Gaussian 09 GINC-KIMIK2064 CBGUSER 000190121 EM64L-G09RevD.01 23-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 248.16839999999985 0 1 AuxInfo=1/0/N:12,13,16,14,17,10,15,11,9,8,3,5,6,7,2,4,1/E:(1,2)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.1,14.1/rA:29SOOOOO1O1CCC3C3CCC3C3C3C3HHHHHHHHHHHH/rB:;;s1;s1;s1;s1;s2;s3s8;s9;s2s10;s8;s8;s10;s4s11;s14;s15s16;s9;s12;s12;s12;s13;s13;s13;s14;s3;s16;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29342.inp" -scrdir="/scratch/" chk=000190121.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 000190121 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 32 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 3 4 5 8 8 8 9 9 10 10 11 12 12 12 13 13 13 14 14 15 16 16 17 4 5 6 7 8 11 9 26 15 29 9 12 13 10 18 11 14 15 19 20 21 22 23 24 16 25 17 17 27 28 1.7059 1.6484 1.4184 1.4249 1.5115 1.3765 1.4303 0.9803 1.3745 0.9949 1.5811 1.5112 1.5151 1.505 1.1103 1.4127 1.3859 1.3998 1.1044 1.0999 1.0946 1.0954 1.0997 1.1014 1.4074 1.0893 1.4079 1.3952 1.09 1.0912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 4 4 4 5 5 6 8 9 1 1 2 2 2 9 9 12 3 3 3 8 8 10 9 9 11 2 2 10 8 8 8 19 19 20 8 8 8 22 22 23 10 10 16 4 4 11 14 14 17 15 15 16 1 1 1 1 1 1 2 3 4 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 5 6 7 6 7 7 11 26 15 29 9 12 13 12 13 13 8 10 18 10 18 18 11 14 14 10 15 15 19 20 21 20 21 21 22 23 24 23 24 24 16 25 25 11 17 17 17 27 27 16 28 28 98.5354 105.6871 108.567 107.7534 108.8465 124.3806 108.4406 110.2455 118.4872 116.4715 105.2378 104.4479 104.1937 114.3293 112.4637 114.7578 111.9634 107.1544 109.0424 103.7435 112.0231 112.7715 108.7989 130.9583 120.2423 113.7522 124.9638 121.271 111.0506 111.1047 112.552 106.3419 107.9589 107.5528 112.3502 111.4538 111.637 107.1491 108.0316 105.8868 118.59 120.7036 120.705 123.3831 118.2312 118.192 121.4532 119.2306 119.3159 120.1979 118.6262 121.1733 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 5 6 7 4 6 7 11 11 11 8 8 26 26 26 1 1 2 2 2 12 12 12 13 13 13 2 2 2 9 9 9 13 13 13 2 2 2 9 9 9 12 12 12 3 3 8 8 18 18 9 9 14 14 9 9 11 11 2 2 10 10 10 10 25 25 4 4 11 11 14 14 27 27 1 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 4 4 4 5 5 5 8 8 8 11 11 9 9 9 15 15 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 15 15 15 29 29 29 9 12 13 10 15 8 10 18 11 17 3 10 18 3 10 18 3 10 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 11 14 11 14 11 14 2 15 2 15 16 25 16 25 4 17 4 17 17 27 17 27 16 28 16 28 15 28 15 28 92.6473 -156.1041 -20.6187 -57.9025 -167.4832 55.1422 1.4398 122.1783 -117.0751 -1.7719 176.927 74.9986 -171.8863 -49.5376 -61.6941 123.4628 114.5627 -0.6537 -122.5754 0.5489 -114.6675 123.4108 -132.6301 112.1536 -9.7681 -77.9377 40.2079 160.8928 36.5408 154.6865 -84.6286 168.6305 -73.2239 47.461 177.3659 -62.3612 55.8223 63.9166 -175.8105 -57.627 -69.0531 51.2198 169.4033 -118.9047 60.861 -0.3198 179.4459 121.102 -59.1323 1.3324 -177.4201 -178.4628 2.7847 178.8833 -1.5494 -1.3735 178.1938 4.2635 179.1085 -177.1299 -2.2848 -0.4336 179.7512 179.9991 0.1839 175.5792 -3.8397 0.4641 -178.9548 0.8947 -179.7015 -179.2903 0.1135 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 174 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= 8515 NPrTT= 43170 LenC2= 7778 LenP2D= 25591. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.88D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00273 0.00500 0.00530 0.00634 0.01244 0.01412 0.01571 0.01726 0.02004 0.02044 0.02065 0.02084 0.02129 0.02171 0.02189 0.02810 0.03836 0.04709 0.05274 0.05654 0.05673 0.05716 0.05798 0.05937 0.06048 0.07434 0.08623 0.09570 0.12530 0.13055 0.14839 0.15852 0.15951 0.15979 0.16000 0.16002 0.16012 0.16020 0.16038 0.16075 0.16292 0.17160 0.17440 0.18244 0.19296 0.22141 0.23288 0.24036 0.24443 0.24904 0.25394 0.27181 0.28484 0.30606 0.30938 0.31347 0.32088 0.32613 0.33224 0.33555 0.33708 0.33773 0.34248 0.34393 0.34684 0.34827 0.34929 0.38214 0.40372 0.41596 0.43265 0.44698 0.45694 0.46684 0.47551 0.48385 0.51022 0.51386 0.62620 1.07809 1.14655 RFO step: Lambda=-9.79303082D-08. 1 2 0.00106907 0.00000100 0.00000086 0.00000007 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 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 4.27895 3.46868 3.04729 3.08582 2.93622 2.61192 2.77818 1.87408 2.52396 1.91388 2.99091 2.88307 2.90375 2.86275 2.09570 2.65876 2.64956 2.72666 2.08159 2.08443 2.08973 2.08902 2.08397 2.08674 2.70565 2.06898 2.72486 2.64857 2.06800 2.06887 1.62668 2.17949 1.78626 1.83197 1.88672 2.08417 1.86695 1.91180 1.88134 1.81019 1.80875 1.85106 1.83816 2.00558 1.94204 1.99673 2.00410 1.87620 1.91859 1.79759 1.89958 1.96645 1.90318 2.29001 2.08923 1.98641 2.15040 2.14586 1.93548 1.92276 1.92390 1.90387 1.90011 1.87655 1.91693 1.93166 1.94280 1.89023 1.90126 1.87969 2.08109 2.10376 2.09834 2.11293 2.14881 2.02144 2.11184 2.08174 2.08951 2.11555 2.04586 2.12155 1.75974 -2.59056 -0.14819 -0.66524 -2.88925 1.15160 0.30582 2.42445 -1.73565 -0.17876 2.92893 1.30832 -2.98641 -0.84024 -1.21460 1.92525 1.72085 -0.31309 -2.40363 -0.29053 -2.32448 1.86817 -2.59508 1.65416 -0.43638 -1.09341 1.01608 3.08423 0.89341 3.00291 -1.21212 -3.11145 -1.00196 1.06619 3.12017 -1.07677 1.01305 1.17155 -3.02540 -0.93558 -1.13749 0.94875 3.03857 -1.89650 1.20185 0.22651 -2.95833 2.27025 -0.91459 -0.03625 3.13914 -3.14039 0.03500 -3.12505 0.01749 -0.03052 3.11202 0.03677 -3.10321 3.14140 0.00142 -0.01008 -3.13669 3.13056 0.00395 3.10073 -0.01838 -0.04251 3.12156 0.04787 -3.11718 -3.10877 0.00936 -0.00002 0.00007 0.00005 -0.00002 0.00000 -0.00001 0.00006 0.00000 0.00005 -0.00003 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00002 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00006 0.00001 -0.00005 -0.00004 0.00001 0.00003 