Gaussian 09 GINC-KIMIK2063 CBGUSER 000278288 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 210.1219999999999 0 1 AuxInfo=1/0/N:16,12,13,9,8,14,15,7,6,11,10,5,4,3,2,1/CRV:2.3,3.3,4.3,7.3,8.3,10.3,11.3,13.1/rA:29OOOO1NCC3CC3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;;;s3;s6;s5s6;s7;s1s9;s2s10;s7;s11s12;s1s2;s4s5;s15;s6;s8;s8;s9;s12;s13;s5;s14;s14;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5262.inp" -scrdir="/scratch/" chk=000278288.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000278288 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 12 12 13 14 14 15 16 16 16 10 14 11 14 6 26 15 8 15 23 7 8 17 9 12 18 19 10 20 11 13 13 21 22 24 25 16 27 28 29 1.3905 1.4648 1.3893 1.4659 1.4427 0.9755 1.219 1.4776 1.4008 1.0112 1.5122 1.5495 1.1155 1.4176 1.3965 1.1119 1.1178 1.3755 1.0905 1.4266 1.3773 1.4131 1.0927 1.086 1.0977 1.0978 1.5021 1.1037 1.098 1.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 10 11 6 8 8 15 3 3 3 7 7 8 6 6 9 5 5 5 6 6 18 7 7 10 1 1 9 2 2 10 7 7 13 11 11 12 1 1 1 2 2 24 4 4 5 15 15 15 27 27 28 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 14 14 26 15 23 23 7 8 17 8 17 17 9 12 12 6 18 19 18 19 19 10 20 20 9 11 11 10 13 13 13 21 21 12 22 22 2 24 25 24 25 25 5 16 16 27 28 29 28 29 29 106.0065 105.9893 109.9352 120.427 117.1621 122.4004 106.5209 108.5523 108.7272 110.5711 111.0741 111.2317 119.3343 118.7697 121.8955 111.3011 109.6658 109.4831 109.5271 109.2983 107.4839 115.8997 120.9257 123.168 127.9052 109.8826 122.212 109.9498 127.9882 122.0621 121.8404 119.9234 118.2362 116.09 122.3439 121.566 108.1702 107.8915 107.9116 107.8424 107.8542 116.8966 120.5157 124.3696 115.1139 109.6863 112.3487 112.7551 106.77 106.9064 108.059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 10 10 10 14 14 11 11 11 26 26 26 15 15 15 23 23 23 8 8 23 23 3 3 8 8 17 17 3 3 3 7 7 7 17 17 17 6 6 12 12 6 6 9 9 7 7 20 20 1 1 9 9 2 2 10 10 7 7 21 21 4 4 4 5 5 5 1 1 1 1 1 2 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 10 10 14 14 14 11 11 14 14 14 6 6 6 8 8 8 8 8 8 15 15 15 15 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 16 16 16 16 16 16 9 11 2 24 25 10 13 1 24 25 7 8 17 6 18 19 6 18 19 4 16 4 16 9 12 9 12 9 12 5 18 19 5 18 19 5 18 19 10 20 10 20 13 21 13 21 1 11 1 11 2 13 2 13 12 22 12 22 11 22 11 22 27 28 29 27 28 29 -179.8852 0.2672 -0.4049 -116.8168 116.0315 -0.2289 179.7444 0.3903 116.8342 -116.0832 161.3413 -79.5718 41.5674 80.425 -158.2208 -40.5195 -100.7274 20.6268 138.328 -2.3683 177.9408 178.8461 -0.8448 17.3411 -162.9165 -100.4203 79.3221 135.5826 -44.675 78.1852 -43.2499 -160.7621 -165.306 73.2589 -44.2532 -41.3995 -162.8346 79.6532 179.6945 -1.2121 -0.0396 179.0539 -179.5591 0.4401 0.1764 -179.8245 -179.9453 -0.1147 0.9838 -179.1857 -0.0248 -179.9999 -179.8826 0.1422 -179.9767 -0.1075 -0.0063 179.8629 -0.1474 179.9823 179.8534 -0.0169 -0.5113 118.0712 -119.5237 179.1661 -62.2515 60.1537 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 174 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 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38601 LenC2= 6586 LenP2D= 21934. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 4.91D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00119 0.00166 0.00254 0.00265 0.00520 0.00901 0.01499 0.01820 0.01950 0.01968 0.02027 0.02047 0.02088 0.02176 0.02204 0.02242 0.03793 0.04291 0.05367 0.05451 0.06255 0.06612 0.07446 0.07628 0.07720 0.09439 0.09743 0.11569 0.11788 0.12398 0.14234 0.15654 0.15739 0.15955 0.16016 0.16032 0.16556 0.17039 0.18365 0.20480 0.22303 0.22542 0.22824 0.23183 0.23928 0.24506 0.24882 0.24908 0.25590 0.26789 0.28334 0.31688 0.31949 0.32035 0.32569 0.32843 0.33414 0.33583 0.33805 0.33940 0.33994 0.34512 0.34628 0.34798 0.35286 0.35428 0.36453 0.38435 0.39347 0.40077 0.40874 0.43651 0.44750 0.45650 0.46037 0.47800 0.48256 0.50143 0.53733 0.84429 RFO step: Lambda=-1.45885786D-08. 1 2 0.00096743 0.00000044 0.00000115 0.00000113 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2.68550 2.80778 2.68383 2.81103 2.78149 1.87249 2.39708 2.78714 2.62974 1.92869 2.87261 2.94203 2.09535 2.69133 2.67843 2.08657 2.08719 2.63561 2.06237 2.66632 2.63913 2.68688 2.07143 2.06497 2.08075 2.09137 2.88349 2.08508 2.08604 2.08606 1.83409 1.83095 1.88017 2.11374 2.07643 2.08302 1.89219 1.91686 1.92487 1.92714 1.92130 1.88170 2.09604 2.07991 2.10635 1.96100 1.89701 1.90089 1.89860 1.90071 1.90502 2.03998 2.10134 2.14147 2.22368 1.92381 2.13540 1.92889 2.23062 2.12349 2.12333 2.08487 2.07486 2.03778 2.12069 2.12469 1.87873 1.90292 1.90335 1.90202 1.90196 1.97262 2.11885 2.14125 2.02309 1.90596 1.90191 1.98381 1.86878 1.90122 1.89873 -3.03227 0.13507 -0.21596 -2.27681 1.84505 -0.13556 3.02693 0.21587 2.27730 -1.84604 3.08766 -1.08850 0.98295 1.41569 -2.76540 -0.69170 -1.87837 0.22373 2.29744 -0.07074 3.07015 -3.05930 0.08159 0.37677 -2.80970 -1.72387 1.37284 2.48370 -0.70277 1.03959 -1.06159 -3.13610 3.12538 1.02420 -1.05032 -1.05827 3.12374 1.04922 3.10065 -0.07024 0.00462 3.11692 -3.09542 0.06306 0.00102 -3.12368 -3.12076 -0.00776 0.05086 -3.11933 0.00050 3.12269 -3.11689 0.00530 3.11921 -0.02906 0.00061 3.13553 -0.00365 -3.13855 3.12115 -0.01375 -0.97289 1.06298 -3.09962 2.16941 -2.07790 0.04269 0.00000 0.00002 0.00000 0.00001 -0.00004 0.00001 -0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00023 -0.00037 -0.00041 -0.00016 -0.00027 0.00000 -0.00011 0.00019 0.00006 0.00004 -0.00010 -0.00011 -0.00004 0.00000 0.00008 0.00002 0.00011 -0.00004 0.00004 0.00009 0.00011 -0.00001 0.00001 -0.00003 -0.00005 0.00011 