Gaussian 09 GINC-KIMIK2028 CBGUSER 000104080 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 244.11679999999984 0 1 AuxInfo=1/0/N:10,9,12,14,17,15,11,16,13,18,8,7,1,2,5,6,3,4/E:(15,16)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1,17.1,18.1/rA:28OO1O1O1O1O1NNCCC3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s3s4;s5s6;;s9;s9;s10;s7s11;s11;s13;s8s15;s14s16;s1s2s12;s9;s9;s10;s10;s12;s12;s14;s15;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9843.inp" -scrdir="/scratch/" chk=000104080.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000104080 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 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 4 5 6 7 8 9 9 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 16 17 18 28 18 7 7 8 8 13 16 10 11 19 20 12 21 22 13 14 18 23 24 15 17 25 16 26 17 27 1.3584 0.9809 1.2232 1.2536 1.2537 1.2548 1.2547 1.4223 1.4202 1.5353 1.5065 1.0968 1.0967 1.5319 1.0982 1.0982 1.3888 1.3893 1.5129 1.0956 1.096 1.3947 1.3947 1.0832 1.3949 1.0876 1.3949 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 3 3 4 5 5 6 10 10 10 11 11 19 9 9 9 12 12 21 9 9 13 10 10 10 18 18 23 7 7 11 11 11 17 13 13 16 8 8 15 14 14 16 1 1 2 1 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 28 4 13 13 6 16 16 11 19 20 19 20 20 12 21 22 21 22 22 13 14 14 18 23 24 23 24 24 11 15 15 17 25 25 16 26 26 15 17 17 16 27 27 2 12 12 111.8725 122.2194 118.887 118.8936 122.0401 118.9772 118.9827 114.5013 105.8095 105.782 109.6473 109.824 111.1887 113.9399 110.069 110.2137 107.2301 107.7334 107.4009 120.9296 118.2273 120.843 113.6898 109.5402 109.1501 107.8676 107.7845 108.6882 121.3545 119.0619 119.5836 119.5733 124.3654 116.0611 119.9971 120.2101 119.7928 120.0253 119.9687 120.006 119.9969 118.0385 121.9646 122.8941 111.7352 125.3367 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 3 3 4 4 5 5 6 6 11 11 11 19 19 19 20 20 20 10 10 19 19 20 20 9 9 9 21 21 21 22 22 22 9 9 14 14 9 9 13 13 10 10 23 23 24 24 7 7 11 11 11 11 25 25 13 13 26 26 8 8 15 15 1 1 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 13 13 13 13 16 16 16 16 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 18 18 15 15 15 15 17 17 17 17 16 16 16 16 17 17 17 17 2 12 11 15 11 15 15 17 15 17 12 21 22 12 21 22 12 21 22 13 14 13 14 13 14 18 23 24 18 23 24 18 23 24 7 15 7 15 17 25 17 25 1 2 1 2 1 2 16 26 16 26 16 27 16 27 8 17 8 17 14 27 14 27 0.7567 178.7377 179.9932 0.0073 -0.0366 179.9775 -179.994 0.0112 -0.032 179.9732 -178.6118 -58.1315 60.1498 -57.7428 62.7374 -178.9813 60.3171 -179.2027 -60.9214 -179.9958 0.0045 61.2784 -118.7213 -61.1784 118.8219 178.3494 -60.9037 57.9884 56.2912 177.0381 -64.0698 -59.0432 61.7037 -179.4042 0.0048 179.9906 -179.9955 -0.0097 -179.9953 -0.1681 0.005 179.8322 -174.6994 3.2224 63.6192 -118.459 -53.5717 124.3501 179.9957 0.0024 0.0095 -179.9838 -0.0001 179.9637 -179.8413 0.1224 -179.9995 -0.0047 -0.0062 179.9886 179.9948 0.0325 0.0 -179.9623 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 43186 LenC2= 7007 LenP2D= 23188. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 3.54D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00193 0.00320 0.00336 0.00690 0.01362 0.01425 0.01568 0.01939 0.01968 0.02155 0.02157 0.02158 0.02176 0.02201 0.02219 0.02224 0.03350 0.03641 0.03672 0.04447 0.04641 0.04834 0.05226 0.08004 0.08716 0.09475 0.09762 0.09870 0.11983 0.13121 0.13257 0.15018 0.15931 0.16001 0.16030 0.20742 0.21786 0.22023 0.22119 0.22696 0.23460 0.24439 0.24923 0.24989 0.25000 0.25007 0.25027 0.25713 0.27967 0.29190 0.30166 0.30735 0.32884 0.33802 0.33890 0.33925 0.34047 0.34174 0.34311 0.34999 0.35142 0.35884 0.37545 0.41428 0.42361 0.43743 0.44914 0.46376 0.47330 0.48466 0.50938 0.51216 0.68325 0.69887 0.81434 0.81564 0.81876 0.93024 RFO step: Lambda=-1.09828692D-06. 1 2 3 0.00121035 0.00000207 0.00000000 0.00000182 0.00000037 0.00000037 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 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 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 2.64822 1.88198 2.36302 2.43650 2.43998 2.43840 2.43521 2.82644 2.80910 2.91270 2.88001 2.09310 2.09317 2.91073 2.09107 2.09072 2.70828 2.69063 2.86724 2.09346 2.09240 2.66612 2.65536 2.06292 2.64847 2.06479 2.66460 2.06581 1.91022 2.15261 2.05709 2.07349 2.17400 2.05086 2.05831 2.02082 1.91763 1.91731 1.89460 1.89450 1.80661 1.93147 1.93708 1.93848 1.89837 1.89762 1.85874 2.17164 2.09222 2.01933 1.95887 1.94307 1.94661 1.88221 1.88551 1.84228 2.13959 2.00168 2.14191 2.14591 2.07341 2.06387 2.06899 2.10079 2.11340 2.07766 2.08562 2.11990 2.07034 2.12474 2.08811 2.13269 1.93627 2.21422 0.00310 -3.13714 -3.14036 0.00132 0.00456 -3.13695 -3.13911 0.00254 -0.00241 3.13925 -3.14059 -1.03114 1.03315 -0.98703 1.12242 -3.09647 0.98943 3.09889 -1.12001 3.13854 -0.00280 0.97297 -2.16838 -0.97957 2.16227 -3.13024 -1.01845 1.03435 1.02066 3.13246 -1.09792 -0.99671 1.11508 -3.11530 0.00063 -3.14106 -3.14121 0.00029 3.14132 -0.00055 -0.00004 3.14127 -3.10890 0.03413 1.02782 -2.11234 -0.95564 2.18738 3.14120 -0.00028 -0.00030 3.14140 -0.00019 3.14139 -3.14150 0.00008 -3.14148 0.00005 0.00001 3.14154 -3.14147 0.00013 0.00019 -3.14140 -0.00001 0.00000 -0.00003 -0.00003 -0.00002 0.00000 0.00000 0.00003 0.00000 -0.00003 -0.00006 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00005 -0.00001 -0.00002 0.00000 -0.00003 -0.00003 0.00002 0.00001 -0.00002 -0.00003 -0.00001 -0.00001 -0.00009 0.00007 0.00003 -0.00002 0.00001 0.00001 -0.00007 0.00002 0.00003 0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00005 -0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00016 0.00016 -0.00014 -0.00014 -0.00024 -0.00024 0.00024 0.00024 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00003 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00016 0.00000 0.00009 0.00017 0.00003 0.00007 0.00009 -0.00013 -0.00012 0.00004 0.00003 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00016 -0.00001 0.00002 0.00006 -0.00003 0.00000 0.00003 -0.00001 0.00005 -0.00001 0.00000 0.00000 