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00004 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 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 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00046 0.00001 0.00005 0.00008 0.00007 0.00021 0.00002 -0.00012 -0.00018 -0.00021 -0.00002 0.00004 0.00003 -0.00002 -0.00004 0.00001 -0.00005 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00005 0.00000 0.00018 -0.00004 0.00000 0.00001 -0.00004 0.00065 -0.00022 -0.00039 0.00020 -0.00018 -0.00008 -0.00001 -0.00003 0.00005 -0.00001 0.00008 0.00001 -0.00007 0.00003 -0.00003 -0.00016 -0.00005 -0.00001 -0.00001 0.00007 0.00016 -0.00002 0.00003 -0.00001 -0.00003 -0.00006 0.00008 -0.00004 0.00006 -0.00002 0.00009 -0.00012 0.00003 0.00005 -0.00011 0.00004 0.00002 -0.00004 0.00004 0.00000 -0.00002 0.00003 0.00014 -0.00006 -0.00008 -0.00001 0.00001 0.00000 0.00002 -0.00009 0.00007 0.00011 -0.00021 -0.00006 0.00072 0.00016 0.00050 0.00030 0.00025 0.00026 -0.00007 -0.00017 0.00034 0.00020 0.00037 -0.00011 -0.00015 -0.00053 -0.00039 -0.00060 -0.00058 -0.00044 -0.00065 -0.00051 -0.00037 -0.00058 0.00173 0.00186 0.00192 0.00173 0.00186 0.00193 0.00168 0.00181 0.00188 0.00044 0.00042 0.00043 0.00043 0.00041 0.00042 0.00052 0.00051 0.00051 0.00058 0.00066 0.00036 0.00044 0.00052 0.00060 -0.00018 -0.00008 -0.00025 -0.00015 0.00007 -0.00008 0.00015 0.00001 0.00014 0.00019 0.00004 0.00008 -0.00010 -0.00007 0.00004 0.00007 0.00002 0.00001 -0.00002 -0.00004 0.00003 0.00005 0.00000 0.00002 0.00065 0.00036 0.00013 0.00010 0.00000 -0.00012 0.00009 0.00000 -0.00007 -0.00003 0.00001 0.00003 -0.00002 -0.00007 -0.00002 0.00013 -0.00005 0.00014 -0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00004 0.00000 0.00003 -0.00007 0.00001 0.00000 0.00000 0.00057 -0.00049 -0.00004 -0.00007 0.00000 0.00002 -0.00016 -0.00042 -0.00010 -0.00001 0.00000 -0.00006 0.00007 0.00007 -0.00008 0.00009 -0.00023 -0.00009 0.00007 0.00013 0.00004 -0.00007 0.00002 0.00003 0.00004 0.00008 -0.00011 -0.00002 0.00007 -0.00006 0.00007 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0.00000 0.00020 -0.00011 0.00000 0.00000 -0.00004 0.00121 -0.00071 -0.00044 0.00013 -0.00018 -0.00005 -0.00018 -0.00046 -0.00004 -0.00002 0.00007 -0.00005 -0.00001 0.00011 -0.00010 -0.00008 -0.00027 -0.00010 0.00005 0.00021 0.00020 -0.00008 0.00005 0.00002 0.00001 0.00002 -0.00003 -0.00006 0.00013 -0.00007 0.00016 -0.00018 0.00004 0.00002 -0.00014 0.00007 0.00004 0.00004 -0.00003 0.00002 -0.00002 -0.00001 0.00010 -0.00006 -0.00003 0.00001 -0.00003 0.00002 0.00002 -0.00012 0.00011 0.00047 0.00029 0.00045 0.00109 -0.00007 0.00034 0.00016 0.00018 0.00007 0.00000 0.00011 0.00025 0.00010 0.00011 -0.00083 -0.00092 -0.00059 -0.00026 -0.00061 -0.00066 -0.00034 -0.00069 -0.00061 -0.00028 -0.00063 0.00236 0.00261 0.00268 0.00238 0.00262 0.00270 0.00243 0.00267 0.00275 0.00133 0.00131 0.00122 0.00133 0.00131 0.00122 0.00134 0.00131 0.00122 0.00046 0.00022 0.00027 0.00003 0.00064 0.00040 -0.00017 -0.00027 0.00004 -0.00007 0.00024 0.00022 -0.00001 -0.00004 -0.00019 -0.00011 -0.00007 0.00001 0.00016 0.00005 0.00019 0.00007 0.00022 0.00012 0.00014 0.00004 -0.00023 -0.00013 -0.00012 -0.00002 4.27969 3.46951 3.04743 3.08598 2.93631 2.61187 2.77848 1.87409 2.52378 1.91367 2.99070 2.88308 2.90377 2.86271 2.09566 2.65884 2.64952 2.72675 2.08157 2.08440 2.08976 2.08903 2.08395 2.08672 2.70574 2.06898 2.72506 2.64847 2.06800 2.06888 1.62664 2.18070 1.78555 1.83154 1.88685 2.08399 1.86689 1.91163 1.88088 1.81015 1.80874 1.85113 1.83811 2.00558 1.94215 1.99663 2.00403 1.87593 1.91849 1.79765 1.89979 1.96665 1.90309 2.29006 2.08926 1.98642 2.15042 2.14583 1.93542 1.92289 1.92383 1.90402 1.89993 1.87658 1.91694 1.93153 1.94286 1.89028 1.90131 1.87965 2.08111 2.10374 2.09833 2.11303 2.14875 2.02141 2.11185 2.08171 2.08953 2.11557 2.04574 2.12165 1.76021 -2.59028 -0.14775 -0.66414 -2.88932 1.15194 0.30598 2.42464 -1.73558 -0.17875 2.92905 1.30856 -2.98631 -0.84013 -1.21544 1.92434 1.72026 -0.31335 -2.40425 -0.29120 -2.32481 1.86748 -2.59569 1.65388 -0.43701 -1.09105 1.01869 3.08692 0.89580 3.00554 -1.20942 -3.10902 -0.99928 1.06895 3.12151 -1.07546 1.01427 1.17288 -3.02409 -0.93436 -1.13615 0.95006 3.03980 -1.89605 1.20207 0.22677 -2.95830 2.27089 -0.91418 -0.03641 3.13887 -3.14035 0.03493 -3.12481 0.01772 -0.03054 3.11199 0.03658 -3.10332 3.14133 0.00143 -0.00992 -3.13664 3.13074 0.00402 3.10095 -0.01826 -0.04237 3.12160 0.04764 -3.11731 -3.10889 0.00934 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000016 0.004417 0.001069 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.409723e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 2 3 3 4 5 8 8 8 9 9 10 10 11 12 12 12 13 13 13 14 14 15 16 16 17 4 5 6 7 8 11 9 26 15 29 9 12 13 10 18 11 14 15 19 20 21 22 23 24 16 25 17 17 27 28 2.2643 1.8355 1.6126 1.6329 1.5538 1.3822 1.4701 0.9917 1.3356 1.0128 1.5827 1.5257 1.5366 1.5149 1.109 1.407 1.4021 1.4429 1.1015 1.103 1.1058 1.1055 1.1028 1.1043 1.4318 1.0949 1.4419 1.4016 1.0943 1.0948 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A52 4 4 4 5 5 6 8 9 1 1 2 2 2 9 9 12 3 3 3 8 8 10 9 9 11 2 2 10 8 8 8 19 19 20 8 8 8 22 22 23 10 10 16 4 4 11 14 14 17 15 15 16 1 1 1 1 1 1 2 3 4 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 5 6 7 6 7 7 11 26 15 29 9 12 13 12 13 13 8 10 18 10 18 18 11 14 14 10 15 15 19 20 21 20 21 21 22 23 24 23 24 24 16 25 25 11 17 17 17 27 27 16 28 28 93.2018 124.8753 102.345 104.9644 108.1009 119.4142 106.9681 109.5382 107.7926 103.7164 103.634 106.0577 105.3188 114.9116 111.2708 114.4042 114.8266 107.4984 109.9272 102.9946 108.838 112.6695 109.0439 131.2079 119.7043 113.8126 123.2089 122.9485 110.8951 110.1658 110.2315 109.0836 108.8682 107.5182 109.8318 110.6762 111.3142 108.3025 108.9344 