0.00009 -0.00029 -0.00023 -0.00018 -0.00031 -0.00025 -0.00020 0.00002 0.00002 0.00002 0.00000 -0.00004 -0.00001 0.00002 0.00001 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00005 0.00004 -0.00003 0.00000 -0.00001 0.00000 0.00009 -0.00007 0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00002 -0.00006 0.00009 -0.00005 -0.00001 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00003 -0.00003 0.00003 0.00000 0.00000 -0.00002 0.00003 0.00001 -0.00002 0.00003 0.00002 -0.00003 0.00000 0.00004 0.00004 -0.00006 -0.00001 -0.00002 -0.00003 -0.00005 0.00006 0.00001 0.00001 0.00005 -0.00004 0.00000 -0.00011 -0.00019 -0.00017 0.00000 -0.00008 -0.00006 0.00016 0.00014 0.00005 0.00003 0.00028 0.00025 0.00033 0.00030 0.00039 0.00036 0.00004 0.00013 0.00017 -0.00001 0.00007 0.00011 -0.00006 0.00003 0.00007 0.00003 -0.00006 0.00007 -0.00003 0.00003 0.00004 -0.00001 0.00001 -0.00006 -0.00007 0.00003 0.00003 -0.00001 0.00001 0.00000 0.00001 0.00007 -0.00001 0.00005 -0.00002 -0.00005 0.00002 -0.00007 0.00000 -0.00045 -0.00044 -0.00044 -0.00044 -0.00043 -0.00042 -0.00002 0.00009 -0.00002 0.00003 -0.00008 0.00003 -0.00002 0.00005 -0.00005 0.00000 -0.00008 0.00004 0.00001 0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00003 0.00003 0.00001 0.00002 0.00007 -0.00006 -0.00001 0.00019 -0.00005 0.00012 0.00013 -0.00005 0.00003 -0.00019 -0.00004 0.00004 -0.00001 0.00001 -0.00005 0.00005 0.00015 -0.00019 0.00002 0.00001 0.00005 -0.00007 -0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00004 0.00005 0.00000 -0.00004 0.00004 0.00001 -0.00004 -0.00001 -0.00004 0.00002 0.00006 -0.00005 0.00010 -0.00004 -0.00007 0.00011 -0.00008 0.00004 -0.00001 0.00002 -0.00014 -0.00021 0.00031 0.00038 0.00034 0.00018 0.00007 -0.00030 -0.00037 -0.00030 0.00016 0.00014 0.00006 -0.00007 0.00010 0.00013 0.00082 0.00099 0.00102 0.00042 0.00043 -0.00045 -0.00045 0.00160 0.00141 0.00151 0.00132 0.00175 0.00156 -0.00018 -0.00022 -0.00023 -0.00019 -0.00023 -0.00024 -0.00029 -0.00034 -0.00035 -0.00013 -0.00033 0.00006 -0.00014 0.00022 0.00010 0.00003 -0.00009 -0.00018 -0.00010 0.00003 0.00011 0.00002 0.00011 -0.00005 0.00005 0.00016 0.00010 0.00004 -0.00001 -0.00008 -0.00003 0.00004 0.00009 -0.00074 -0.00067 -0.00062 -0.00075 -0.00068 -0.00063 2.68548 2.80787 2.68381 2.81106 2.78141 1.87253 2.39706 2.78719 2.62969 1.92869 2.87253 2.94207 2.09536 2.69135 2.67841 2.08655 2.08719 2.63560 2.06239 2.66633 2.63912 2.68688 2.07143 2.06498 2.08076 2.09136 2.88351 2.08507 2.08601 2.08609 1.83409 1.83097 1.88024 2.11368 2.07641 2.08321 1.89215 1.91698 1.92501 1.92709 1.92133 1.88151 2.09600 2.07995 2.10634 1.96101 1.89696 1.90094 1.89875 1.90053 1.90504 2.04000 2.10139 2.14140 2.22367 1.92383 2.13539 1.92891 2.23060 2.12350 2.12333 2.08482 2.07491 2.03779 2.12065 2.12472 1.87874 1.90288 1.90334 1.90198 1.90198 1.97267 2.11880 2.14134 2.02305 1.90589 1.90202 1.98373 1.86882 1.90120 1.89875 -3.03241 0.13486 -0.21564 -2.27643 1.84539 -0.13539 3.02700 0.21557 2.27693 -1.84634 3.08781 -1.08836 0.98301 1.41562 -2.76530 -0.69157 -1.87754 0.22472 2.29845 -0.07032 3.07058 -3.05976 0.08114 0.37836 -2.80829 -1.72237 1.37416 2.48545 -0.70121 1.03942 -1.06181 -3.13634 3.12520 1.02397 -1.05056 -1.05856 3.12340 1.04887 3.10052 -0.07057 0.00468 3.11678 -3.09520 0.06315 0.00105 -3.12378 -3.12093 -0.00786 0.05089 -3.11922 0.00052 3.12280 -3.11693 0.00535 3.11937 -0.02896 0.00066 3.13552 -0.00373 -3.13857 3.12119 -0.01365 -0.97364 1.06231 -3.10024 2.16866 -2.07858 0.04206 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000007 0.003544 0.000967 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.976165e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 12 12 13 14 14 15 16 16 16 10 14 11 14 6 26 15 8 15 23 7 8 17 9 12 18 19 10 20 11 13 13 21 22 24 25 16 27 28 29 1.4211 1.4858 1.4202 1.4875 1.4719 0.9909 1.2685 1.4749 1.3916 1.0206 1.5201 1.5569 1.1088 1.4242 1.4174 1.1042 1.1045 1.3947 1.0914 1.411 1.3966 1.4218 1.0962 1.0927 1.1011 1.1067 1.5259 1.1034 1.1039 1.1039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 10 11 6 8 8 15 3 3 3 7 7 8 6 6 9 5 5 5 6 6 18 7 7 10 1 1 9 2 2 10 7 7 13 11 11 12 1 1 1 2 2 24 4 4 5 15 15 15 27 27 28 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 14 14 26 15 23 23 7 8 17 8 17 17 9 12 12 6 18 19 18 19 19 10 20 20 9 11 11 10 13 13 13 21 21 12 22 22 2 24 25 24 25 25 5 16 16 27 28 29 28 29 29 105.0854 104.9055 107.7259 121.1086 118.9705 119.3481 108.4147 109.8278 110.2872 110.4171 110.0823 107.8136 120.0942 119.1701 120.685 112.3569 108.6909 108.913 108.7817 108.9029 109.1496 116.8825 120.3979 122.6972 127.4076 110.226 122.3496 110.5171 127.805 121.667 121.658 119.4541 118.881 116.7564 121.5069 121.7356 107.6433 109.0293 109.0537 108.9776 108.9742 113.0226 121.4011 122.6845 115.9144 109.2034 108.9716 113.6642 107.0734 108.9316 108.7894 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 14 14 10 10 10 14 14 11 11 11 26 26 26 15 15 15 23 23 23 8 8 23 23 3 3 8 8 17 17 3 3 3 7 7 7 17 17 17 6 6 12 12 6 6 9 9 7 7 20 20 1 1 9 9 2 2 10 10 7 7 21 21 4 4 4 5 5 1 1 1 1 1 2 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 10 10 14 14 14 11 11 14 14 14 6 6 6 8 8 8 8 8 8 15 15 15 15 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 16 16 16 16 16 9 11 2 24 25 10 13 1 24 25 7 8 17 6 18 19 6 18 19 4 16 4 16 9 12 9 12 9 12 5 18 19 5 18 19 5 18 19 10 20 10 20 13 21 13 21 1 11 1 11 2 13 2 13 12 22 12 22 11 22 11 22 27 28 29 27 28 -173.7361 7.7389 -12.3734 -130.4514 105.7137 -7.7673 173.4301 12.3685 130.4798 -105.77 176.9098 -62.3665 56.3187 81.1129 -158.4458 -39.6314 -107.6224 12.8189 131.6333 -4.053 175.9068 -175.2853 4.6745 21.5871 -160.9841 -98.7706 78.6582 142.3054 -40.2658 59.5644 -60.8244 -179.6855 179.0712 58.6824 -60.1787 -60.6342 178.977 60.1159 177.654 -4.0242 0.2646 178.5864 -177.3546 3.6128 0.0586 -178.9739 -178.8062 -0.4445 2.9139 -178.7244 0.0286 178.917 -178.5845 0.3039 178.7174 -1.6652 0.0351 179.6525 -0.2091 -179.8255 178.8288 -0.7876 -55.7428 60.9042 -177.595 124.298 -119.0551 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:16,12,13,9,8,14,15,7,6,11,10,5,4,3,2,1/CRV:2.3,3.3,4.3,7.3,8.3,10.3,11.3,13.1/rA:29OOOO1NCC3CC3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;;;s3;s6;s5s6;s7;s1s9;s2s10;s7;s11s12;s1s2;s4s5;s15;s6;s8;s8;s9;s12;s13;s5;s14;s14;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.373536 0.000000 5.003892 6.183558 0.000000 7.871806 7.795153 4.408660 0.000000 7.196051 7.776118 3.077859 2.276418 0.000000 5.006144 5.640507 1.442743 3.270553 2.499487 0.000000 3.707352 4.128810 2.368308 4.208922 3.810686 1.512153 0.000000 5.786811 6.352243 2.430010 2.777479 1.477553 1.549484 2.516757 0.000000 2.485083 3.610678 2.650508 5.552361 4.784720 2.529098 1.417552 3.442163 0.000000 1.390495 2.306074 4.015316 6.512100 5.996550 3.760886 2.367468 4.585785 1.375520 0.000000 2.306064 1.389342 4.905402 6.457449 6.417933 4.267533 2.756000 5.016303 2.453421 1.426598 0.000000 4.130412 3.705911 3.657875 4.126297 4.432996 2.503879 1.396474 3.223454 2.459979 2.756718 2.367641 0.000000 3.611798 2.486536 4.805407 5.418019 5.784923 3.823057 2.455420 4.495156 2.890959 2.453211 1.377316 1.413097 0.000000 1.464830 1.465862 6.251872 8.598768 8.218727 6.030205 4.587188 6.774150 3.630936 2.280901 2.280573 4.587370 3.632835 0.000000 8.089911 8.345561 4.073456 1.218961 1.400775 3.244151 4.475272 2.498342 5.673048 6.793722 6.978073 4.745550 6.106599 8.980985 0.000000 9.495698 9.837218 5.137263 2.410319 2.450444 4.568735 5.904292 3.834303 7.046844 8.225625 8.464367 6.226392 7.595098 10.440758 1.502137 0.000000 5.761534 6.147409 2.087911 2.777458 2.651409 1.115533 2.178101 2.212970 3.353888 4.470467 4.770452 2.730192 4.102891 6.680852 2.929358 4.179339 0.000000 5.524432 6.386300 2.558571 3.820857 2.127301 2.188407 2.874458 1.111947 3.365894 4.498169 5.139105 3.784597 4.882093 6.606622 3.385823 4.553590 3.109359 0.000000 5.860383 6.033427 3.370914 2.563494 2.129385 2.189775 2.642211 1.117776 3.708937 4.605122 4.738365 2.865820 4.032770 6.645753 2.680792 4.112989 2.682512 1.797967 0.000000 2.832439 4.478786 2.282045 5.961809 4.807209 2.745709 2.188035 3.599378 1.090488 2.173131 3.458387 3.445936 3.981254 4.201149 5.866222 7.122651 3.651889 3.303350 4.133630 0.000000 5.222126 4.621035 4.046766 3.330636 4.155526 2.696059 2.160231 3.207894 3.444428 3.849341 3.356897 1.092721 2.156839 5.620265 4.152349 5.600556 2.570023 4.011144 2.685746 4.340587 0.000000 4.468142 2.819039 5.781594 5.751480 6.459221 4.690587 3.442099 5.257626 3.976916 3.449115 2.162575 2.186961 1.085963 4.189082 6.594341 8.060149 4.818988 5.730189 4.637187 5.067177 2.498833 0.000000 7.607636 8.431998 3.253689 3.191532 1.011161 3.104371 4.461070 2.137686 5.232665 6.509243 7.094297 5.263334 6.593917 8.734820 2.121918 2.629396 3.364645 2.343964 2.946401 5.050749 5.093001 7.335589 0.000000 2.082916 2.083178 6.892211 9.142872 8.674906 6.658946 5.243846 7.204092 4.271205 2.985574 2.984831 5.244316 4.273219 1.097665 9.492222 10.953576 7.402409 6.915273 7.013605 4.770399 6.257011 4.755984 9.155074 0.000000 2.083293 2.083451 6.775996 9.293551 8.966208 6.652993 5.236029 7.559946 4.265048 2.980153 2.979582 5.235458 4.266034 1.097828 9.696371 11.139676 7.209213 7.446278 7.494960 4.759676 6.246898 4.748732 9.479047 1.870930 0.000000 5.948410 7.115329 0.975515 4.337221 2.920864 1.998217 3.213334 2.767055 3.616199 4.972173 5.821923 4.393241 5.624326 7.201782 3.828313 4.661213 2.249276 2.998811 3.799607 3.206259 4.605035 6.549483 2.931416 7.860658 7.686005 0.000000 10.175138 10.310109 5.960207 2.562311 3.379022 5.259098 6.504787 4.636258 7.745848 8.856526 8.950845 6.630321 7.959157 11.029560 2.142799 1.103705 4.702596 5.462306 4.741492 7.924717 5.861435 8.298515 3.700696 11.573898 11.704556 5.499330 0.000000 9.959601 10.360588 5.700325 3.131421 2.785968 5.185188 6.489827 4.180273 7.557090 8.732368 9.009310 6.851327 8.186770 10.922756 2.171713 1.098004 4.984275 4.700285 4.413296 7.582196 6.273978 8.660955 2.726415 11.345774 11.687974 5.261030 1.767230 0.000000 9.672340 10.203503 4.985129 3.142405 2.776710 4.696183 6.142018 4.194922 7.191118 8.447359 8.815910 6.629842 8.034487 10.708761 2.175875 1.096957 4.259099 4.849204 4.709031 7.137551 6.091996 8.581288 2.697690 11.275951 11.343415 4.331223 1.767952 1.776425 0.000000 1.5836204 0.2197035 0.1999079 -10.01164 -10.00512 -9.95951 -9.95924 -9.95482 -9.93432 -9.90457 -9.90429 -9.90280 -9.89793 -9.89514 -1.03919 -0.97647 -0.95202 -0.94606 -0.84360 -0.78611 -0.71601 -0.69122 -0.68496 -0.65552 -0.61325 -0.58157 -0.55990 -0.54492 -0.53265 -0.48277 -0.46783 -0.46668 -0.46251 -0.44487 -0.44021 -0.42123 -0.41471 -0.39413 -0.39032 -0.37775 -0.36458 -0.35723 -0.35255 -0.35063 -0.34049 -0.32794 -0.32642 -0.31694 -0.31418 -0.30223 -0.28272 -0.26656 -0.24101 -0.21620 -0.21247 -0.20919 -0.17227 -0.02546 -0.02379 -0.01672 0.03622 0.04319 0.05288 0.06508 0.08786 0.09704 0.10272 0.10487 0.11006 0.11751 0.13214 0.13556 0.14513 0.15123 0.15655 0.16642 0.17722 0.18957 0.19029 0.19067 0.19796 0.20795 0.21923 0.23696 0.23965 0.24298 0.24771 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13234 0.85931 