0.00005 0.00004 -0.00004 0.00001 -0.00010 0.00005 0.00006 0.00015 0.00002 -0.00001 -0.00006 -0.00002 -0.00010 -0.00002 -0.00005 0.00005 0.00004 -0.00005 0.00003 -0.00004 0.00009 -0.00005 -0.00003 -0.00014 0.00015 -0.00011 0.00016 -0.00002 0.00002 0.00000 -0.00001 0.00005 0.00000 -0.00005 0.00004 0.00002 -0.00006 0.00000 0.00003 -0.00003 0.00001 0.00000 -0.00002 0.00000 0.00011 -0.00010 0.00003 0.00055 0.00089 0.00092 -0.00179 -0.00176 -0.00224 -0.00225 0.00224 0.00224 0.00032 0.00032 0.00036 0.00036 0.00036 0.00040 0.00025 0.00025 0.00029 0.00057 0.00060 0.00048 0.00052 0.00064 0.00067 -0.00002 -0.00028 -0.00031 0.00003 -0.00023 -0.00026 0.00001 -0.00026 -0.00028 0.00006 0.00003 0.00002 0.00000 -0.00001 0.00005 0.00002 0.00009 0.00220 0.00276 0.00248 0.00304 0.00248 0.00304 -0.00001 -0.00001 0.00002 0.00002 -0.00005 0.00006 -0.00011 -0.00001 -0.00006 -0.00005 -0.00005 -0.00005 0.00007 -0.00004 0.00006 -0.00004 0.00034 0.00000 -0.00016 -0.00029 -0.00004 -0.00013 -0.00014 0.00030 0.00029 0.00008 0.00011 -0.00004 -0.00006 0.00004 0.00001 0.00005 -0.00024 0.00006 0.00004 -0.00012 0.00009 0.00008 0.00001 0.00000 -0.00009 0.00005 0.00005 0.00003 -0.00001 0.00011 0.00003 -0.00014 0.00022 -0.00012 -0.00009 -0.00019 -0.00014 -0.00008 0.00008 -0.00003 0.00043 -0.00008 0.00014 -0.00004 -0.00004 0.00012 -0.00009 0.00003 -0.00014 0.00010 -0.00001 0.00036 -0.00033 0.00030 -0.00037 0.00006 0.00009 -0.00005 -0.00004 -0.00009 0.00009 0.00000 0.00004 -0.00008 0.00004 0.00002 0.00000 -0.00003 0.00001 -0.00008 0.00007 0.00006 -0.00028 0.00023 -0.00034 -0.00099 0.00125 0.00119 0.00100 0.00095 -0.00016 -0.00015 0.00016 0.00016 -0.00012 -0.00013 -0.00019 -0.00027 -0.00028 -0.00033 0.00012 0.00011 0.00006 -0.00109 -0.00113 -0.00083 -0.00087 -0.00136 -0.00140 -0.00015 0.00048 0.00057 -0.00024 0.00038 0.00048 -0.00018 0.00045 0.00055 -0.00003 0.00003 0.00001 0.00007 0.00001 -0.00007 -0.00003 -0.00010 -0.00531 -0.00601 -0.00596 -0.00666 -0.00600 -0.00670 -0.00001 -0.00003 -0.00007 -0.00009 -0.00001 -0.00005 0.00006 0.00003 0.00003 0.00002 0.00005 0.00004 0.00001 0.00004 0.00002 0.00005 0.00018 0.00000 -0.00007 -0.00013 0.00000 -0.00006 -0.00005 0.00017 0.00017 0.00011 0.00014 -0.00003 -0.00004 0.00005 0.00002 0.00004 -0.00008 0.00005 0.00006 -0.00006 0.00006 0.00008 0.00004 -0.00001 -0.00005 0.00005 0.00004 0.00003 0.00004 0.00015 -0.00001 -0.00013 0.00012 -0.00007 -0.00004 -0.00004 -0.00012 -0.00010 0.00002 -0.00005 0.00033 -0.00010 0.00009 0.00001 0.00000 0.00007 -0.00007 0.00000 -0.00005 0.00005 -0.00004 0.00021 -0.00019 0.00018 -0.00021 0.00004 0.00011 -0.00005 -0.00006 -0.00004 0.00009 -0.00005 0.00008 -0.00005 -0.00002 0.00002 0.00004 -0.00006 0.00003 -0.00008 0.00005 0.00005 -0.00017 0.00013 -0.00031 -0.00044 0.00214 0.00211 -0.00078 -0.00081 -0.00240 -0.00240 0.00240 0.00240 0.00020 0.00019 0.00017 0.00010 0.00009 0.00007 0.00037 0.00036 0.00035 -0.00052 -0.00053 -0.00035 -0.00035 -0.00072 -0.00072 -0.00017 0.00019 0.00026 -0.00021 0.00015 0.00022 -0.00017 0.00019 0.00026 0.00003 0.00006 0.00003 0.00006 -0.00001 -0.00001 -0.00001 -0.00002 -0.00311 -0.00325 -0.00348 -0.00362 -0.00352 -0.00366 -0.00002 -0.00004 -0.00005 -0.00007 -0.00006 0.00001 -0.00005 0.00002 -0.00003 -0.00003 -0.00001 -0.00001 0.00008 0.00001 0.00008 0.00001 2.64840 1.88199 2.36295 2.43637 2.43998 2.43834 2.43516 2.82661 2.80927 2.91281 2.88015 2.09307 2.09313 2.91079 2.09109 2.09076 2.70820 2.69068 2.86729 2.09340 2.09246 2.66619 2.65540 2.06292 2.64843 2.06484 2.66465 2.06583 1.91026 2.15276 2.05707 2.07335 2.17411 2.05079 2.05828 2.02077 1.91751 1.91721 1.89462 1.89445 1.80694 1.93136 1.93717 1.93850 1.89837 1.89769 1.85867 2.17164 2.09217 2.01938 1.95883 1.94328 1.94643 1.88240 1.88530 1.84233 2.13970 2.00163 2.14185 2.14587 2.07349 2.06382 2.06906 2.10074 2.11338 2.07768 2.08566 2.11985 2.07036 2.12466 2.08816 2.13274 1.93610 2.21435 0.00279 -3.13758 -3.13822 0.00343 0.00377 -3.13776 -3.14152 0.00014 0.00000 -3.14154 -3.14039 -1.03095 1.03332 -0.98693 1.12251 -3.09640 0.98981 3.09925 -1.11966 3.13802 -0.00333 0.97262 -2.16873 -0.98029 2.16154 -3.13041 -1.01825 1.03462 1.02045 3.13261 -1.09770 -0.99688 1.11528 -3.11504 0.00065 -3.14100 -3.14117 0.00036 3.14132 -0.00057 -0.00005 3.14125 -3.11201 0.03088 1.02434 -2.11596 -0.95916 2.18373 3.14119 -0.00032 -0.00035 3.14133 -0.00025 3.14140 -3.14155 0.00010 -3.14151 0.00002 0.00000 3.14153 -3.14139 0.00014 0.00027 -3.14138 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000236 0.000051 0.009175 0.001210 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.864071e-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 1 1 2 3 4 5 6 7 8 9 9 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 16 17 18 28 18 7 7 8 8 13 16 10 11 19 20 12 21 22 13 14 18 23 24 15 17 25 16 26 17 27 1.4014 0.9959 1.2505 1.2893 1.2912 1.2903 1.2887 1.4957 1.4865 1.5413 1.524 1.1076 1.1077 1.5403 1.1065 1.1064 1.4332 1.4238 1.5173 1.1078 1.1072 1.4108 1.4052 1.0917 1.4015 1.0926 1.41 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 18 3 3 4 5 5 6 10 10 10 11 11 19 9 9 9 12 12 21 9 9 13 10 10 10 18 18 23 7 7 11 11 11 17 13 13 16 8 8 15 14 14 16 1 1 2 1 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 28 4 13 13 6 16 16 11 19 20 19 20 20 12 21 22 21 22 22 13 14 14 18 23 24 23 24 24 11 15 15 17 25 25 16 26 26 15 17 17 16 27 27 2 12 12 109.4476 123.3354 117.8623 118.802 124.5609 117.5058 117.9327 115.7842 109.8719 109.8536 108.5527 108.5467 103.5111 110.6649 110.9864 111.0669 108.7688 108.7256 106.4979 124.4257 119.8753 115.6989 112.2349 111.3298 111.5326 107.8429 108.0318 105.5551 122.5896 114.6881 122.7223 122.9515 118.7975 118.251 118.5444 120.3666 121.089 119.0412 119.4973 121.4614 118.6215 121.7385 119.64 122.194 110.9402 126.8657 -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 = -0.0001|-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 = 0.0001|-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 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 28 28 3 3 4 4 5 5 6 6 11 11 11 19 19 19 20 