107.6981 119.2377 120.5363 120.226 121.0622 123.1177 115.8201 120.9997 119.2749 119.7199 121.2124 117.2191 121.5556 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 5 6 7 4 6 7 11 11 11 8 8 26 26 26 1 1 2 2 2 12 12 12 13 13 13 2 2 2 9 9 9 13 13 13 2 2 2 9 9 9 12 12 12 3 3 8 8 18 18 9 9 14 14 9 9 11 11 2 2 10 10 10 10 25 25 4 4 11 11 14 14 27 1 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 4 4 4 5 5 5 8 8 8 11 11 9 9 9 15 15 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 15 15 15 29 29 29 9 12 13 10 15 8 10 18 11 17 3 10 18 3 10 18 3 10 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 11 14 11 14 11 14 2 15 2 15 16 25 16 25 4 17 4 17 17 27 17 27 16 28 16 28 15 28 15 100.8255 -148.4283 -8.4909 -38.1153 -165.5417 65.9818 17.522 138.911 -99.4457 -10.2422 167.8155 74.961 -171.1085 -48.1422 -69.5917 110.3089 98.5976 -17.9387 -137.718 -16.6464 -133.1827 107.038 -148.6873 94.7765 -25.0029 -62.6479 58.2173 176.7136 51.1889 172.0541 -69.4496 -178.2731 -57.4079 61.0884 178.7729 -61.6944 58.0435 67.1246 -173.3426 -53.6047 -65.1734 54.3594 174.0973 -108.6615 68.8607 12.9778 -169.4999 130.0757 -52.4021 -2.0769 179.8597 -179.931 2.0056 -179.0522 1.0024 -1.7489 178.3057 2.1065 -177.801 179.9889 0.0814 -0.5777 -179.7191 179.3678 0.2264 177.6588 -1.0531 -2.4358 178.8523 2.743 -178.6012 -178.1194 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.16839999999985 AuxInfo=1/0/N:12,13,16,14,17,10,15,11,9,8,3,5,6,7,2,4,1/E:(1,2)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.1,14.1/rA:29SOOOOO1O1CCC3C3CCC3C3C3C3HHHHHHHHHHHH/rB:;;s1;s1;s1;s1;s2;s3s8;s9;s2s10;s8;s8;s10;s4s11;s14;s15s16;s9;s12;s12;s12;s13;s13;s13;s14;s3;s16;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.249266 0.000000 6.496715 3.436795 0.000000 1.705913 2.946196 5.678668 0.000000 1.648397 2.716903 6.136556 2.542062 0.000000 1.418414 4.588311 7.830062 2.496102 2.480926 0.000000 1.424924 3.277429 6.284801 2.547262 2.503025 2.514940 0.000000 4.667046 1.511502 2.497470 4.417784 4.017086 6.035015 4.436697 0.000000 5.390809 2.457817 1.430290 4.808552 5.145951 6.777776 4.998335 1.581132 0.000000 4.599716 2.336011 2.362333 3.727133 4.747713 5.911648 4.287431 2.428113 1.505016 0.000000 3.271703 1.376544 3.331263 2.442510 3.389733 4.576132 3.211391 2.344317 2.372952 1.412653 0.000000 5.494048 2.389191 2.739170 5.144400 4.497890 6.740826 5.568738 1.511218 2.598568 3.503407 3.359053 0.000000 4.852782 2.388172 3.674083 5.100892 4.181500 6.211484 4.314076 1.515137 2.574169 3.461195 3.314244 2.548960 0.000000 5.300321 3.624894 3.099911 4.209919 5.767892 6.486166 4.955404 3.801100 2.630664 1.385915 2.426622 4.802531 4.759733 0.000000 2.652543 2.462262 4.571780 1.374466 3.330257 3.725021 2.855652 3.703484 3.708610 2.451107 1.399796 4.613861 4.535672 2.837893 0.000000 4.930440 4.142252 4.383280 3.667308 5.721608 5.905512 4.727791 4.747805 3.860799 2.401778 2.771126 5.734509 5.674801 1.407446 2.429990 0.000000 3.739463 3.708854 4.986706 2.387887 4.679419 4.585882 3.781068 4.719454 4.282869 2.798834 2.409074 5.669155 5.590964 2.444769 1.407884 1.395226 0.000000 5.940454 3.246132 2.077197 5.543451 5.793691 7.350888 5.297338 2.247069 1.110298 2.188925 3.156407 3.373603 2.610975 3.021271 4.414212 4.309190 4.870906 0.000000 5.864446 2.792031 2.360439 5.195633 4.987622 7.063388 6.067812 2.168479 2.702196 3.409889 3.414090 1.104354 3.492786 4.539547 4.580836 5.449016 5.478424 3.645433 0.000000 5.147995 2.473803 3.774288 4.957992 3.907424 6.272011 5.426756 2.165792 3.514010 4.171205 3.659184 1.099923 2.931154 5.491356 4.725918 6.237480 5.932636 4.306553 1.764366 0.000000 6.444524 3.359799 3.032053 6.202866 5.387424 7.703331 6.409182 2.179640 3.081210 4.273851 4.327295 1.094622 2.759756 5.536534 5.637476 6.598919 6.651513 3.597638 1.778554 1.770379 0.000000 5.937691 3.382373 3.756845 6.157887 5.251251 7.295283 5.324964 2.181255 2.879261 4.066860 4.212065 2.914203 1.095427 5.284825 5.498870 6.356996 6.452429 2.612792 3.841726 3.465539 2.710717 0.000000 4.689189 2.652958 4.547836 5.197033 3.739590 5.939805 4.300011 2.173439 3.538867 4.294052 3.835959 2.770383 1.099708 5.632207 4.914854 6.413269 6.123591 3.700162 3.828060 2.738360 2.961267 1.766275 0.000000 4.468502 2.600479 4.146524 4.854985 4.140282 5.832169 3.649748 2.176976 2.821126 3.371088 3.211006 3.495241 1.101359 4.522745 4.261189 5.319769 5.217566 2.640594 4.330019 3.851101 3.820764 1.777597 1.756542 0.000000 6.362468 4.491364 3.095412 5.298704 6.789649 7.562185 5.930936 4.366103 2.935598 2.156130 3.419489 5.298541 5.274348 1.089268 3.927122 2.175558 3.430500 3.080532 4.976918 6.122536 5.879202 5.605596 6.244858 5.069805 0.000000 7.196353 4.027121 0.980347 6.512291 6.700150 8.553042 6.928089 2.805686 1.994301 3.229896 4.148250 2.816454 3.736278 3.991208 5.453898 5.318311 5.932319 2.288912 2.579125 3.909600 2.734451 3.544635 4.591948 4.339348 3.866238 0.000000 5.819900 5.231748 5.159056 4.535403 6.729696 6.674532 5.598524 5.785762 4.774093 3.387659 3.861068 6.750843 6.694844 2.160422 3.413364 1.090034 2.150376 5.121325 6.399331 7.288331 7.583805 7.322451 7.468898 6.298374 2.495982 6.071454 0.000000 3.923331 4.605714 6.052892 2.594239 5.083744 4.450002 4.112513 5.734496 5.371525 3.890064 3.394271 6.641372 6.556829 3.437375 2.155234 2.171097 1.091238 5.945722 6.435304 6.807972 7.654620 7.459000 7.009621 6.133803 4.337151 7.006856 2.493847 0.000000 2.273578 1.855966 5.239728 2.746249 0.994917 3.367424 2.784330 3.060982 4.283220 4.074143 2.807583 3.514742 3.317227 5.228757 3.143082 5.403749 4.548839 4.960333 4.057654 2.978758 4.401709 4.377971 2.930643 3.436775 6.193914 5.753941 6.464104 5.147008 0.000000 0.6946249 0.3524019 0.2627672 -18.78898 -18.78815 -9.99825 -9.98951 -9.98655 -9.98501 -9.93220 -9.92534 -9.92524 -9.91912 -9.91289 -9.90871 -7.98099 -6.00071 -5.99813 -5.99680 -1.15770 -1.02564 -1.02028 -1.00351 -0.97797 -0.97253 -0.80538 -0.76589 -0.72797 -0.70092 -0.65893 -0.65037 -0.64409 -0.59392 -0.57695 -0.55027 -0.54845 -0.50585 -0.48828 -0.48008 -0.45946 -0.45688 -0.44341 -0.42810 -0.42015 -0.40759 -0.40282 -0.39565 -0.38028 -0.37819 -0.37019 -0.36317 -0.35086 -0.34442 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164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74096 1.22752 0.97478 1.00754 1.19116 0.24207 1.80084 1.79755 1.79961 0.20762 0.20863 0.20813 0.75599 0.72326 0.74084 0.29500 0.44688 0.31865 1.13228 0.85939 0.93358 0.93352 1.08716 1.05226 1.30559 0.34361 0.26561 0.46944 1.13232 0.85945 0.94645 0.90565 1.01791 1.23720 1.20115 0.23161 0.45464 0.42484 1.13238 0.85923 0.94358 0.94745 1.11176 1.17082 1.15476 0.31629 0.36929 0.43612 1.13232 0.85943 0.93983 0.93968 1.09202 1.09521 1.27839 0.33388 0.40712 0.52337 1.13258 0.85890 0.97412 0.99841 0.96048 1.21370 1.23175 0.25014 0.43528 0.42115 1.13254 0.85898 0.96556 1.00082 1.20673 1.21467 0.99333 0.42191 0.44029 0.26247 1.17457 0.81375 0.75791 0.45325 0.67559 0.90107 0.90805 0.00419 -0.02541 -0.02841 1.17438 0.81393 0.73788 0.64780 0.82275 0.88360 0.87060 0.11258 0.12026 0.14687 1.17428 0.81390 0.75472 0.35854 0.87793 0.93188 0.82607 -0.19263 -0.10796 0.21223 1.17434 0.81374 0.77075 0.30204 0.96066 0.76626 0.84976 -0.02024 0.04900 0.19288 1.17417 0.81429 0.72441 0.69978 0.92740 0.92428 0.89117 0.23421 0.21507 0.16291 1.17419 0.81426 0.72608 0.70235 0.93320 0.91625 0.88930 0.22806 0.20588 0.16019 1.17435 0.81403 0.75284 0.55564 0.93701 0.92144 0.77084 0.18547 0.07553 0.21784 1.17427 0.81398 0.76334 0.28629 0.79337 0.92739 0.87464 0.01666 -0.04812 0.18530 1.17436 0.81415 0.75343 0.50977 0.89960 0.94583 0.78360 -0.05459 0.14733 0.22861 1.17437 0.81403 0.75593 0.55403 0.94443 0.90716 0.77211 0.11508 0.08586 0.22062 0.51371 0.24277 0.50402 0.22074 0.50819 0.25008 0.51263 0.26944 0.51176 0.26933 0.51026 0.25360 0.50807 0.23757 0.51579 0.22476 0.49369 0.15690 0.51680 0.24656 0.51111 0.22577 0.44767 0.12267 7.8838 -0.2721 -1.4858 8.0272 -113.8846 -96.1770 -112.2570 -13.9053 -4.2344 -0.4305 -6.4451 11.2625 -4.8174 -13.9053 -4.2344 -0.4305 198.7013 56.2715 19.4116 33.4757 9.4081 -18.5198 32.4909 2.0535 0.0890 -8.4059 -3338.1952 -1593.2523 -428.7541 -216.1778 -4.1896 -78.9210 -21.4939 -24.4099 -22.9063 -814.6203 -629.9761 -374.9615 -7.1270 -6.3578 -23.1572 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 0 248.16839999999985 AuxInfo=1/0/N:12,13,16,14,17,10,15,11,9,8,4,3,2;5,6,7,1/E:(1,2);(2,3)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1;2.1,3.1,4.3/rA:29S3OOO1OO1O1CCC3C3CCC3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s1;s1;s2;s3s8;s9;s2s10;s8;s8;s10;s4s11;s14;s15s16;s9;s12;s12;s12;s13;s13;s13;s14;s3;s16;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.409222 0.000000 6.576512 3.353870 0.000000 2.264322 2.889365 5.572922 0.000000 1.835548 2.866429 6.201364 2.993437 0.000000 1.612557 4.964496 8.183590 3.450090 2.738283 0.000000 1.632948 3.369202 6.068769 3.061815 2.810384 2.802376 0.000000 4.615563 1.553782 2.572993 4.385874 3.949658 6.154733 4.155374 0.000000 5.422244 2.465482 1.470149 4.787670 5.182499 7.026294 4.725506 1.582720 0.000000 4.671309 2.336706 2.407401 3.714644 4.882488 6.263554 4.021854 2.424502 1.514904 0.000000 3.464346 1.382167 3.281042 2.419611 3.628379 5.055635 3.207333 2.361806 2.380206 1.406954 0.000000 5.602997 2.460341 2.870148 5.283941 4.505230 7.045191 5.432771 1.525657 2.620468 3.670607 3.532598 0.000000 4.417691 2.457012 3.833897 4.910285 3.831127 5.817762 3.631308 1.536600 2.575013 3.276534 3.189257 2.574098 0.000000 5.369299 3.638190 3.210901 4.221904 5.944881 6.869353 4.621289 3.807769 2.656949 1.402089 2.429071 5.030987 4.508354 0.000000 2.959615 2.485327 4.565137 1.335624 3.681306 4.376613 3.046143 3.750826 3.768172 2.503937 1.442888 4.849483 4.384145 2.886809 0.000000 5.070066 4.177051 4.477552 3.710269 5.993622 6.404942 4.510581 4.781382 3.913266 2.444760 2.798981 6.022805 5.411019 1.431771 2.477525 0.000000 3.980026 3.744203 5.023622 2.442850 5.026957 5.220080 3.782947 4.757999 4.333469 2.838564 2.444064 5.953814 5.352059 2.466051 1.441934 1.401565 0.000000 5.941755 3.324064 2.121924 5.591790 5.793992 7.507255 4.977434 2.206439 1.108994 2.195407 3.214820 3.246775 2.582463 3.009438 4.530742 4.348837 4.943256 0.000000 6.020105 2.718659 2.566226 5.288322 4.977291 7.481070 6.002529 2.177099 2.819771 3.716766 3.600393 1.101528 3.523588 4.980970 4.837713 5.928904 5.879840 3.649802 0.000000 5.352052 2.669926 3.940171 5.293529 3.968123 6.649561 5.400344 2.169009 3.562990 4.422683 3.971750 1.103034 2.815121 5.817960 5.128875 6.664287 6.386439 4.169426 1.795701 0.000000 6.509251 3.444600 3.057194 6.317619 5.415919 7.939565 6.165763 2.171951 2.953100 4.279504 4.409577 1.105837 2.845592 5.570026 5.793372 6.710119 6.803994 3.260667 1.795577 1.781540 0.000000 5.479573 3.440268 3.977047 5.985095 4.869893 6.834224 4.572174 2.176179 2.871160 3.889126 4.103469 2.874050 1.105461 5.029667 5.369473 6.094618 6.224744 2.513101 3.871881 3.230946 2.703305 0.000000 4.131006 2.702417 4.698997 4.967004 3.217789 5.364602 3.606036 2.184930 3.537453 4.124477 3.705144 2.803409 1.102788 5.395520 4.733092 6.147985 5.867876 3.668814 3.812284 2.593923 3.154845 1.789931 0.000000 3.950896 2.680939 4.218480 4.589311 3.836503 5.339258 2.842126 2.194088 2.782795 3.044808 2.989603 3.525370 1.104254 4.066970 3.983843 4.831812 4.783687 2.661038 4.353853 3.800167 3.871541 1.798228 1.782110 0.000000 6.392866 4.509615 3.273881 5.316653 6.932570 7.890127 5.512394 4.372481 2.962969 2.173587 3.426152 5.518696 5.024411 1.094859 3.981565 2.197036 3.453552 3.026296 5.456681 6.417953 