0.95029 0.89777 0.96921 1.15369 1.31028 0.16587 0.36648 0.44970 1.13234 0.85931 0.95000 0.89738 1.01535 1.10169 1.31697 0.22361 0.29653 0.45819 1.13229 0.85952 0.94002 0.91346 1.13610 1.11384 1.21264 0.37611 0.37319 0.41702 1.13243 0.85927 0.96981 0.83700 1.26773 1.11967 1.02845 0.38481 0.25528 0.37720 1.15919 0.83120 0.82454 0.69755 0.96163 0.97146 1.17444 0.14160 0.11228 0.49986 1.17442 0.81396 0.74492 0.60806 0.92394 0.77998 0.85509 0.12592 0.04811 0.11955 1.17433 0.81396 0.75285 0.39730 0.89015 0.91436 0.80590 -0.19136 -0.20391 0.18348 1.17436 0.81419 0.73564 0.63137 0.75572 0.96665 0.90105 0.03680 0.28835 0.13126 1.17427 0.81403 0.74331 0.56258 0.89421 0.95267 0.80985 0.06631 0.25873 0.22060 1.17435 0.81390 0.77283 0.29239 0.85382 0.86068 0.86558 -0.04413 0.00781 0.19185 1.17435 0.81394 0.77376 0.30372 0.77936 0.94421 0.85639 -0.03979 0.04150 0.19673 1.17432 0.81408 0.74557 0.55562 0.92097 0.91902 0.79706 0.16654 0.09590 0.23830 1.17429 0.81413 0.74606 0.52374 0.90572 0.93335 0.81384 0.02554 0.16240 0.23955 1.17458 0.81396 0.77887 0.60700 0.83744 0.67703 0.99874 0.05987 0.06524 0.20594 1.17452 0.81421 0.79608 0.20626 0.91484 0.84721 0.74056 0.05859 0.05718 0.15287 1.17415 0.81430 0.72564 0.71042 0.87892 0.94957 0.92867 0.15197 0.26416 0.20530 0.51203 0.24236 0.50757 0.24837 0.50473 0.23304 0.50625 0.18796 0.51515 0.22166 0.51438 0.23164 0.50189 0.19723 0.51760 0.24699 0.51748 0.24651 0.49443 0.15855 0.50392 0.23412 0.50776 0.25063 0.50875 0.25685 -2.6670 -2.7772 0.1097 3.8520 -67.5492 -97.1277 -92.9313 12.2250 -4.8699 1.6132 18.3202 -11.2583 -7.0619 12.2250 -4.8699 1.6132 -18.1218 10.9620 -3.7266 -3.6656 -61.7095 7.8742 -2.0647 -1.2787 -4.4766 6.9257 -4668.4212 -685.2992 -266.3259 76.3608 13.0409 116.8068 71.6538 23.3782 73.9419 -1141.9823 -959.9135 -158.7094 57.9871 -2.2036 18.7160 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:16,12,13,9,8,14,15,7,6,11,10,5,4,3,2,1/CRV:2.3,3.3,4.3,7.3,8.3,10.3,11.3,13.1/rA:29OOOO1NCC3CC3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;;;s3;s6;s5s6;s7;s1s9;s2s10;s7;s11s12;s1s2;s4s5;s15;s6;s8;s8;s9;s12;s13;s5;s14;s14;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.400039 0.000000 5.136426 6.325625 0.000000 8.204534 8.324265 4.253231 0.000000 7.146713 7.848251 2.951892 2.320565 0.000000 5.069410 5.718274 1.471900 3.323331 2.519114 0.000000 3.765177 4.199838 2.427109 4.477676 3.845627 1.520122 0.000000 5.814947 6.391719 2.478881 2.821494 1.474891 1.556857 2.527007 0.000000 2.524446 3.652411 2.748476 5.768168 4.730987 2.551509 1.424191 3.450966 0.000000 1.421104 2.326476 4.132126 6.850522 5.981952 3.805593 2.402043 4.605617 1.394706 0.000000 2.323096 1.420223 5.009737 6.936609 6.479757 4.313753 2.794766 5.036346 2.458039 1.410957 0.000000 4.184847 3.764520 3.729690 4.606977 4.583006 2.533770 1.417367 3.245788 2.469313 2.778250 2.399981 0.000000 3.647741 2.529630 4.888579 5.963087 5.914541 3.856453 2.479102 4.509272 2.890440 2.451559 1.396566 1.421833 0.000000 1.485814 1.487535 6.380279 9.048914 8.251004 6.102612 4.652720 6.843969 3.673491 2.307868 2.305784 4.645127 3.674946 0.000000 8.203712 8.654202 3.869795 1.268479 1.391596 3.274878 4.628758 2.496536 5.731898 6.941397 7.257499 5.091158 6.473887 9.208211 0.000000 9.554682 10.140994 4.925803 2.455155 2.474031 4.638794 6.067048 3.858842 7.079104 8.345208 8.744149 6.606845 7.994936 10.630695 1.525879 0.000000 5.846585 6.224230 2.127842 2.752045 2.756803 1.108812 2.167430 2.170132 3.386996 4.521136 4.809771 2.714055 4.107948 6.750009 3.020258 4.381217 0.000000 5.379258 6.189983 2.722993 3.857891 2.106714 2.179428 2.746039 1.104164 3.245803 4.338641 4.934521 3.615353 4.668527 6.487700 3.364900 4.551185 3.079528 0.000000 6.094502 6.259251 3.424883 2.590292 2.109793 2.181248 2.760204 1.104491 3.876469 4.809607 4.933935 2.969195 4.174474 6.931293 2.665674 4.115645 2.487378 1.799774 0.000000 2.855785 4.512246 2.379150 6.055459 4.685123 2.765155 2.189146 3.616069 1.091362 2.186500 3.457841 3.457532 3.981590 4.230949 5.806790 7.012100 3.698530 3.267647 4.298863 0.000000 5.279995 4.683703 4.098163 3.908361 4.401356 2.723861 2.176793 3.248383 3.456613 3.874222 3.395010 1.096154 2.174556 5.681072 4.617427 6.128075 2.522966 3.879935 2.726283 4.355510 0.000000 4.499398 2.844733 5.870215 6.392101 6.645998 4.735176 3.474492 5.284318 3.983155 3.447147 2.177045 2.202307 1.092735 4.220619 7.055058 8.578817 4.828317 5.518294 4.768985 5.074287 2.526261 0.000000 7.455157 8.395031 3.238183 3.224902 1.020621 3.195270 4.481906 2.162218 5.135962 6.416775 7.067704 5.375091 6.652517 8.657656 2.090555 2.605385 3.599990 2.338093 2.923135 4.896349 5.314169 7.445946 0.000000 2.118227 2.119067 7.156430 9.779896 8.866971 6.882171 5.458074 7.453835 4.441148 3.118396 3.116302 5.451518 4.444479 1.101088 9.886537 11.293307 7.605834 6.973660 7.515201 4.916833 6.475640 4.905420 9.209174 0.000000 2.122749 2.123229 6.792099 9.616032 8.908112 6.617240 5.193747 7.538645 4.221732 2.944384 2.942044 5.185658 4.221484 1.106707 9.816103 11.230887 7.169641 7.267920 7.670601 4.711299 6.191262 4.702338 9.337207 1.841291 0.000000 6.115227 7.294852 0.990881 3.939991 2.590084 2.009090 3.281639 2.655402 3.730699 5.117842 5.958624 4.481981 5.734654 7.370546 3.377115 4.210498 2.353906 3.030973 3.650706 3.318824 4.667945 6.667213 2.762241 8.137071 7.775955 0.000000 10.027807 10.607550 5.187337 2.756370 3.218247 5.002547 6.468978 4.528204 7.511968 8.799014 9.191632 6.995095 8.409213 11.096525 2.157153 1.103377 4.552909 5.322212 4.815333 7.432980 6.465461 8.976368 3.422328 11.832666 11.610055 4.390974 0.000000 10.266596 10.694656 5.875751 2.783752 3.184374 5.418364 6.756407 4.464813 7.829449 9.030606 9.319798 7.140065 8.485644 11.278041 2.154546 1.103886 5.143656 5.126670 4.493720 7.845071 6.565729 8.973586 3.332976 11.899670 11.929946 5.230338 1.775164 0.000000 9.608808 10.427701 4.927802 3.370833 2.588774 4.905360 6.352358 4.062734 7.188758 8.499423 9.050659 7.075688 8.446569 10.782644 2.213379 1.103893 4.855305 4.530706 4.524000 6.967328 6.743001 9.123436 2.273843 11.396045 11.402702 4.145630 1.796208 1.795028 0.000000 1.6569533 0.2071708 0.1917359 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= 181 181 181 181 181 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38601 LenC2= 6545 LenP2D= 21738. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 5.35D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 180 180 180 180 180 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -781.313753821595 -781.268267755548 0.045486066047 -781.523752393425 -0.255484637877 -781.536635247714 -0.012882854289 -781.612971658608 -0.076336410894 -781.616085059050 -0.003113400442 -781.616513262428 -0.000428203378 -781.616612462426 -0.000099199998 -781.616617848030 -0.000005385604 -781.616710157577 -0.000092309547 -781.616710430835 -0.000000273258 -781.616710492866 -0.000000062031 -781.616710639846 -0.000000146979 -781.616710651111 -0.000000011266 -781.616710652357 -0.000000001245 -781.616710652413 -0.000000000057 -781.616710652424 -0.000000000011 -781.616710652 17 7.787058863058e+02 -3.970088765938e+03 1.338917412163e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 402653184 MDV= 251296421 LenX= 251296421 LenY= 251261384 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.04926728e+00 -1.09264924e+00 4.31656147e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005682897 -0.015691828 0.003274489 0.012343112 0.012238501 -0.005300932 0.005827218 -0.017558274 0.009575470 0.029562400 0.063855760 -0.004261446 0.007525250 0.001439122 -0.003574757 0.002002873 0.003896769 -0.003804420 -0.007638868 -0.003278872 0.005783879 -0.003945973 0.012118835 -0.007550554 -0.005911818 -0.005507218 0.001369359 -0.001144732 0.019601005 -0.005813730 -0.006671289 -0.017075580 0.005513094 -0.003865752 0.010937972 -0.003446692 -0.003917425 0.006369610 -0.001264975 0.006097714 -0.001240832 -0.000574369 -0.014003292 -0.061229351 0.002509085 -0.017474815 0.006540104 0.001754532 0.001195884 0.001082031 -0.008870769 -0.000893940 0.003430891 0.004681680 -0.004207230 -0.004688774 0.006001814 -0.000044808 0.000561670 0.000713149 -0.002761076 0.000453158 0.000658220 0.001651464 0.004035531 -0.001208962 -0.008383453 -0.005229340 -0.000151717 0.007947513 -0.001599700 -0.000218071 0.007645138 -0.001895074 -0.001300115 -0.009869886 -0.002666275 0.005492910 0.002872413 -0.000211033 -0.000300589 -0.000401601 -0.004013609 -0.003723617 0.000782083 -0.004675200 0.004038037 0.063855760 0.011990914 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -781.629016287306 -781.629040466614 -0.000024179308 -781.629040511115 -0.000000044501 -781.629040605494 -0.000000094379 -781.629040636311 -0.000000030817 -781.629040641247 -0.000000004935 -781.629040641675 -0.000000000428 -781.629040641707 -0.000000000032 -781.629040641746 -0.000000000040 -781.629040642 9 7.780266617028e+02 -3.942075150889e+03 1.325198201327e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 402653184 MDV= 251296421 LenX= 251296421 LenY= 251261384 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= 17391 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 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 -18.807041 -18.806480 -18.764930 -18.738808 -14.040583 -10.014380 -10.011125 -9.965697 -9.965386 -9.959095 -9.941742 -9.915965 -9.913069 -9.912103 -9.907186 -9.906586 -1.024129 -0.953739 -0.940418 -0.934665 -0.851075 -0.786528 -0.718829 -0.691825 -0.684771 -0.656804 -0.617176 -0.584374 -0.562323 -0.547594 -0.531779 -0.477825 -0.470660 -0.463633 -0.458704 -0.443458 -0.440162 -0.423343 -0.416866 -0.396311 -0.393196 -0.382056 -0.370256 -0.357060 -0.354525 -0.351266 -0.342751 -0.334868 -0.322267 -0.319389 -0.306338 -0.304468 -0.284825 -0.271185 -0.241131 -0.222392 -0.215874 -0.208684 -0.180149 -0.036227 -0.034022 -0.025616 0.028575 0.031221 0.052347 0.056357 0.074081 0.091978 0.096544 0.104165 0.110897 0.113541 0.123334 0.132790 0.138430 0.140826 0.153383 0.157869 0.164075 0.171123 0.179349 0.180567 0.191729 0.193915 0.217486 0.229674 0.236239 0.237593 0.242548 0.247690 0.254143 0.263112 0.273909 0.282320 0.292592 0.304038 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2.428251 2.815174 2.518352 2.152724 1.572977 1.655328 1.572188 1.688709 1.625750 1.734992 1.765211 1.606225 1.646603 1.740585 1.361699 1.458752 1.523649 1.376578 1.428358 1.645187 1.547773 1.237362 1.237995 1.222154 1.516183 1.241561 1.729409 1.554715 1.405491 1.689259 1.700852 1.636390 2.262886 1.712083 2.241609 2.023186 1.462483 2.108666 1.911368 1.648459 2.339903 1.927929 1.724828 1.753205 1.856980 1.541046 1.965484 1.657629 2.183534 2.055759 1.300294 1.822016 1.240863 1.430344 1.316368 1.767322 1.534011 1.596018 1.130151 1.284457 1.071569 1.281235 1.636177 1.334869 1.654651 1.654360 1.912423 1.806583 1.973263 1.822599 1.132774 1.333150 1.635266 1.371126 1.410340 1.577354 1.825654 1.756988 1.805527 1.621579 1.377209 1.515009 1.487901 1.684753 1.813314 1.899613 2.040751 2.513037 2.150701 2.221039 2.235603 1.745156 2.048205 1.976243 1.940302 1.788144 2.019614 2.027779 2.732921 2.077849 2.041462 2.016768 2.187484 2.117123 2.246265 2.117727 3.347930 2.086622 2.543895 2.474670 2.373839 2.419315 2.407666 2.668113 2.345392 2.590753 2.492811 2.585945 2.611415 2.727240 2.870635 2.650244 2.845446 2.702282 3.008554 2.864856 2.936920 2.999898 2.825120 2.886741 2.820140 2.786385 2.732548 2.969417 2.624842 2.606835 2.819523 2.821932 2.793644 2.899935 2.890478 2.603367 2.756017 2.737192 2.808784 3.316918 2.804606 3.150107 3.083739 5.080178 5.051277 5.293412 5.432362 57.407302 57.406262 57.393711 57.411127 57.406912 57.402015 57.386165 57.396958 57.387493 57.399030 57.384053 80.073995 105.848680 105.844838 105.845910 105.838856 7.780266617028D+02 PT5511.400S 2018-03-25T15:31:11.