20 20 10 10 19 19 20 20 9 9 9 21 21 21 22 22 22 9 9 14 14 9 9 13 13 10 10 23 23 24 24 7 7 11 11 11 11 25 25 13 13 26 26 8 8 15 1 1 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 18 18 13 13 13 13 16 16 16 16 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 18 18 15 15 15 15 17 17 17 17 16 16 16 16 17 17 17 2 12 11 15 11 15 15 17 15 17 12 21 22 12 21 22 12 21 22 13 14 13 14 13 14 18 23 24 18 23 24 18 23 24 7 15 7 15 17 25 17 25 1 2 1 2 1 2 16 26 16 26 16 27 16 27 8 17 8 17 14 27 14 0.1775 -179.7447 -179.9294 0.0757 0.2612 -179.7338 -179.8579 0.1456 -0.1379 -180.1343 -179.9427 -59.0798 59.1951 -56.5527 64.3102 -177.4149 56.6904 177.5533 -64.1718 179.8254 -0.1604 55.747 -124.2388 -56.1254 123.8888 -179.3498 -58.3527 59.2641 58.4797 179.4768 -62.9064 -57.1075 63.8896 -178.4937 0.0359 -179.9696 -179.9778 0.0167 179.9846 -0.0316 -0.0024 179.9814 -178.1266 1.9557 58.8897 -121.0281 -54.7544 125.3279 179.9777 -0.0162 -0.0172 179.9888 -0.0108 179.9885 -179.9947 0.0046 -179.9935 0.0029 0.0004 179.9968 -179.993 0.0077 0.0106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.11679999999984 AuxInfo=1/0/N:10,9,12,14,17,15,11,16,13,18,8,7,1,2,5,6,3,4/E:(15,16)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1,17.1,18.1/rA:28OO1O1O1O1O1NNCCC3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s3s4;s5s6;;s9;s9;s10;s7s11;s11;s13;s8s15;s14s16;s1s2s12;s9;s9;s10;s10;s12;s12;s14;s15;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.268546 0.000000 8.903286 8.545871 0.000000 6.826804 6.762830 2.195292 0.000000 10.530904 8.848593 6.201514 7.025053 0.000000 11.106765 9.769473 4.799588 6.214049 2.195273 0.000000 7.684350 7.293369 1.253637 1.253703 5.978610 4.998776 0.000000 10.181846 8.708180 4.986875 5.980967 1.254775 1.254714 4.866124 0.000000 4.946819 4.391221 4.157811 2.495018 6.400401 6.413217 2.904291 5.704171 0.000000 3.742869 2.865398 5.681550 3.986270 6.923903 7.369122 4.429936 6.471435 1.535334 0.000000 6.261670 5.300573 3.575040 2.752186 4.929351 4.929894 2.451042 4.197940 1.506542 2.558403 0.000000 2.378235 2.434310 6.581770 4.583412 8.454634 8.828403 5.346170 7.975348 2.571500 1.531873 3.926207 0.000000 7.458796 6.661057 2.305963 2.306098 4.721478 4.122302 1.422350 3.714456 2.519786 3.855238 1.388818 5.087588 0.000000 6.476223 5.051408 4.721933 4.140672 4.121088 4.721454 3.723968 3.713998 2.485873 2.805688 1.389264 4.334792 2.416043 0.000000 8.663437 7.631189 2.708184 3.561991 3.570160 2.728340 2.428092 2.438248 3.795850 4.960454 2.405554 6.316522 1.394732 2.789719 0.000000 8.827199 7.465983 4.102670 4.720787 2.306087 2.306100 3.708637 1.420189 4.284022 5.097244 2.777751 6.584755 2.415823 2.415820 1.394861 0.000000 7.833451 6.275516 4.930868 4.951250 2.727096 3.569678 4.211947 2.437552 3.773426 4.197040 2.405814 5.727595 2.789723 1.394733 2.416042 1.394859 0.000000 1.358366 1.223247 8.034434 6.083762 9.205079 9.864708 6.787529 8.899692 3.925254 2.549067 5.106835 1.512880 6.381242 5.185954 7.508344 7.568969 6.522967 0.000000 4.990759 4.757194 4.083827 2.279050 6.928698 6.784584 2.890511 6.168204 1.096824 2.116092 2.140997 2.743628 2.829713 3.192746 4.138569 4.772907 4.394762 4.142738 0.000000 5.067513 4.765366 4.084591 2.278760 6.931628 6.787366 2.891272 6.170988 1.096709 2.115643 2.143151 2.763822 2.831725 3.195215 4.140925 4.775642 4.397520 4.173219 1.809792 0.000000 3.965130 2.768506 6.090655 4.567550 6.682908 7.313360 4.870083 6.345080 2.172653 1.098184 2.808258 2.132899 4.132153 2.715574 5.082800 5.036294 4.016759 2.735493 2.463523 3.039892 0.000000 4.039448 2.776388 6.096014 4.564699 6.713451 7.338307 4.874939 6.372578 2.174473 1.098158 2.825653 2.139477 4.146010 2.745609 5.102251 5.062516 4.047484 2.764834 3.041454 2.452802 1.770104 0.000000 2.653745 3.100106 6.542520 4.479156 8.882008 9.117646 5.349570 8.332299 2.825441 2.160935 4.234896 1.095595 5.265045 4.803204 6.544629 6.932732 6.179193 2.122790 3.117076 2.570356 3.045283 2.474193 0.000000 2.577402 3.128730 6.498863 4.441908 8.843906 9.073272 5.307770 8.291121 2.796975 2.156248 4.199269 1.096009 5.223542 4.772755 6.501498 6.892597 6.145170 2.122016 2.517396 3.109759 2.477133 3.047370 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0.46218 0.46720 0.47972 0.49612 0.51111 0.53256 0.53465 0.54754 0.55882 0.56235 0.57048 0.59092 0.60043 0.60183 0.62202 0.63225 0.64826 0.65645 0.66250 0.67132 0.67606 0.67870 0.72061 0.72784 0.73997 0.76257 0.78165 0.79086 0.79662 0.80147 0.83286 0.85778 0.86927 0.88359 0.90432 0.91313 0.93112 0.93716 0.94892 0.96629 1.01006 1.04417 1.05787 1.07086 1.07484 1.11936 1.12228 1.17160 1.18152 1.26544 1.30782 1.34011 1.35997 1.38696 1.41111 1.48380 1.54941 1.55770 1.60144 1.67309 1.77020 1.81799 22.24772 22.40421 22.50976 22.53577 22.55810 22.62015 22.65825 22.67969 22.68812 22.76506 31.31957 31.34425 41.44175 41.44737 41.45746 41.51394 41.56100 41.57842 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 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6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13229 0.85944 0.95185 0.86860 1.00689 1.20693 1.26448 0.19255 0.40525 0.50450 1.13248 0.85921 0.97501 0.84003 1.30596 1.07752 1.01584 0.44831 0.19585 0.36878 1.13268 0.85886 0.98679 0.92195 1.05963 1.21872 1.03993 0.25481 0.35023 0.35673 1.13266 0.85886 0.98536 0.92656 0.97397 1.31653 1.03704 0.17181 0.40159 0.36723 1.13268 0.85887 0.98705 0.92034 1.37726 0.90224 1.03806 0.43829 0.17442 0.35860 1.13268 0.85887 0.98721 0.92237 1.08239 1.19751 1.03686 0.27708 0.33458 0.35675 1.15951 0.83050 0.89603 0.59019 0.96386 1.02452 0.98645 0.04207 0.18150 0.30441 1.15951 0.83051 0.89736 0.58246 1.01732 0.97300 0.98411 0.15452 0.06973 0.30547 1.17420 0.81411 0.72433 0.63292 0.84668 0.91469 0.93975 0.04460 0.10724 0.26020 1.17422 0.81417 0.71883 0.63324 0.85251 0.89751 0.93434 0.05966 0.10910 0.19602 1.17438 0.81374 0.76506 0.38067 0.93535 0.94175 0.72199 -0.12511 -0.12667 0.16819 1.17419 0.81414 0.72508 0.64089 0.86626 0.89714 0.94510 0.07356 0.14574 0.21908 1.17421 0.81382 0.76085 0.34259 0.96770 0.80925 