5.878183 5.336984 6.014497 4.613634 0.000000 7.259831 3.971035 0.991718 6.425486 6.724843 8.855047 6.704762 2.884977 2.029787 3.274849 4.122062 2.837781 3.994204 4.091013 5.469591 5.413868 5.982361 2.326272 2.619332 3.935821 2.662338 3.886888 4.836840 4.538053 4.020303 0.000000 5.951160 5.270686 5.277426 4.600871 7.010669 7.173909 5.350084 5.818290 4.826839 3.431541 3.893250 7.055836 6.404071 2.186299 3.465554 1.094336 2.163962 5.145770 6.929308 7.735231 7.695305 7.023586 7.175479 5.767337 2.518083 6.187297 0.000000 4.199767 4.640762 6.090170 2.676426 5.468824 5.164176 4.208011 5.772800 5.424855 3.933135 3.431334 6.938880 6.301498 3.467015 2.172988 2.183802 1.094801 6.023675 6.844751 7.290449 7.830187 7.212221 6.727499 5.682359 4.369464 7.057472 2.517107 0.000000 2.297080 1.913579 5.233615 2.725542 1.012784 3.545985 2.967506 3.065833 4.298965 4.078888 2.843801 3.596058 3.242944 5.234203 3.165122 5.426856 4.580006 5.001744 4.001489 3.166802 4.567171 4.303826 2.799225 3.390042 6.199285 5.762873 6.488729 5.175061 0.000000 0.6346969 0.3442952 0.2575120 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= 198 198 198 198 198 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 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= 8515 NPrTT= 43170 LenC2= 7740 LenP2D= 25317. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 5.12D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 197 197 197 197 197 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1235.63985628886 -1235.64062290096 -0.000766612102 -1236.07718951690 -0.436566615941 -1234.73051481206 1.346674704838 -1236.16587459491 -1.435359782845 -1236.28139559893 -0.115521004025 -1236.29634070062 -0.014945101685 -1236.30087829699 -0.004537596376 -1236.30118075100 -0.000302454004 -1236.30120208285 -0.000021331856 -1236.30120399886 -0.000001916011 -1236.30117512648 0.000028872380 -1236.30117508616 0.000000040327 -1236.30117532429 -0.000000238129 -1236.30117550164 -0.000000177351 -1236.30117551470 -0.000000013066 -1236.30117551680 -0.000000002100 -1236.30117551689 -0.000000000083 -1236.30117551689 -0.000000000005 -1236.30117551689 0.000000000004 -1236.30117552 20 1.233579357489e+03 -5.887942326319e+03 1.928122576811e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 402653184 MDV= 192312985 LenX= 192312985 LenY= 192271740 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.10173750e+00 -1.07037287e-01 -5.84558167e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.085214688 -0.021101920 0.087646789 -0.010903011 -0.009619963 0.005599609 0.016012745 0.012523011 0.014516294 0.003577562 0.031448849 0.041863237 0.006166858 -0.059562846 0.027816680 -0.197980714 -0.004269237 0.049639269 0.066052155 0.026163195 -0.199177498 -0.002218087 -0.004010599 -0.008296960 -0.005245392 -0.001614441 -0.001345617 -0.010997436 -0.014439756 -0.002083520 0.005736190 0.015665505 -0.004787193 0.005341946 -0.000911600 0.015238713 -0.004633522 -0.006774835 -0.009276889 0.006031868 0.007366250 -0.002960570 0.015061735 0.016870017 0.000531744 0.004867718 0.013540292 -0.000873091 -0.006263268 -0.001738228 -0.000085594 -0.004210633 -0.003582773 -0.001703169 0.000111573 0.000361475 -0.002038755 -0.002624380 -0.003053617 -0.003484234 0.005667632 -0.003240607 -0.002740048 0.006841534 -0.000465854 -0.001147957 -0.000711675 -0.003123133 0.002784675 0.000393214 0.003796747 -0.001166144 0.002797392 0.001505700 -0.001093410 0.008406552 -0.004364932 -0.000815826 -0.000353540 0.003157168 -0.000033550 -0.002092716 0.000098981 0.000416013 0.009953015 0.009377152 -0.002942998 0.199177498 0.035929476 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1236.39750417335 -1236.39750946601 -0.000005292667 -1236.39733332617 0.000176139841 -1236.39750274770 -0.000169421526 -1236.39751174743 -0.000008999727 -1236.39751914077 -0.000007393347 -1236.39751989966 -0.000000758883 -1236.39751991078 -0.000000011125 -1236.39751991195 -0.000000001170 -1236.39751991213 -0.000000000182 -1236.39751991211 0.000000000023 -1236.39751991 11 1.231538309353e+03 -5.784815944419e+03 1.878794900359e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 402653184 MDV= 192312985 LenX= 192312985 LenY= 192271740 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= 20503 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.289166 -18.845782 -18.801909 -18.797897 -18.794215 -18.792078 -18.788844 -10.009809 -10.006666 -10.001168 -9.997100 -9.955187 -9.951241 -9.942854 -9.942090 -9.921533 -9.916919 -7.880096 -5.900579 -5.899574 -5.894972 -1.024757 -0.993451 -0.965558 -0.955361 -0.911379 -0.896519 -0.809940 -0.770468 -0.731440 -0.690411 -0.662117 -0.652627 -0.614036 -0.582135 -0.569045 -0.553229 -0.510364 -0.492889 -0.470628 -0.466151 -0.460692 -0.442487 -0.432602 -0.423228 -0.413236 -0.410318 -0.400923 -0.391722 -0.381009 -0.378935 -0.369610 -0.366136 -0.354454 -0.350167 -0.346605 -0.334030 -0.322491 -0.315456 -0.309455 -0.275783 -0.272941 -0.260714 -0.259707 -0.252634 -0.247339 -0.244733 -0.223789 -0.184640 -0.085652 -0.073089 -0.057312 -0.029222 -0.001442 0.007963 0.024715 0.046888 0.068100 0.076111 0.089581 0.091505 0.099031 0.103818 0.116348 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22.743786 41.375550 41.383826 41.450338 41.485185 41.529261 41.542717 191.341704 121.098096 29.115907 29.117941 29.117916 29.118231 29.118354 29.118823 15.960295 15.952582 15.958401 15.954921 15.955048 15.951995 15.954403 15.955973 15.955450 15.955279 18.406777 17.468262 17.474000 17.480685 2.426912 2.605234 2.548057 2.639926 2.779296 2.897751 1.624110 1.640807 1.659516 1.822329 1.410742 1.556293 3.128884 1.654938 1.744642 1.555650 1.568732 1.484540 1.677667 1.693555 1.333751 1.959044 1.319811 1.552521 2.359943 1.521649 1.829324 1.555328 1.343251 1.438776 