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O N C C C C C C C C C C C H H H H H H H H H H H H H -0.254936 -0.251367 -0.474181 -0.231654 -0.373749 -0.193949 0.462939 -0.435400 -0.496573 0.210920 0.155837 -0.427382 -0.338614 -0.218652 0.237690 -0.803091 0.245613 0.244065 0.262228 0.305791 0.263188 0.253977 0.300872 0.235416 0.236012 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13242 0.85925 0.95412 0.91017 0.95046 1.13695 1.31701 0.17237 0.37238 0.46406 1.13242 0.85925 0.95403 0.91005 1.01459 1.10483 1.28498 0.25058 0.30939 0.44497 1.13235 0.85946 0.94322 0.92906 1.08204 1.13734 1.21703 0.32651 0.40080 0.44883 1.13252 0.85921 0.97223 0.86135 1.28913 1.05154 1.03735 0.43117 0.24211 0.38932 1.15921 0.83115 0.82720 0.70032 0.96420 0.97699 1.15875 0.13842 0.13295 0.49400 1.17443 0.81397 0.74124 0.62862 0.91152 0.81399 0.82521 0.11736 0.08346 0.09517 1.17436 0.81397 0.75227 0.41251 0.88529 0.90251 0.80481 -0.18992 -0.21128 0.16420 1.17435 0.81419 0.73666 0.62666 0.76025 0.96669 0.90392 0.03776 0.28507 0.13023 1.17430 0.81404 0.74396 0.57503 0.88697 0.94188 0.81236 0.08342 0.24789 0.22207 1.17438 0.81392 0.77109 0.31487 0.86278 0.83347 0.86599 -0.03739 0.01129 0.17238 1.17438 0.81395 0.77136 0.32862 0.76490 0.94856 0.84943 -0.02301 0.01736 0.19443 1.17435 0.81410 0.74622 0.56232 0.90956 0.91063 0.79916 0.15854 0.11302 0.23418 1.17433 0.81415 0.74683 0.53719 0.89896 0.91919 0.81503 0.03762 0.15334 0.23556 1.17462 0.81399 0.77685 0.61856 0.82014 0.69917 0.97306 0.06018 0.07508 0.19285 1.17460 0.81423 0.79602 0.22908 0.89577 0.84276 0.72704 0.06783 0.03982 0.15805 1.17419 0.81434 0.72654 0.71200 0.87506 0.92375 0.93908 0.15905 0.20495 0.24482 0.51330 0.22837 0.51186 0.23984 0.50872 0.23111 0.50621 0.19394 0.51412 0.23589 0.51122 0.23870 0.49598 0.19704 0.51501 0.24669 0.51439 0.25459 0.48677 0.16855 0.50382 0.24007 0.50331 0.23929 0.51059 0.27862 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O N C C C C C C C C C C C H H H H H H H H H H H H H -0.269194 -0.265103 -0.476642 -0.265932 -0.383191 -0.204981 0.491277 -0.435777 -0.501918 0.217219 0.160022 -0.422089 -0.332194 -0.204508 0.254807 -0.773785 0.258332 0.248297 0.260170 0.299852 0.249989 0.250078 0.306974 0.238305 0.231021 0.344675 0.256114 0.257399 0.210784 0.00000 -8.26571012e-01 -1.12865028e+00 -2.85738274e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1009 -2.8687 -0.7263 3.6292 -70.2240 -96.3612 -95.6653 14.0018 -0.5389 1.8864 17.1928 -8.9444 -8.2484 14.0018 -0.5389 1.8864 2.3516 10.1876 -9.4273 5.7214 -83.0186 9.6172 -2.9280 3.2278 -9.9425 5.6825 -4989.8247 -635.0890 -311.0842 118.7218 104.9882 146.0492 66.0179 84.0916 79.7213 -1195.2578 -1023.6602 -156.8962 57.7488 20.2994 7.7573 0 -781.6290406 5.746E-9 1.232E-5 12.7824287,-6.6499129,-6.1325158,10.4099939,-0.4006623,1.4024828 C01 [X(C11H13N1O4)] -0.826571 -1.1286503 -0.2857383 @ -0.000017107 -0.000011607 0.000006397 -0.000006678 0.000011971 -0.000005744 0.000021648 0.000036283 -0.000025664 0.000009304 -0.000024149 -0.000006355 -0.000047335 -0.000009534 -0.000009597 0.000013610 -0.000027983 0.000034316 -0.000012979 0.000001507 0.000003811 0.000013860 0.000006837 -0.000006203 -0.000003177 0.000003638 -0.000010657 0.000004774 0.000000305 0.000000245 0.000004703 -0.000001954 -0.000002374 0.000001874 0.000003014 0.000006220 -0.000003379 -0.000003157 -0.000002964 0.000020989 0.000009525 0.000006485 0.000015035 0.000024310 0.000011878 -0.000016229 0.000014153 -0.000011564 -0.000008730 0.000006281 -0.000017144 -0.000009518 0.000002120 0.000000604 0.000011421 0.000003940 0.000006912 0.000004693 -0.000003311 0.000005568 -0.000005060 -0.000002748 -0.000000914 0.000002859 0.000001318 -0.000004338 0.000010210 -0.000007728 0.000009322 -0.000004190 0.000002320 -0.000002292 -0.000002233 0.000003572 0.000000402 -0.000012002 -0.000005102 0.000007827 0.000008903 -0.000006513 -0.000002636 0.000000808 -0.000010351 0.000005513 0.000003924 -0.000016954 0.000002947 210.1219999999999 AuxInfo=1/0/N:16,12,13,9,8,14,15,7,6,11,10,5,4,3,2,1/CRV:2.3,3.3,4.3,7.3,8.3,10.3,11.3,13.1/rA:29OOOO1NCC3CC3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;;;s3;s6;s5s6;s7;s1s9;s2s10;s7;s11s12;s1s2;s4s5;s15;s6;s8;s8;s9;s12;s13;s5;s14;s14;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000278288 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H13NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1219999999999 0 1 AuxInfo=1/0/N:16,12,13,9,8,14,15,7,6,11,10,5,4,3,2,1/CRV:2.3,3.3,4.3,7.3,8.3,10.3,11.3,13.1/rA:29OOOO1NCC3CC3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;;;s3;s6;s5s6;s7;s1s9;s2s10;s7;s11s12;s1s2;s4s5;s15;s6;s8;s8;s9;s12;s13;s5;s14;s14;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6609.inp" -scrdir="/scratch/" chk=000278288-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000278288 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000250 0.000043 0.085842 