0.86794 -0.17668 -0.03455 0.21764 1.17431 0.81394 0.75105 0.57907 0.95151 0.93616 0.76244 0.07147 0.04301 0.23510 1.17433 0.81388 0.75480 0.60221 0.96738 0.94419 0.72230 0.20299 0.18864 0.18164 1.17426 0.81394 0.76829 0.30898 0.83071 0.94224 0.85938 -0.09539 -0.27508 0.21815 1.17438 0.81390 0.75783 0.57884 0.92842 0.97870 0.71306 0.13722 0.17264 0.19802 1.17460 0.81396 0.80812 0.21075 0.84320 0.89527 0.71890 0.08699 0.10782 0.17912 0.51022 0.24541 0.51022 0.24387 0.51706 0.26752 0.51680 0.26231 0.51065 0.23994 0.51031 0.24247 0.51704 0.19009 0.49985 0.15942 0.50938 0.19034 0.47710 0.13991 -5.5017 1.1698 0.0454 5.6248 -115.5622 -125.1755 -99.2225 -2.4596 -0.9124 0.5242 -2.2421 -11.8554 14.0976 -2.4596 -0.9124 0.5242 -245.0607 33.5310 -0.0694 -5.9204 -24.0128 4.5253 7.8022 -4.5441 0.5657 -3.4970 -6044.7853 -1971.7033 -111.9196 -455.5022 -47.7616 56.9110 1.0119 2.1555 0.2796 -1628.0744 -1059.6380 -286.8450 19.5443 -5.1552 4.4876 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 0 244.11679999999984 AuxInfo=1/0/N:10,9,12,14,17,15,11,16,13,18,8,7,1,2,5,6,3,4/E:(15,16)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1,17.1,18.1/rA:28OO1O1O1O1O1NNCCC3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s3s4;s5s6;;s9;s9;s10;s7s11;s11;s13;s8s15;s14s16;s1s2s12;s9;s9;s10;s10;s12;s12;s14;s15;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322666 0.000000 9.113025 8.790239 0.000000 6.999498 7.007778 2.271404 0.000000 10.765265 9.092469 6.225913 7.181713 0.000000 11.322606 10.022946 4.731501 6.290202 2.283024 0.000000 7.844970 7.506882 1.289340 1.291184 6.075253 5.024977 0.000000 10.408155 8.957415 4.976432 6.106735 1.290345 1.288658 4.934190 0.000000 4.939825 4.407772 4.386529 2.729998 6.551480 6.578160 3.100364 5.865088 0.000000 3.773725 2.882182 5.910541 4.233176 7.084908 7.550209 4.630145 6.646179 1.541333 0.000000 6.309696 5.379578 3.707853 2.890694 5.068875 5.074753 2.569079 4.341892 1.524034 2.596531 0.000000 2.405375 2.478367 6.772913 4.759977 8.619254 8.987039 5.491184 8.139678 2.534533 1.540292 3.932723 0.000000 7.554309 6.788845 2.387887 2.401061 4.793422 4.181973 1.495689 3.777718 2.616532 3.953900 1.433162 5.149631 0.000000 6.637891 5.223065 4.804964 4.304268 4.182171 4.800757 3.824342 3.783098 2.551804 2.907756 1.423819 4.437891 2.418877 0.000000 8.800457 7.804041 2.691291 3.626604 3.639906 2.771873 2.447517 2.489307 3.914234 5.087521 2.496092 6.411455 1.410849 2.814888 0.000000 8.979194 7.643767 4.092705 4.810629 2.376222 2.380133 3.745293 1.486513 4.378672 5.206902 2.855380 6.679902 2.417522 2.420931 1.401512 0.000000 8.010649 6.462595 4.985589 5.104246 2.777963 3.653788 4.304387 2.502415 3.865162 4.307550 2.485597 5.841298 2.811847 1.405157 2.452616 1.410048 0.000000 1.401378 1.250457 8.233213 6.269169 9.401408 10.056960 6.945264 9.095278 3.894860 2.538372 5.132001 1.517277 6.457990 5.312955 7.625420 7.692426 6.663830 0.000000 5.042221 4.845787 4.250630 2.416573 7.087919 6.925327 3.008169 6.320894 1.107620 2.182465 2.150279 2.750589 2.884609 3.281989 4.223555 4.859389 4.502972 4.175376 0.000000 5.052462 4.823313 4.255634 2.418129 7.087873 6.927111 3.012520 6.321053 1.107660 2.182260 2.150231 2.751412 2.886882 3.279952 4.225278 4.859508 4.501492 4.169177 1.739830 0.000000 4.048164 2.815566 6.322686 4.820860 6.866756 7.521517 5.080394 6.544902 2.195866 1.106547 2.873413 2.166503 4.246866 2.844441 5.231939 5.172191 4.152620 2.763122 2.564106 3.107619 0.000000 4.058883 2.774527 6.327429 4.822245 6.869474 7.525718 5.084252 6.547719 2.196745 1.106362 2.875435 2.165804 4.250309 2.844831 5.235589 5.174911 4.153788 2.751557 3.108259 2.564026 1.773077 0.000000 2.637593 3.161723 6.704869 4.608476 9.039481 9.254238 5.459216 8.481898 2.787309 2.200244 4.229660 1.107813 5.306707 4.902624 6.617878 7.013693 6.288205 2.135284 3.084042 2.541960 3.100236 2.548293 0.000000 2.608595 3.184461 6.715455 4.623327 9.042496 9.259731 5.470373 8.486931 2.797425 2.202370 4.237477 1.107248 5.315665 4.907187 6.625509 7.019316 6.292258 2.137336 2.552591 3.098913 2.545210 3.100804 1.763838 0.000000 5.965912 4.314882 5.796132 5.003133 4.821116 5.758668 4.726971 4.649076 2.733289 2.462674 2.171736 3.977365 3.415347 1.091652 3.906383 3.403418 2.149025 4.587746 3.526095 3.522558 2.226405 2.223624 4.563623 4.566189 0.000000 9.726376 8.842202 2.308087 3.909042 3.990821 2.454859 2.621188 2.711857 4.792830 6.072960 3.480252 7.323269 2.177833 3.907509 1.092640 2.177058 3.445570 8.600867 4.980219 4.982785 6.252974 6.257155 7.461210 7.469437 4.999022 0.000000 8.456349 6.679591 6.042866 6.184430 2.439922 3.982754 5.396617 2.704538 4.739316 4.910923 3.478736 6.446352 3.904886 2.187602 3.434770 2.169770 1.093178 7.070163 5.413108 5.410870 4.622059 4.622229 6.960352 6.962855 2.497139 4.338453 0.000000 0.995903 2.402143 10.037550 7.957191 11.321404 12.027267 8.760677 11.055493 5.787984 4.502247 7.087713 3.275372 8.385321 7.272480 9.583556 9.660820 8.607102 1.971046 5.941216 5.945294 4.653697 4.656793 3.549043 3.531028 6.500395 10.543354 8.953118 0.000000 0.6806469 0.1723003 0.1378503 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= 190 190 190 190 190 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 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= 8256 NPrTT= 43186 LenC2= 6955 LenP2D= 22898. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 4.16D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 190 190 191 191 191 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -946.001419801454 -946.095161330925 -0.093741529471 -943.792461751607 2.302699579318 -946.296756788374 -2.504295036767 -946.429337731858 -0.132580943484 -946.228615779755 0.200721952103 -946.543732555327 -0.315116775572 -946.578146150062 -0.034413594735 -946.594109673084 -0.015963523023 -946.596697258058 -0.002587584974 -946.597753502435 -0.001056244377 -946.597803510494 -0.000050008059 -946.597811855083 -0.000008344589 -946.597816789773 -0.000004934690 -946.597824132407 -0.000007342634 -946.597825381943 -0.000001249535 -946.597877444475 -0.000052062533 -946.597877623359 -0.000000178884 -946.597877518101 0.000000105258 -946.597877660626 -0.000000142525 -946.597877722952 -0.000000062326 -946.597877726684 -0.000000003733 -946.597877726965 -0.000000000281 -946.597877727009 -0.000000000044 -946.597877727022 -0.000000000012 -946.597877727040 -0.000000000018 -946.597877727 26 9.439295111973e+02 -4.738901271163e+03 1.587129885777e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.16452445e+00 4.60231034e-01 1.78477392e-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 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.018477678 -0.023953395 0.001490763 0.005633241 0.045088173 -0.003461267 0.045704005 -0.023784346 0.000517493 -0.042632615 -0.024424569 -0.000368665 -0.003248459 0.050521892 -0.000215003 0.034369255 -0.037093940 0.000451748 0.006029096 -0.002121221 0.000120615 0.007937812 0.000846099 0.000151580 -0.024157685 0.017002565 -0.000290252 -0.002820069 0.012371377 -0.000056203 -0.046119831 -0.006883685 -0.000693955 0.006214164 -0.003765399 -0.000322983 0.018502945 0.029075947 0.000097038 0.018464585 0.015412800 -0.000041137 0.017711069 -0.009905463 0.000212802 -0.027902936 -0.013787437 -0.000225256 -0.007292061 0.017136730 -0.000137637 0.020697766 -0.022684161 0.003158152 0.001153190 -0.010928407 -0.001688648 0.001282078 -0.010981979 0.001819154 0.000965523 0.005772299 0.003199649 0.000847748 0.005553639 -0.003251569 -0.003582480 -0.008062467 -0.003150807 -0.004126871 -0.007670971 0.002642288 -0.007545665 -0.002920327 -0.000032900 0.003244162 -0.002658916 0.000051114 0.006760963 0.003617795 0.000059353 -0.007611248 0.009227365 -0.000035465 0.050521892 0.016105227 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -946.625508564017 -946.625533153198 -0.000024589181 -946.625532614939 0.000000538259 -946.625533069120 -0.000000454180 -946.625533215403 -0.000000146283 -946.625533460696 -0.000000245293 -946.625533461767 -0.000000001071 -946.625533462094 -0.000000000327 -946.625533462196 -0.000000000102 -946.625533462184 0.000000000012 -946.625533462 10 9.425483621345e+02 -4.684725590660e+03 1.561023579897e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 -18.826667 -18.821733 -18.820751 -18.820110 -18.819967 -18.785252 -14.234093 -14.231180 -10.056658 -10.008416 -10.003561 -9.987907 -9.970710 -9.969092 -9.959881 -9.940118 -9.937830 -9.929214 -1.132592 -1.130164 -1.033581 -0.976268 -0.975295 -0.953901 -0.857414 -0.792015 -0.770643 -0.748628 -0.704514 -0.678694 -0.652269 -0.609076 -0.585367 -0.552195 -0.545584 -0.519375 -0.493394 -0.491133 -0.487664 -0.486433 -0.478021 -0.463246 -0.462313 -0.453098 -0.440878 -0.438479 -0.425800 -0.421229 -0.385130 -0.383067 -0.379376 -0.361531 -0.360544 -0.346097 -0.337975 -0.326620 -0.294068 -0.293158 -0.288278 -0.284044 -0.280560 -0.278259 -0.274423 -0.257634 -0.256725 -0.251407 -0.160438 -0.157810 -0.082767 -0.070022 -0.067418 0.018464 0.024709 0.049424 0.052774 0.055523 0.077683 0.087684 0.108164 0.108513 0.121726 0.125438 0.126509 0.132937 0.141258 0.144074 0.150238 0.167126 0.168360 0.178037 0.186513 0.190694 0.204614 0.211590 0.218051 0.223845 0.233505 0.248672 0.254144 0.260052 0.266935 0.285679 0.287146 0.291117 0.304282 0.310911 0.317497 0.330086 0.338351 0.349927 0.351774 0.352641 0.364003 0.370266 0.384495 0.386286 0.404078 0.417958 0.423935 0.441673 0.453764 0.461198 0.465977 0.480391 0.489862 0.517663 0.524898 0.541725 0.546797 0.552092 0.555307 0.568342 0.576744 0.595659 0.609960 0.631487 0.641275 0.647377 0.651124 0.661767 0.669525 0.673991 0.717048 0.723019 0.729438 0.754865 0.773768 0.785636 0.792952 0.795552 0.829089 0.849481 0.870180 0.881998 0.891784 0.909919 0.915004 0.938593 0.948802 0.969764 1.012286 1.033109 1.040448 1.045557 1.077571 1.103613 1.119612 1.129179 1.160099 1.261213 1.296566 1.337489 1.352882 1.377952 1.398317 1.471042 1.533787 1.553620 1.566131 1.666066 1.727663 1.766220 22.244812 22.393373 22.503821 22.529546 22.546548 22.610303 22.641542 22.658589 22.674171 22.733476 31.308947 31.334151 41.429063 41.436109 41.437838 41.505575 41.529617 41.549095 29.116079 29.116332 29.116513 29.116594 29.116750 29.117222 22.046938 22.046740 15.957775 15.954078 15.953759 15.955442 15.952253 15.953560 15.953540 15.955573 15.956207 15.957246 2.497939 2.500089 2.512058 2.817410 2.819116 2.855555 1.590193 1.771231 1.652416 1.611362 1.698021 2.054307 1.820718 1.624344 1.667209 2.199062 1.754376 2.259177 1.635203 1.875227 1.735964 1.841998 1.629858 1.000240 2.207445 2.120967 2.175561 1.398810 2.107374 1.228776 1.499361 1.297372 1.449329 1.327034 1.891093 1.736297 1.569472 1.136671 1.735526 2.398963 2.402285 2.070268 1.359544 2.367351 2.402491 2.588619 2.595263 2.442634 2.373492 2.515101 1.687386 2.105073 2.176833 2.508945 1.917452 1.874621 2.260071 2.196872 1.660985 1.444692 1.623007 1.705339 1.490240 2.296654 1.357738 2.055593 2.254740 1.843713 2.397947 1.872545 1.561872 2.529715 1.966777 1.393546 1.689778 2.716924 1.577899 1.255063 1.564050 2.033266 1.163823 1.168078 1.389880 1.715659 1.370226 2.213896 1.824368 1.413716 2.159024 1.965036 1.832686 2.064428 2.055361 1.642221 1.526433 2.250689 2.100213 2.438256 1.538376 1.280180 2.278134 2.227066 2.628252 1.689435 2.172452 3.171763 2.413645 2.637794 1.942231 2.425013 2.483199 2.679981 2.019037 3.137561 2.575606 2.449450 2.213021 2.638655 2.097194 2.644062 2.505660 2.455710 2.634087 2.379210 2.297448 2.299540 2.275322 2.858352 2.309681 2.585502 2.423368 2.315271 2.596299 2.772629 2.818497 2.829322 2.640955 2.785238 2.630791 2.982255 3.060152 2.787631 2.981066 2.827728 2.746541 2.493556 3.019988 2.685597 3.036146 2.636956 2.759504 2.741466 3.044472 3.770802 3.144097 3.725487 2.888991 3.179423 4.812392 4.750663 4.864164 5.159499 5.326518 5.321220 57.408919 57.403205 57.413665 57.406827 57.409812 57.404992 57.382941 57.393450 57.391667 57.382132 80.066902 80.066997 105.851678 105.851099 105.854005 105.843013 105.838620 105.837184 9.425483621345D+02 PT2104.700S 2017-07-29T01:15:47.