1.654164 1.590366 1.837803 1.453556 1.384314 1.976592 1.939500 1.791479 1.821768 2.256269 2.293326 2.257099 2.349413 2.221055 2.120360 2.119213 2.180560 2.717988 3.220039 1.760385 1.808816 3.223832 2.279062 1.459607 3.019902 1.698756 1.913333 1.544849 1.461223 1.307846 1.323628 1.424716 1.351038 1.214779 1.473489 1.661826 1.496183 1.594357 1.866554 1.669018 1.487827 1.635956 1.346488 1.287044 1.576760 1.381571 1.480359 1.972894 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2017-10-23T17:47:41.000+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 S O O O O O O C C C C C C C C C C H H H H H H H H H H H H 1.312992 -0.382439 -0.411219 -0.441661 -0.601269 -0.476507 -0.497295 0.365437 -0.330659 0.351050 0.140803 -0.767695 -0.749774 -0.405009 0.212876 -0.202098 -0.343631 0.243520 0.275241 0.241726 0.217928 0.218909 0.236139 0.254364 0.259452 0.349408 0.236632 0.263123 0.429657 0.00000 -18.79208 -18.78884 -10.00981 -10.00667 -10.00117 -9.99710 -9.95519 -9.95124 -9.94285 -9.94209 -9.92153 -9.91692 -7.88010 -5.90058 -5.89957 -5.89497 -1.02476 -0.99345 -0.96556 -0.95536 -0.91138 -0.89652 -0.80994 -0.77047 -0.73144 -0.69041 -0.66212 -0.65263 -0.61404 -0.58213 -0.56905 -0.55323 -0.51036 -0.49289 -0.47063 -0.46615 -0.46069 -0.44249 -0.43260 -0.42323 -0.41324 -0.41032 -0.40092 -0.39172 -0.38101 -0.37894 -0.36961 -0.36614 -0.35445 -0.35017 -0.34660 -0.33403 -0.32249 -0.31546 -0.30946 -0.27578 -0.27294 -0.26071 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74124 1.22707 0.98058 1.00385 1.20753 0.55321 1.79421 1.79584 1.79626 0.20900 0.21041 0.20970 0.66708 0.66808 0.68249 0.26599 0.50857 0.39070 1.13240 0.85926 0.94592 0.94008 1.12337 1.04869 1.23235 0.36491 0.25289 0.42006 1.13239 0.85939 0.95007 0.91722 1.01721 1.21846 1.19216 0.24913 0.45409 0.42985 1.13270 0.85894 0.98284 0.91248 1.10670 1.21631 0.98435 0.31340 0.40659 0.37637 1.13264 0.85915 0.96530 0.96877 1.07832 1.02728 1.23202 0.35624 0.44400 0.51183 1.13292 0.85881 0.99159 1.01479 0.86318 1.15002 1.22560 0.29754 0.46349 0.48533 1.13288 0.85889 0.98382 1.01228 1.13317 1.16350 0.95006 0.44855 0.48428 0.35289 1.17465 0.81374 0.75625 0.48707 0.70227 0.88809 0.86272 0.02841 -0.01437 -0.01081 1.17442 0.81392 0.73450 0.66731 0.82155 0.87610 0.85911 0.10693 0.11501 0.14274 1.17429 0.81391 0.75446 0.36564 0.87752 0.91867 0.83260 -0.17116 -0.10757 0.17875 1.17446 0.81369 0.77956 0.34458 0.95194 0.77241 0.80465 -0.02314 0.04847 0.17239 1.17420 0.81432 0.72439 0.71042 0.91474 0.90865 0.90770 0.21447 0.20383 0.17873 1.17421 0.81428 0.72494 0.70406 0.93027 0.92619 0.86943 0.19869 0.22097 0.14224 1.17443 0.81400 0.75780 0.59300 0.92316 0.91051 0.75621 0.17095 0.07466 0.20768 1.17439 0.81395 0.77195 0.32809 0.82329 0.91069 0.81730 0.05280 0.02671 0.16781 1.17440 0.81415 0.75548 0.52656 0.88758 0.93735 0.78426 -0.03368 0.13866 0.20995 1.17444 0.81401 0.76000 0.56489 0.93426 0.90155 0.75700 0.10573 0.09179 0.18890 0.51243 0.24861 0.50528 0.22712 0.50708 0.24706 0.50737 0.28020 0.50740 0.28139 0.50684 0.24475 0.50479 0.22635 0.51282 0.22873 0.48764 0.16229 0.51326 0.24664 0.50871 0.22755 0.45870 0.13640 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 S O O O O O O C C C C C C C C C C H H H H H H H H H H H H 1.088190 -0.319918 -0.419974 -0.290694 -0.575548 -0.483265 -0.520316 0.311980 -0.311593 0.362894 0.160985 -0.751435 -0.705275 -0.382392 0.113042 -0.194700 -0.292583 0.238952 0.267606 0.245862 0.212435 0.211210 0.248414 0.268853 0.258454 0.350071 0.240097 0.263740 0.404906 0.00000 3.74668157e+00 6.66082098e-01 -4.79682292e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.5231 1.6930 -1.2192 9.7490 -115.4107 -96.2759 -112.9495 -17.9022 -6.7996 -3.1547 -7.1987 11.9361 -4.7375 -17.9022 -6.7996 -3.1547 205.8950 81.3806 16.0982 42.4487 24.2889 -4.0750 31.0507 5.5684 -6.3356 -7.9800 -3330.7948 -1711.5595 -507.9844 -347.6403 -128.3009 -172.5221 -35.9795 -90.6517 -10.4927 -860.0348 -634.6640 -397.9064 -29.5136 -35.8263 -38.8233 0 -1236.3975199 8.793E-9 2.561E-5 -5.3520307,8.8742298,-3.5221991,-13.3098567,-5.0553059,-2.345445 C01 [X(C10H12O6S1)] 3.7466816 0.6660821 -0.4796823 @ 0.000033056 0.000079413 -0.000029625 0.000023376 0.000019912 0.000001727 0.000034742 0.000041405 0.000050413 -0.000039333 -0.000005528 0.000004203 0.000036064 -0.000064037 0.000031004 -0.000049532 -0.000027606 0.000005355 0.000004636 0.000010347 0.000031756 0.000021295 0.000035065 -0.000001188 -0.000080877 -0.000057378 -0.000064915 0.000034394 0.000036313 -0.000017952 -0.000022048 -0.000050350 0.000022666 -0.000021549 -0.000018484 0.000006078 -0.000000245 -0.000002641 -0.000002492 0.000005621 -0.000011380 0.000007730 0.000030808 -0.000005488 -0.000031672 -0.000025777 -0.000013456 0.000007508 0.000007122 0.000032825 -0.000006488 0.000012510 0.000007991 0.000008461 0.000003277 0.000003194 -0.000003581 0.000015007 -0.000003372 -0.000013521 0.000018608 0.000015961 0.000002685 0.000003813 -0.000006899 0.000003556 -0.000005497 0.000011091 0.000002202 0.000004299 -0.000004895 -0.000002208 -0.000003402 0.000000958 0.000001879 -0.000003926 -0.000005685 -0.000009036 -0.000004274 0.000000669 -0.000002014 -0.000006590 -0.000008427 0.000007298 -0.000025575 -0.000009520 -0.000009827 248.16839999999985 AuxInfo=1/0/N:12,13,16,14,17,10,15,11,9,8,4,3,2;5,6,7,1/E:(1,2);(2,3)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1;2.1,3.1,4.3/rA:29S3OOO1OO1O1CCC3C3CCC3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s1;s1;s2;s3s8;s9;s2s10;s8;s8;s10;s4s11;s14;s15s16;s9;s12;s12;s12;s13;s13;s13;s14;s3;s16;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000190121 EM64L-G09RevD.01 23-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H12O6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.16839999999985 0 1 