0.032095 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.115527e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1057.2212560800 186 436 186 59 59 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 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:16,12,13,9,8,14,15,7,6,11,10,5,4,3,2,1/CRV:2.3,3.3,4.3,7.3,8.3,10.3,11.3,13.1/rA:29OOOO1NCC3CC3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;;;s3;s6;s5s6;s7;s1s9;s2s10;s7;s11s12;s1s2;s4s5;s15;s6;s8;s8;s9;s12;s13;s5;s14;s14;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.400039 0.000000 5.136426 6.325625 0.000000 8.204534 8.324265 4.253230 0.000000 7.146713 7.848252 2.951892 2.320564 0.000000 5.069409 5.718274 1.471900 3.323331 2.519114 0.000000 3.765176 4.199838 2.427110 4.477675 3.845627 1.520122 0.000000 5.814947 6.391720 2.478881 2.821494 1.474890 1.556857 2.527008 0.000000 2.524446 3.652411 2.748477 5.768168 4.730988 2.551510 1.424191 3.450967 0.000000 1.421104 2.326476 4.132127 6.850522 5.981953 3.805593 2.402043 4.605618 1.394707 0.000000 2.323096 1.420223 5.009738 6.936609 6.479758 4.313753 2.794766 5.036347 2.458040 1.410957 0.000000 4.184847 3.764521 3.729690 4.606976 4.583006 2.533769 1.417366 3.245788 2.469312 2.778250 2.399982 0.000000 3.647740 2.529630 4.888579 5.963086 5.914541 3.856453 2.479102 4.509272 2.890439 2.451559 1.396566 1.421834 0.000000 1.485814 1.487535 6.380279 9.048914 8.251004 6.102612 4.652720 6.843969 3.673490 2.307867 2.305783 4.645127 3.674946 0.000000 8.203712 8.654203 3.869795 1.268479 1.391596 3.274878 4.628759 2.496536 5.731899 6.941398 7.257500 5.091158 6.473887 9.208211 0.000000 9.554682 10.140994 4.925803 2.455155 2.474030 4.638794 6.067048 3.858842 7.079104 8.345208 8.744149 6.606844 7.994935 10.630694 1.525879 0.000000 5.846584 6.224230 2.127841 2.752045 2.756803 1.108812 2.167430 2.170132 3.386996 4.521136 4.809772 2.714055 4.107948 6.750009 3.020259 4.381217 0.000000 5.379258 6.189983 2.722993 3.857890 2.106714 2.179429 2.746039 1.104165 3.245803 4.338641 4.934521 3.615352 4.668527 6.487699 3.364900 4.551184 3.079529 0.000000 6.094502 6.259252 3.424883 2.590292 2.109793 2.181248 2.760204 1.104492 3.876469 4.809608 4.933936 2.969195 4.174475 6.931293 2.665675 4.115644 2.487378 1.799774 0.000000 2.855785 4.512246 2.379151 6.055459 4.685124 2.765156 2.189146 3.616070 1.091362 2.186500 3.457841 3.457532 3.981591 4.230949 5.806791 7.012100 3.698530 3.267648 4.298864 0.000000 5.279994 4.683703 4.098164 3.908361 4.401356 2.723862 2.176793 3.248384 3.456613 3.874221 3.395010 1.096154 2.174556 5.681071 4.617428 6.128075 2.522967 3.879936 2.726283 4.355510 0.000000 4.499398 2.844733 5.870215 6.392100 6.645998 4.735176 3.474492 5.284319 3.983155 3.447147 2.177045 2.202308 1.092735 4.220619 7.055058 8.578817 4.828317 5.518294 4.768985 5.074288 2.526261 0.000000 7.455157 8.395031 3.238183 3.224902 1.020621 3.195271 4.481906 2.162218 5.135963 6.416775 7.067704 5.375091 6.652517 8.657656 2.090555 2.605384 3.599990 2.338093 2.923135 4.896350 5.314170 7.445946 0.000000 2.118227 2.119067 7.156430 9.779895 8.866971 6.882171 5.458073 7.453835 4.441147 3.118395 3.116302 5.451518 4.444478 1.101088 9.886537 11.293306 7.605834 6.973660 7.515201 4.916833 6.475639 4.905420 9.209174 0.000000 2.122749 2.123229 6.792099 9.616032 8.908112 6.617240 5.193747 7.538645 4.221732 2.944384 2.942044 5.185658 4.221484 1.106707 9.816104 11.230886 7.169642 7.267920 7.670602 4.711299 6.191262 4.702338 9.337207 1.841291 0.000000 6.115226 7.294852 0.990881 3.939991 2.590084 2.009090 3.281640 2.655403 3.730699 5.117843 5.958625 4.481980 5.734654 7.370545 3.377116 4.210498 2.353906 3.030973 3.650707 3.318825 4.667945 6.667214 2.762241 8.137071 7.775955 0.000000 10.027806 10.607551 5.187336 2.756371 3.218247 5.002547 6.468978 4.528204 7.511968 8.799015 9.191632 6.995094 8.409213 11.096524 2.157153 1.103377 4.552909 5.322212 4.815333 7.432981 6.465462 8.976368 3.422328 11.832666 11.610055 4.390974 0.000000 10.266595 10.694656 5.875750 2.783752 3.184374 5.418364 6.756406 4.464813 7.829449 9.030606 9.319798 7.140064 8.485644 11.278040 2.154545 1.103886 5.143656 5.126670 4.493720 7.845071 6.565729 8.973585 3.332976 11.899669 11.929946 5.230338 1.775163 0.000000 9.608808 10.427702 4.927802 3.370834 2.588774 4.905360 6.352358 4.062734 7.188759 8.499424 9.050660 7.075688 8.446569 10.782644 2.213379 1.103893 4.855306 4.530707 4.524000 6.967329 6.743002 9.123436 2.273843 11.396045 11.402703 4.145631 1.796208 1.795028 0.000000 C11H13NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:16,12,13,9,8,14,15,7,6,11,10,5,4,3,2,1/CRV:2.3,3.3,4.3,7.3,8.3,10.3,11.3,13.1/rA:29OOOO1NCC3CC3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;;;s3;s6;s5s6;s7;s1s9;s2s10;s7;s11s12;s1s2;s4s5;s15;s6;s8;s8;s9;s12;s13;s5;s14;s14;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6569534 0.2071708 0.1917359 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38601 LenC2= 6545 LenP2D= 21738. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 5.35D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 179 180 180 180 180 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -781.336797528046 -781.235094538726 0.101702989320 -781.523038937466 -0.287944398740 -781.535689748029 -0.012650810563 -781.623292401669 -0.087602653640 -781.628276039802 -0.004983638134 -781.628858717253 -0.000582677451 -781.628980676999 -0.000121959745 -781.628988828025 -0.000008151026 -781.628996570544 -0.000007742519 -781.628996615351 -0.000000044807 -781.628996744831 -0.000000129480 -781.628996804632 -0.000000059800 -781.628996816235 -0.000000011604 -781.628996817602 -0.000000001367 -781.628996817644 -0.000000000043 -781.628996817660 -0.000000000016 -781.628996818 17 7.780268876972e+02 -3.942075686690e+03 1.325198546095e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626580. IVT= 124936 IEndB= 124936 NGot= 402653184 MDV= 251296113 LenX= 251296113 LenY= 251261076 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= 17391 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154510331. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.33D-15 1.11D-09 XBig12= 3.18D+02 1.05D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.33D-15 1.11D-09 XBig12= 1.20D+02 1.69D+00. 87 vectors produced by pass 2 Test12= 8.33D-15 1.11D-09 XBig12= 7.22D-01 9.61D-02. 87 vectors produced by pass 3 Test12= 8.33D-15 1.11D-09 XBig12= 7.68D-04 3.37D-03. 63 vectors produced by pass 4 Test12= 8.33D-15 1.11D-09 XBig12= 1.06D-07 3.76D-05. 9 vectors produced by pass 5 Test12= 8.33D-15 1.11D-09 XBig12= 1.27D-11 3.47D-07. 2 vectors produced by pass 6 Test12= 8.33D-15 1.11D-09 XBig12= 1.91D-15 4.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 422 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.377 2.560 129.486 -9.916 -5.808 80.294 318.520 8.947 286.214 -27.546 -22.815 130.335 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1370.800S 2018-03-25T15:37:01.000+02:00 -18.80704 -18.80647 -18.76493 -18.73880 -14.04058 -10.01438 -10.01112 -9.96569 -9.96538 -9.95909 -9.94174 -9.91596 -9.91306 -9.91210 -9.90718 -9.90658 -1.02412 -0.95374 -0.94041 -0.93467 -0.85107 -0.78653 -0.71882 -0.69182 -0.68477 -0.65680 -0.61717 -0.58437 -0.56232 -0.54759 -0.53178 -0.47782 -0.47066 -0.46363 -0.45870 -0.44346 -0.44016 -0.42334 -0.41686 -0.39631 -0.39319 -0.38205 -0.37025 -0.35706 -0.35452 -0.35126 -0.34275 -0.33487 -0.32227 -0.31938 -0.30633 -0.30446 -0.28482 -0.27118 -0.24113 -0.22239 -0.21587 -0.20868 -0.18015 -0.03622 -0.03402 -0.02561 0.02857 0.03122 0.05235 0.05638 0.07409 0.09198 0.09654 0.10418 0.11090 0.11354 0.12334 0.13278 0.13843 0.14083 0.15339 0.15787 0.16408 0.17112 0.17935 0.18057 0.19173 0.19392 0.21749 0.22969 0.23625 0.23774 0.24256 0.24771 0.25415 0.26311 0.27389 0.28234 0.29262 0.30404 0.30822 0.31749 0.32983 0.33356 0.34367 0.35267 0.35863 0.37338 0.38714 0.39241 0.39318 0.40325 0.40960 0.41349 0.41602 0.43049 0.43600 0.46332 0.47195 0.49043 0.49948 0.51164 0.52281 0.55153 0.56350 0.57073 0.58420 0.61729 0.62749 0.63636 0.64149 0.65865 0.72483 0.73139 0.74588 0.75007 0.75797 0.77200 0.79207 0.80705 0.81525 0.82546 0.83033 0.84433 0.87116 0.89642 0.91148 0.93416 0.93901 0.95838 0.97525 0.99977 1.00197 1.00614 1.04244 1.05073 1.07556 1.09473 1.10916 1.11849 1.14352 1.16504 1.18225 1.19720 1.22663 1.26328 1.30759 1.34165 1.42552 1.45423 1.66157 1.73211 1.74736 1.76117 22.28844 22.39030 22.45866 22.51455 22.56226 22.57243 22.59850 22.62396 22.66188 22.71125 22.78087 31.45812 41.51597 41.53297 41.54527 41.54787 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O N C C C C C C C C C C C H H H H H H H H H H H H H -0.269289 -0.265130 -0.476647 -0.265909 -0.383079 -0.204911 0.491494 -0.435870 -0.502001 0.217319 0.159938 -0.422216 -0.332190 -0.204417 0.254676 -0.773755 0.258316 0.248305 0.260180 0.299879 0.250004 0.250096 0.306958 0.238297 0.230990 0.344679 0.256111 0.257395 0.210777 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 O O O O N C C C C C C C C C C C -0.269289 -0.265130 -0.131968 -0.265909 -0.076121 0.053405 0.491494 0.072615 -0.202122 0.217319 0.159938 -0.172211 -0.082094 0.264870 0.254676 -0.049472 0.00000 7.94546660e-01 -9.54268551e-01 7.04644075e-01 2.06376951e+02 2.56024490e+00 1.29485962e+02 -9.91646024e+00 -5.80761593e+00 8.02936540e+01 -13.8898 -6.0294 -0.0004 -0.0002 0.0006 3.1609 21.8152 31.0164 54.1389 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.4915 30.9625 54.0737 64.2279 73.5948 80.3613 107.7845 171.6350 187.2885 228.6114 240.1017 282.5543 290.0982 318.5250 360.9114 414.8322 425.2723 442.5575 499.5168 538.9289 550.4237 591.0180 605.7418 615.1867 651.7504 677.3652 723.0377 760.5144 781.0862 812.3701 827.1600 838.1946 877.2692 906.3753 920.9128 934.6281 974.5538 976.9035 1025.8450 1040.6709 1048.5700 1053.8780 1070.2165 1102.2460 1122.8313 1128.8600 1148.1458 1201.2704 1229.2112 1251.0452 1259.6307 1262.8350 1301.4113 1338.1427 1362.6732 1380.1727 1387.6646 1409.9269 1423.5404 1441.4961 1448.7589 1463.9143 1477.0191 1478.7371 1485.9803 1611.7075 1618.2271 1630.0815 2987.2629 2995.9439 2996.2737 3016.4642 3088.8078 3097.1593 3100.4303 3102.0355 3135.1932 3180.6980 3196.3161 3558.2889 3560.6662 5.5393 4.9058 3.8154 4.4382 1.7887 1.5615 3.2632 6.1893 5.5840 5.5284 3.1842 1.3002 3.4146 4.6403 5.9214 3.2765 3.7373 3.2461 3.0624 3.5117 1.6921 5.5320 2.6507 2.9617 5.1639 8.9229 4.5540 5.0046 5.1288 1.5029 2.5889 8.7634 3.1819 1.5030 3.4401 1.3514 2.5964 2.6148 5.2094 1.6890 2.6003 3.1877 1.4981 3.6625 1.2850 1.2157 1.3769 1.3639 1.4832 1.9290 2.1218 1.5039 1.2009 1.2359 1.2980 2.2157 1.2335 2.2929 1.1537 4.6311 1.0463 1.1894 1.6238 1.7447 1.6245 8.0118 6.4257 8.2659 1.0847 1.0601 1.0366 1.0590 1.1054 1.0991 1.0995 1.1105 1.0903 1.0953 1.0930 1.0656 1.0785 0.0015 0.0028 0.0066 0.0108 0.0057 0.0059 0.0223 0.1074 0.1154 0.1702 0.1082 0.0612 0.1693 0.2774 0.4544 0.3322 0.3982 0.3746 0.4502 0.6009 0.3020 1.1385 0.5730 0.6604 1.2924 2.4121 1.4027 1.7054 1.8436 0.5844 1.0436 3.6275 1.4428 0.7275 1.7189 0.6955 1.4529 1.4702 3.2300 1.0777 1.6845 2.0860 1.0110 2.6217 0.9545 0.9128 1.0694 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