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O O O N N C C C C C C C C C C H H H H H H H H H H -0.392791 -0.219003 -0.180345 -0.171602 -0.187815 -0.186295 0.020966 0.026005 -0.458709 -0.389586 0.350660 -0.501172 0.257221 -0.318062 -0.552362 0.454527 -0.453011 0.161268 0.244378 0.245909 0.215422 0.220893 0.249415 0.247216 0.292872 0.340735 0.300275 0.382991 0.00000 -18.78525 -14.23409 -14.23118 -10.05666 -10.00842 -10.00356 -9.98791 -9.97071 -9.96909 -9.95988 -9.94012 -9.93783 -9.92921 -1.13259 -1.13016 -1.03358 -0.97627 -0.97530 -0.95390 -0.85741 -0.79202 -0.77064 -0.74863 -0.70451 -0.67869 -0.65227 -0.60908 -0.58537 -0.55220 -0.54558 -0.51937 -0.49339 -0.49113 -0.48766 -0.48643 -0.47802 -0.46325 -0.46231 -0.45310 -0.44088 -0.43848 -0.42580 -0.42123 -0.38513 -0.38307 -0.37938 -0.36153 -0.36054 -0.34610 -0.33798 -0.32662 -0.29407 -0.29316 -0.28828 -0.28404 -0.28056 -0.27826 -0.27442 -0.25763 -0.25673 -0.25141 -0.16044 -0.15781 -0.08277 -0.07002 -0.06742 0.01846 0.02471 0.04942 0.05277 0.05552 0.07768 0.08768 0.10816 0.10851 0.12173 0.12544 0.12651 0.13294 0.14126 0.14407 0.15024 0.16713 0.16836 0.17804 0.18651 0.19069 0.20461 0.21159 0.21805 0.22384 0.23351 0.24867 0.25414 0.26005 0.26694 0.28568 0.28715 0.29112 0.30428 0.31091 0.31750 0.33009 0.33835 0.34993 0.35177 0.35264 0.36400 0.37027 0.38449 0.38629 0.40408 0.41796 0.42393 0.44167 0.45376 0.46120 0.46598 0.48039 0.48986 0.51766 0.52490 0.54173 0.54680 0.55209 0.55531 0.56834 0.57674 0.59566 0.60996 0.63149 0.64128 0.64738 0.65112 0.66177 0.66952 0.67399 0.71705 0.72302 0.72944 0.75487 0.77377 0.78564 0.79295 0.79555 0.82909 0.84948 0.87018 0.88200 0.89178 0.90992 0.91500 0.93859 0.94880 0.96976 1.01229 1.03311 1.04045 1.04556 1.07757 1.10361 1.11961 1.12918 1.16010 1.26121 1.29657 1.33749 1.35288 1.37795 1.39832 1.47104 1.53379 1.55362 1.56613 1.66607 1.72766 1.76622 22.24481 22.39337 22.50382 22.52955 22.54655 22.61030 22.64154 22.65859 22.67417 22.73348 31.30895 31.33415 41.42906 41.43611 41.43784 41.50558 41.52962 41.54909 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 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13237 0.85936 0.95503 0.89026 0.99149 1.18604 1.26580 0.20881 0.40737 0.51475 1.13255 0.85916 0.97808 0.85457 1.30520 1.05591 1.01236 0.45537 0.20308 0.37465 1.13277 0.85880 0.99271 0.93176 1.00725 1.23922 1.03819 0.24536 0.37484 0.36578 1.13275 0.85882 0.99104 0.93446 0.96199 1.29285 1.03450 0.20596 0.40318 0.37433 1.13277 0.85881 0.99296 0.92950 1.37227 0.87558 1.03526 0.44747 0.18201 0.36742 1.13277 0.85880 0.99359 0.93044 1.09160 1.15727 1.03337 0.29514 0.33089 0.36416 1.15968 0.83046 0.89433 0.65460 0.94215 1.00026 0.96214 0.04208 0.18311 0.31171 1.15966 0.83047 0.89510 0.64274 0.99506 0.95179 0.96280 0.16085 0.06648 0.31148 1.17423 0.81415 0.72277 0.65290 0.83670 0.91284 0.93597 0.03866 0.12599 0.24206 1.17425 0.81422 0.71899 0.64387 0.84505 0.89116 0.93557 0.06708 0.10630 0.19121 1.17447 0.81380 0.76237 0.43751 0.91840 0.91724 0.71473 -0.14567 -0.14838 0.18096 1.17422 0.81416 0.72401 0.65579 0.85913 0.89230 0.94063 0.06876 0.14047 0.22493 1.17438 0.81384 0.75801 0.44893 0.94937 0.76797 0.85240 -0.17658 -0.04569 0.22901 1.17436 0.81397 0.75046 0.59621 0.94449 0.92042 0.75830 0.08835 0.04633 0.24430 1.17435 0.81390 0.75457 0.61352 0.95635 0.94165 0.72518 0.18887 0.15765 0.18955 1.17437 0.81394 0.76648 0.37482 0.80256 0.93342 0.84529 -0.10587 -0.26352 0.22434 1.17440 0.81395 0.75720 0.58372 0.91680 0.97174 0.71906 0.12703 0.15267 0.20132 1.17471 0.81393 0.80911 0.24649 0.83198 0.87854 0.70212 0.08603 0.09390 0.18692 0.50436 0.24637 0.50432 0.24639 0.51183 0.26535 0.51163 0.26366 0.50483 0.23994 0.50508 0.23930 0.51510 0.20330 0.49532 0.16687 0.50480 0.19936 0.47202 0.14669 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 O O O O O O N N C C C C C C C C C C H H H H H H H H H H -0.411291 -0.230928 -0.186695 -0.189879 -0.194050 -0.188048 0.019496 0.023585 -0.456266 -0.387697 0.374575 -0.494413 0.228352 -0.337178 -0.515588 0.434176 -0.417892 0.176266 0.249265 0.249293 0.222821 0.224705 0.255222 0.255621 0.281598 0.337809 0.295844 0.381294 0.00000 -2.16841698e+00 4.68912254e-01 1.95605562e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.5116 1.1919 0.0497 5.6392 -117.4658 -125.1171 -100.4095 -0.9902 -0.1649 0.2315 -3.1350 -10.7863 13.9213 -0.9902 -0.1649 0.2315 -240.6187 35.9038 1.5516 -5.5827 -27.5808 1.4235 6.4346 -4.0112 1.2588 -1.4360 -6454.1123 -2024.5685 -112.7714 -414.9135 1.8007 78.0565 1.2856 4.4424 0.9979 -1706.0827 -1118.5569 -296.5837 8.3923 -0.9879 7.1617 0 -946.6255335 4.701E-9 9.515E-5 -2.3307896,-8.0193558,10.3501454,-0.7362095,-0.1225853,0.17212 C01 [X(C10H10N2O6)] -2.168417 0.4689123 0.0195606 @ -0.000001733 -0.000003476 -0.000041198 -0.000008882 -0.000037969 0.000003249 -0.000054898 -0.000036046 0.000148871 0.000040731 -0.000036121 0.000130960 0.000008880 0.000006564 -0.000218149 0.000003372 0.000017946 -0.000219644 0.000005532 0.000049216 -0.000396669 -0.000026149 0.000003485 0.000622702 0.000010301 0.000011067 -0.000004842 0.000022087 0.000013430 0.000023840 -0.000019419 0.000023814 0.000013762 0.000013393 0.000008690 -0.000064165 0.000037619 0.000059254 0.000113139 0.000028832 -0.000037419 0.000000875 0.000004923 -0.000018423 -0.000015360 -0.000049387 0.000003537 -0.000165593 0.000009439 0.000013405 -0.000027277 -0.000004586 0.000007059 0.000059471 0.000003978 -0.000010767 -0.000009787 0.000008712 -0.000000519 0.000008201 -0.000004119 -0.000016342 -0.000014163 0.000010930 -0.000019874 0.000000930 -0.000005632 -0.000008470 0.000025072 0.000008765 0.000012444 0.000015201 -0.000027699 -0.000003853 0.000002981 -0.000015385 0.000016367 0.000000504 -0.000006154 -0.000009284 0.000001694 0.000006551 -0.000007713 0.000005396 244.11679999999984 AuxInfo=1/0/N:10,9,12,14,17,15,11,16,13,18,8,7,1,2,5,6,3,4/E:(15,16)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1,17.1,18.1/rA:28OO1O1O1O1O1NNCCC3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s3s4;s5s6;;s9;s9;s10;s7s11;s11;s13;s8s15;s14s16;s1s2s12;s9;s9;s10;s10;s12;s12;s14;s15;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000104080 