AuxInfo=1/0/N:12,13,16,14,17,10,15,11,9,8,4,3,2;5,6,7,1/E:(1,2);(2,3)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1;2.1,3.1,4.3/rA:29S3OOO1OO1O1CCC3C3CCC3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s1;s1;s2;s3s8;s9;s2s10;s8;s8;s10;s4s11;s14;s15s16;s9;s12;s12;s12;s13;s13;s13;s14;s3;s16;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30260.inp" -scrdir="/scratch/" chk=000190121-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 000190121 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 32 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 0.000071 0.065619 0.020927 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.172307e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1438.0851516157 202 468 202 68 68 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 0 248.16839999999985 AuxInfo=1/0/N:12,13,16,14,17,10,15,11,9,8,4,3,2;5,6,7,1/E:(1,2);(2,3)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1;2.1,3.1,4.3/rA:29S3OOO1OO1O1CCC3C3CCC3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s1;s1;s2;s3s8;s9;s2s10;s8;s8;s10;s4s11;s14;s15s16;s9;s12;s12;s12;s13;s13;s13;s14;s3;s16;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.409221 0.000000 6.576512 3.353871 0.000000 2.264322 2.889365 5.572922 0.000000 1.835548 2.866429 6.201365 2.993438 0.000000 1.612557 4.964496 8.183590 3.450091 2.738283 0.000000 1.632948 3.369201 6.068769 3.061816 2.810384 2.802377 0.000000 4.615562 1.553782 2.572993 4.385873 3.949658 6.154733 4.155373 0.000000 5.422243 2.465482 1.470149 4.787670 5.182499 7.026294 4.725506 1.582719 0.000000 4.671308 2.336706 2.407401 3.714644 4.882488 6.263554 4.021854 2.424502 1.514905 0.000000 3.464346 1.382167 3.281042 2.419611 3.628379 5.055635 3.207333 2.361805 2.380205 1.406954 0.000000 5.602998 2.460341 2.870149 5.283941 4.505230 7.045192 5.432771 1.525658 2.620468 3.670608 3.532598 0.000000 4.417691 2.457012 3.833898 4.910285 3.831127 5.817763 3.631308 1.536600 2.575013 3.276534 3.189257 2.574098 0.000000 5.369299 3.638190 3.210901 4.221904 5.944881 6.869354 4.621289 3.807769 2.656949 1.402088 2.429072 5.030988 4.508354 0.000000 2.959615 2.485327 4.565137 1.335624 3.681306 4.376613 3.046143 3.750826 3.768172 2.503936 1.442888 4.849484 4.384145 2.886809 0.000000 5.070066 4.177051 4.477552 3.710269 5.993623 6.404943 4.510581 4.781382 3.913267 2.444760 2.798981 6.022806 5.411019 1.431771 2.477525 0.000000 3.980026 3.744203 5.023623 2.442851 5.026958 5.220080 3.782948 4.757999 4.333469 2.838564 2.444065 5.953815 5.352059 2.466051 1.441934 1.401564 0.000000 5.941754 3.324064 2.121924 5.591789 5.793991 7.507255 4.977434 2.206438 1.108994 2.195407 3.214820 3.246774 2.582463 3.009438 4.530741 4.348837 4.943256 0.000000 6.020105 2.718660 2.566226 5.288321 4.977291 7.481071 6.002529 2.177099 2.819772 3.716767 3.600392 1.101529 3.523588 4.980970 4.837712 5.928904 5.879841 3.649802 0.000000 5.352052 2.669926 3.940172 5.293528 3.968122 6.649561 5.400344 2.169009 3.562990 4.422683 3.971750 1.103034 2.815121 5.817960 5.128875 6.664287 6.386439 4.169425 1.795701 0.000000 6.509251 3.444600 3.057194 6.317619 5.415919 7.939565 6.165763 2.171951 2.953099 4.279504 4.409577 1.105837 2.845591 5.570026 5.793372 6.710119 6.803994 3.260667 1.795577 1.781540 0.000000 5.479573 3.440269 3.977047 5.985095 4.869893 6.834224 4.572174 2.176179 2.871160 3.889127 4.103469 2.874051 1.105461 5.029667 5.369473 6.094619 6.224744 2.513100 3.871882 3.230947 2.703305 0.000000 4.131006 2.702417 4.698998 4.967004 3.217789 5.364602 3.606035 2.184930 3.537452 4.124477 3.705143 2.803409 1.102787 5.395519 4.733092 6.147985 5.867876 3.668813 3.812284 2.593924 3.154845 1.789932 0.000000 3.950895 2.680939 4.218481 4.589312 3.836503 5.339257 2.842126 2.194088 2.782795 3.044809 2.989603 3.525371 1.104254 4.066970 3.983843 4.831813 4.783687 2.661038 4.353853 3.800167 3.871541 1.798228 1.782109 0.000000 6.392866 4.509616 3.273882 5.316654 6.932570 7.890127 5.512394 4.372482 2.962969 2.173587 3.426152 5.518697 5.024411 1.094860 3.981565 2.197037 3.453552 3.026296 5.456681 6.417953 5.878184 5.336984 6.014497 4.613635 0.000000 7.259831 3.971036 0.991719 6.425486 6.724844 8.855047 6.704762 2.884978 2.029787 3.274849 4.122062 2.837781 3.994204 4.091013 5.469591 5.413869 5.982362 2.326272 2.619332 3.935821 2.662338 3.886888 4.836840 4.538053 4.020303 0.000000 5.951160 5.270687 5.277426 4.600872 7.010670 7.173910 5.350084 5.818290 4.826839 3.431541 3.893251 7.055836 6.404071 2.186300 3.465554 1.094336 2.163961 5.145771 6.929308 7.735232 7.695305 7.023586 7.175479 5.767338 2.518083 6.187298 0.000000 4.199766 4.640762 6.090170 2.676426 5.468824 5.164176 4.208011 5.772799 5.424855 3.933135 3.431334 6.938880 6.301497 3.467015 2.172987 2.183801 1.094800 6.023674 6.844750 7.290449 7.830187 7.212221 6.727498 5.682359 4.369463 7.057472 2.517106 0.000000 2.297079 1.913578 5.233615 2.725541 1.012784 3.545985 2.967505 3.065833 4.298964 4.078888 2.843801 3.596058 3.242944 5.234203 3.165122 5.426856 4.580006 5.001743 4.001489 3.166802 4.567171 4.303827 2.799225 3.390042 6.199285 5.762873 6.488729 5.175060 0.000000 C10H12O6S 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 0 248.16839999999985 AuxInfo=1/0/N:12,13,16,14,17,10,15,11,9,8,4,3,2;5,6,7,1/E:(1,2);(2,3)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1;2.1,3.1,4.3/rA:29S3OOO1OO1O1CCC3C3CCC3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s1;s1;s2;s3s8;s9;s2s10;s8;s8;s10;s4s11;s14;s15s16;s9;s12;s12;s12;s13;s13;s13;s14;s3;s16;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6346968 0.3442952 0.2575120 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= 8515 NPrTT= 43170 LenC2= 7740 LenP2D= 25317. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 5.12D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 197 197 197 197 197 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1235.68143562129 -1235.81500901152 -0.133573390232 -1231.70206338297 4.112945628553 -1235.82362365443 -4.121560271465 -1235.23696135024 0.586662304187 -1236.34394494456 -1.106983594318 -1236.30087208537 0.043072859189 -1235.98164824537 0.319223840000 -1235.98177132153 -0.000123076160 -1235.03276621093 0.949005110604 -1235.33263114261 -0.299864931683 -1233.35482599595 1.977805146661 -1236.18183577552 -2.827009779573 -1236.32175112657 -0.139915351051 -1236.35866553721 -0.036914410632 -1236.38131573830 -0.022650201095 -1236.39459004190 -0.013274303602 -1236.39728139218 -0.002691350274 -1236.39751938238 -0.000237990205 -1236.39754816216 -0.000028779777 -1236.39755820817 -0.000010046011 -1236.39756009887 -0.000001890704 -1236.39756024441 -0.000000145538 -1236.39756026041 -0.000000016001 -1236.39756026383 -0.000000003420 -1236.39756026418 -0.000000000351 -1236.39756026418 0.000000000004 -1236.39756026 27 1.231538205709e+03 -5.784815805223e+03 1.878794887634e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523144. IVT= 143776 IEndB= 143776 NGot= 402653184 MDV= 192312653 LenX= 192312653 LenY= 192271408 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= 20503 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= 402652688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388087. 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= 20503 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= 1.01D-14 1.11D-09 XBig12= 4.74D+03 6.53D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.01D-14 1.11D-09 XBig12= 2.36D+03 9.43D+00. 87 vectors produced by pass 2 Test12= 1.01D-14 1.11D-09 XBig12= 1.52D+01 6.58D-01. 87 vectors produced by pass 3 Test12= 1.01D-14 1.11D-09 XBig12= 2.62D-02 3.26D-02. 71 vectors produced by pass 4 Test12= 1.01D-14 1.11D-09 XBig12= 8.48D-06 2.15D-04. 11 vectors produced by pass 5 Test12= 1.01D-14 1.11D-09 XBig12= 5.45D-10 3.07D-06. 3 vectors produced by pass 6 Test12= 1.01D-14 1.11D-09 XBig12= 9.33D-14 4.55D-08. 1 vectors produced by pass 7 Test12= 1.01D-14 1.11D-09 XBig12= 2.05D-16 1.35D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 434 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.862 -31.419 191.360 -2.603 2.318 105.706 1045.360 -340.101 545.712 72.448 -39.598 295.722 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1950.300S 2017-10-23T17:55:57.000+02:00 -88.28916 -18.84579 -18.80192 -18.79791 -18.79422 -18.79208 -18.78885 -10.00981 -10.00666 -10.00118 -9.99710 -9.95518 -9.95124 -9.94285 -9.94208 -9.92153 -9.91691 -7.88009 -5.90058 -5.89957 -5.89497 -1.02476 -0.99345 -0.96556 -0.95536 -0.91138 -0.89652 -0.80994 -0.77047 -0.73144 -0.69041 -0.66211 -0.65262 -0.61403 -0.58214 -0.56904 -0.55323 -0.51037 -0.49289 -0.47063 -0.46615 -0.46069 -0.44249 -0.43260 -0.42323 -0.41324 -0.41032 -0.40092 -0.39172 -0.38101 -0.37893 -0.36961 -0.36613 -0.35445 -0.35016 -0.34660 -0.33403 -0.32249 -0.31546 -0.30946 -0.27579 -0.27294 -0.26072 -0.25971 -0.25264 -0.24734 -0.24474 -0.22379 -0.18464 -0.08565 -0.07308 -0.05731 -0.02922 -0.00145 0.00796 0.02471 0.04690 0.06810 0.07611 0.08957 0.09151 0.09903 0.10381 0.11636 0.12072 0.12561 0.12948 0.13490 0.15167 0.16096 0.16370 0.17363 0.18045 0.18354 0.19558 0.20879 0.21753 0.23704 0.24045 0.25136 0.26028 0.28092 0.28682 0.30360 0.30547 0.31635 0.31756 0.32455 0.33507 0.34254 0.35533 0.36201 0.36891 0.37702 0.38078 0.39399 0.39833 0.40823 0.40909 0.44126 0.45454 0.46832 0.48315 0.48990 0.49533 0.50824 0.51441 0.53406 0.55911 0.57592 0.58322 0.59080 0.60782 0.61595 0.62273 0.63497 0.64796 0.66147 0.66731 0.68871 0.69387 0.72883 0.73779 0.75229 0.77010 0.78649 0.80587 0.82686 0.83939 0.86189 0.87631 0.88927 0.89372 0.92697 0.92976 0.94451 0.96089 0.97258 0.99163 1.00573 1.03590 1.05232 1.07800 1.09926 1.11111 1.11984 1.13152 1.15156 1.17307 1.18128 1.20885 1.23819 1.25163 1.35343 1.37085 1.39918 1.42284 1.58231 1.69469 1.71720 1.79672 5.00790 5.03158 5.10222 7.14578 22.26071 22.45725 22.51438 22.54281 22.59848 22.60264 22.61136 22.62808 22.65404 22.74379 41.37555 41.38383 41.45034 41.48518 41.52925 41.54271 191.34171 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 S O O O O O O C C C C C C C C C C H H H H H H H H H H H H 1.088178 -0.319867 -0.419979 -0.290650 -0.575541 -0.483272 -0.520286 0.311725 -0.311657 0.363184 0.160802 -0.751240 -0.705060 -0.382441 0.113007 -0.194735 -0.292513 0.238949 0.267587 0.245815 0.212417 0.211164 0.248352 0.268804 0.258442 0.350079 0.240101 0.263719 0.404915 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 S O O O O O O C C C C C C C C C C 1.088178 -0.319867 -0.069900 -0.290650 -0.170625 -0.483272 -0.520286 0.311725 -0.072709 0.363184 0.160802 -0.025420 0.023261 -0.123999 0.113007 0.045366 -0.028794 0.00000 -3.76883135e+00 1.28061725e-01 7.00888371e-01 2.56861638e+02 -3.14192722e+01 1.91359907e+02 -2.60313254e+00 2.31751257e+00 1.05705619e+02 -4.0407 -3.9690 0.0004 0.0017 0.0019 6.6361 28.5185 51.6492 64.8231 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 28.2390 51.5961 64.8065 74.9283 101.9443 110.3362 149.3224 151.5849 193.3050 210.5786 228.1072 238.6225 257.1229 273.7521 294.1406 298.1397 306.8104 323.9870 350.2237 374.3422 384.2545 402.2403 472.9025 501.2249 511.7467 517.7965 532.5669 545.7346 560.8757 586.9587 618.0878 715.9790 728.9117 753.5332 809.0407 818.5863 828.6911 844.4157 920.7190 926.0158 927.0554 944.7826 973.3915 980.0705 999.9608 1027.1958 1044.9415 1113.2990 1160.4217 1172.6969 1194.6305 1208.9379 1217.8854 1248.1477 1254.4329 1278.4777 1293.9380 1357.0902 1387.4553 1391.8127 1408.6975 1430.9530 1434.2336 1454.5698 1461.1631 1476.1505 1480.3135 1565.0604 1593.9494 2986.9344 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