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H10N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.11679999999984 0 1 AuxInfo=1/0/N:10,9,12,14,17,15,11,16,13,18,8,7,1,2,5,6,3,4/E:(15,16)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1,17.1,18.1/rA:28OO1O1O1O1O1NNCCC3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s3s4;s5s6;;s9;s9;s10;s7s11;s11;s13;s8s15;s14s16;s1s2s12;s9;s9;s10;s10;s12;s12;s14;s15;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10472.inp" -scrdir="/scratch/" chk=000104080-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 000104080 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 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000623 0.000095 0.096800 0.013867 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.717676e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1234.5281328840 200 472 200 66 66 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.11679999999984 AuxInfo=1/0/N:10,9,12,14,17,15,11,16,13,18,8,7,1,2,5,6,3,4/E:(15,16)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1,17.1,18.1/rA:28OO1O1O1O1O1NNCCC3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s3s4;s5s6;;s9;s9;s10;s7s11;s11;s13;s8s15;s14s16;s1s2s12;s9;s9;s10;s10;s12;s12;s14;s15;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322666 0.000000 9.113024 8.790238 0.000000 6.999498 7.007778 2.271404 0.000000 10.765265 9.092469 6.225912 7.181714 0.000000 11.322605 10.022946 4.731501 6.290203 2.283024 0.000000 7.844969 7.506882 1.289340 1.291185 6.075253 5.024977 0.000000 10.408155 8.957415 4.976432 6.106735 1.290345 1.288658 4.934189 0.000000 4.939825 4.407772 4.386528 2.729998 6.551479 6.578160 3.100363 5.865088 0.000000 3.773724 2.882181 5.910541 4.233176 7.084908 7.550209 4.630145 6.646180 1.541333 0.000000 6.309696 5.379579 3.707853 2.890694 5.068875 5.074753 2.569079 4.341892 1.524035 2.596532 0.000000 2.405375 2.478367 6.772913 4.759977 8.619253 8.987039 5.491184 8.139677 2.534533 1.540292 3.932724 0.000000 7.554309 6.788844 2.387887 2.401062 4.793422 4.181974 1.495689 3.777718 2.616532 3.953900 1.433161 5.149630 0.000000 6.637891 5.223065 4.804963 4.304269 4.182170 4.800757 3.824342 3.783098 2.551805 2.907757 1.423819 4.437891 2.418876 0.000000 8.800456 7.804040 2.691291 3.626605 3.639906 2.771873 2.447517 2.489307 3.914233 5.087521 2.496091 6.411455 1.410849 2.814887 0.000000 8.979194 7.643767 4.092706 4.810630 2.376221 2.380133 3.745293 1.486513 4.378672 5.206903 2.855379 6.679902 2.417522 2.420931 1.401512 0.000000 8.010649 6.462596 4.985589 5.104247 2.777962 3.653788 4.304387 2.502414 3.865163 4.307551 2.485597 5.841298 2.811847 1.405157 2.452616 1.410048 0.000000 1.401377 1.250457 8.233213 6.269170 9.401408 10.056961 6.945265 9.095278 3.894861 2.538372 5.132003 1.517278 6.457990 5.312956 7.625420 7.692427 6.663831 0.000000 5.042220 4.845787 4.250630 2.416573 7.087919 6.925328 3.008170 6.320894 1.107620 2.182465 2.150280 2.750588 2.884609 3.281989 4.223555 4.859390 4.502973 4.175376 0.000000 5.052462 4.823313 4.255633 2.418129 7.087872 6.927111 3.012520 6.321052 1.107659 2.182259 2.150230 2.751412 2.886882 3.279951 4.225277 4.859508 4.501492 4.169177 1.739829 0.000000 4.048164 2.815566 6.322686 4.820860 6.866756 7.521517 5.080394 6.544902 2.195867 1.106548 2.873413 2.166503 4.246865 2.844442 5.231939 5.172192 4.152621 2.763123 2.564105 3.107619 0.000000 4.058882 2.774527 6.327429 4.822245 6.869474 7.525719 5.084252 6.547720 2.196746 1.106362 2.875436 2.165803 4.250309 2.844832 5.235589 5.174912 4.153789 2.751556 3.108258 2.564026 1.773078 0.000000 2.637592 3.161723 6.704869 4.608476 9.039481 9.254238 5.459217 8.481898 2.787310 2.200244 4.229661 1.107812 5.306707 4.902624 6.617878 7.013693 6.288206 2.135283 3.084042 2.541961 3.100236 2.548293 0.000000 2.608594 3.184461 6.715455 4.623327 9.042496 9.259731 5.470374 8.486931 2.797425 2.202369 4.237478 1.107249 5.315665 4.907188 6.625509 7.019317 6.292259 2.137336 2.552591 3.098914 2.545210 3.100804 1.763837 0.000000 5.965911 4.314881 5.796132 5.003133 4.821116 5.758669 4.726971 4.649077 2.733289 2.462674 2.171737 3.977364 3.415347 1.091653 3.906383 3.403418 2.149026 4.587746 3.526094 3.522558 2.226405 2.223625 4.563623 4.566188 0.000000 9.726375 8.842201 2.308087 3.909042 3.990821 2.454859 2.621187 2.711857 4.792830 6.072960 3.480251 7.323268 2.177833 3.907508 1.092640 2.177057 3.445570 8.600867 4.980219 4.982784 6.252974 6.257155 7.461210 7.469437 4.999022 0.000000 8.456349 6.679592 6.042866 6.184431 2.439921 3.982754 5.396617 2.704538 4.739317 4.910924 3.478737 6.446352 3.904887 2.187603 3.434770 2.169770 1.093178 7.070164 5.413109 5.410871 4.622060 4.622231 6.960353 6.962856 2.497140 4.338453 0.000000 0.995903 2.402144 10.037549 7.957191 11.321404 12.027267 8.760677 11.055493 5.787984 4.502247 7.087714 3.275372 8.385321 7.272481 9.583556 9.660821 8.607103 1.971046 5.941215 5.945294 4.653697 4.656793 3.549043 3.531028 6.500395 10.543354 8.953118 0.000000 C10H10N2O6 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 0 244.11679999999984 AuxInfo=1/0/N:10,9,12,14,17,15,11,16,13,18,8,7,1,2,5,6,3,4/E:(15,16)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1,17.1,18.1/rA:28OO1O1O1O1O1NNCCC3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s3s4;s5s6;;s9;s9;s10;s7s11;s11;s13;s8s15;s14s16;s1s2s12;s9;s9;s10;s10;s12;s12;s14;s15;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6806469 0.1723003 0.1378503 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= 8256 NPrTT= 43186 LenC2= 6955 LenP2D= 22898. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 4.16D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 190 190 191 191 191 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -945.998926114367 -946.086633747144 -0.087707632777 -940.582871762885 5.503761984259 -946.115165042970 -5.532293280085 -946.414483579271 -0.299318536301 -946.422117943723 -0.007634364452 -946.503208829115 -0.081090885392 -946.563881971071 -0.060673141956 -946.605926693210 -0.042044722139 -946.624498330510 -0.018571637300 -946.624922059020 -0.000423728511 -946.625324695076 -0.000402636055 -946.625427818146 -0.000103123070 -946.625431358258 -0.000003540113 -946.625539329709 -0.000107971451 -946.625535880221 0.000003449488 -946.625539784097 -0.000003903876 -946.625539850681 -0.000000066585 -946.625540028335 -0.000000177653 -946.625540057384 -0.000000029049 -946.625540061349 -0.000000003964 -946.625540061316 0.000000000033 -946.625540061524 -0.000000000208 -946.625540061562 -0.000000000038 -946.625540062 24 9.425483335113e+02 -4.684725592398e+03 1.561023585941e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216584. IVT= 141334 IEndB= 141334 NGot= 939524096 MDV= 737367713 LenX= 737367713 LenY= 737327272 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083737. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.02D-14 1.15D-09 XBig12= 5.60D+02 1.16D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.02D-14 1.15D-09 XBig12= 9.97D+02 8.09D+00. 84 vectors produced by pass 2 Test12= 1.02D-14 1.15D-09 XBig12= 1.71D+00 1.14D-01. 84 vectors produced by pass 3 Test12= 1.02D-14 1.15D-09 XBig12= 1.87D-03 3.80D-03. 73 vectors produced by pass 4 Test12= 1.02D-14 1.15D-09 XBig12= 3.56D-07 5.99D-05. 20 vectors produced by pass 5 Test12= 1.02D-14 1.15D-09 XBig12= 3.56D-11 6.48D-07. 2 vectors produced by pass 6 Test12= 1.02D-14 1.15D-09 XBig12= 7.92D-15 8.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 431 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.620 12.123 172.724 0.143 0.172 67.311 434.737 8.897 427.864 0.287 0.849 107.796 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1567.400S 2017-07-29T01:22:39.000+02:00 -18.82667 -18.82173 -18.82075 -18.82011 -18.81997 -18.78525 -14.23409 -14.23118 -10.05666 -10.00842 -10.00356 -9.98791 -9.97071 -9.96909 -9.95988 -9.94012 -9.93783 -9.92921 -1.13259 -1.13016 -1.03358 -0.97627 -0.97530 -0.95390 -0.85741 -0.79202 -0.77064 -0.74863 -0.70451 -0.67869 -0.65227 -0.60908 -0.58537 -0.55220 -0.54558 -0.51938 -0.49339 -0.49113 -0.48766 -0.48643 -0.47802 -0.46325 -0.46231 -0.45310 -0.44088 -0.43848 -0.42580 -0.42123 -0.38513 -0.38307 -0.37938 -0.36153 -0.36054 -0.34610 -0.33798 -0.32662 -0.29407 -0.29316 -0.28828 -0.28404 -0.28056 -0.27826 -0.27442 -0.25763 -0.25673 -0.25141 -0.16044 -0.15781 -0.08277 -0.07002 -0.06742 0.01846 0.02471 0.04942 0.05277 0.05552 0.07768 0.08768 0.10816 0.10851 0.12173 0.12544 0.12651 0.13294 0.14126 0.14407 0.15024 0.16713 0.16836 0.17804 0.18651 0.19069 0.20461 0.21159 0.21805 0.22385 0.23351 0.24867 0.25414 0.26005 0.26693 0.28568 0.28714 0.29112 0.30428 0.31091 0.31750 0.33009 0.33835 0.34993 0.35177 0.35264 0.36400 0.37026 0.38449 0.38628 0.40408 0.41796 0.42393 0.44167 0.45376 0.46120 0.46598 0.48039 0.48986 0.51766 0.52490 0.54172 0.54680 0.55209 0.55531 0.56834 0.57674 0.59566 0.60996 0.63149 0.64127 0.64738 0.65112 0.66176 0.66952 0.67399 0.71705 0.72302 0.72944 0.75486 0.77377 0.78563 0.79295 0.79555 0.82909 0.84948 0.87018 0.88200 0.89178 0.90992 0.91500 0.93859 0.94880 0.96977 1.01229 1.03311 1.04045 1.04556 1.07757 1.10361 1.11961 1.12918 1.16010 1.26121 1.29657 1.33749 1.35288 1.37795 1.39832 1.47104 1.53379 1.55362 1.56613 1.66606 1.72766 1.76622 22.24481 22.39337 22.50382 22.52955 22.54655 22.61030 22.64154 22.65859 22.67417 22.73348 31.30895 31.33415 41.42906 41.43611 41.43784 41.50558 41.52962 41.54909 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 O O O O O O N N C C C C C C C C C C H H H H H H H H H H -0.411290 -0.230928 -0.186694 -0.189877 -0.194049 -0.188047 0.019492 0.023586 -0.456268 -0.387712 0.374577 -0.494411 0.228352 -0.337179 -0.515598 0.434175 -0.417894 0.176267 0.249268 0.249296 0.222826 0.224711 0.255221 0.255620 0.281602 0.337812 0.295847 0.381294 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 O O O O O O N N C C C C C C C C C C -0.029995 -0.230928 -0.186694 -0.189877 -0.194049 -0.188047 0.019492 0.023586 0.042295 0.059825 0.374577 0.016430 0.228352 -0.055578 -0.177786 0.434175 -0.122047 0.176267 0.00000 2.17145506e+00 -4.54755333e-01 1.71620096e-02 2.14619871e+02 1.21231099e+01 1.72723605e+02 1.42980291e-01 1.72493289e-01 6.73113954e+01 -21.7765 -9.1595 -4.2294 -0.0007 -0.0007 0.0005 0.3388 19.8688 36.0972 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -21.0548 19.8533 36.0751 54.1748 55.3523 74.8081 126.8158 145.5869 153.5323 158.7332 161.7937 212.0565 290.5791 297.5546 342.2979 354.4745 397.6236 436.0079 462.8984 494.6153 504.6243 506.1218 579.8394 601.0417 635.0025 642.8633 647.6299 673.0606 690.5458 721.5651 753.0048 758.1474 766.0601 827.7085 865.3257 879.3932 881.1918 972.4372 1003.3332 1025.8929 1048.1769 1064.7195 1069.2285 1084.7174 1112.7177 1146.4143 1153.7520 1182.8045 1205.1398 1215.8754 1235.2448 1265.6101 1271.7119 1275.9952 1295.8227 1335.8663 1354.9383 1373.9105 1383.5618 1392.1051 1419.5012 1425.1950 1439.3236 1470.3088 1480.5195 1585.8982 1610.8517 1666.1555 2983.4305 2989.7233 2997.9223 3018.6487 3037.6821 3064.5756 3177.5365 3190.7504 3195.8985 3512.8522 11.3034 12.4201 6.7079 8.4580 10.6669 3.3455 2.0263 2.7245 10.9708 4.8525 10.0631 7.7997 4.1336 7.8595 12.7965 7.8432 5.7358 3.4167 5.4544 3.5978 3.1845 3.0698 5.2384 4.6276 7.0211 1.3148 4.7643 9.6256 2.3480 4.9757 1.7472 8.9164 6.8495 1.4636 6.3475 1.4795 5.0945 1.4315 1.3654 3.5710 2.6877 1.9242 2.4985 2.3480 3.9500 1.5464 1.1873 3.3804 4.9333 10.7317 1.3723 1.1877 1.4728 1.6760 1.0641 2.0201 4.3751 2.5376 3.5878 4.2169 4.6943 1.2587 1.0883 1.6689 1.4385 8.6151 6.7691 8.3132 1.0623 1.0612 1.0593 1.0963 1.0991 1.1028 1.0893 1.0917 1.0955 1.0640 0.0030 0.0029 0.0051 0.0146 0.0193 0.0110 0.0192 0.0340 0.1524 0.0720 0.1552 0.2066 0.2056 0.4100 0.8834 0.5807 0.5343 0.3827 0.6886 0.5186 0.4778 0.4633 1.0377 0.9849 1.6680 0.3201 1.1773 2.5691 0.6597 1.5264 0.5837 3.0196 2.3683 0.5908 2.8004 0.6741 2.3307 0.7976 0.8099 2.2144 1.7398 1.2852 1.6830 1.6277 2.8815 1.1975 0.9311 2.7864 4.2215 9.3476 1.2337 1.1209 1.4034 1.6077 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