Gaussian 09 GINC-KIMIK2034 CBGUSER 000230535 EM64L-G09RevD.01 4-Jan-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 138.1024 0 1 AuxInfo=1/0/N:11,10,7,8,6,5,3,4,9,2,1/CRV:9.3,11.1/rA:30O1NCCCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s5;s1s2s4;s6;s8;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3534.inp" -scrdir="/scratch/" chk=000230535.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000230535 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 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 9 9 29 30 4 5 7 12 6 9 13 8 14 15 10 16 17 18 19 20 11 21 22 23 24 25 26 27 28 1.2195 1.4002 1.0013 1.0079 1.5547 1.5402 1.5337 1.1201 1.5414 1.5259 1.1183 1.5337 1.1083 1.1094 1.5255 1.1125 1.107 1.0959 1.0973 1.0938 1.5273 1.1078 1.1075 1.0967 1.0979 1.0949 1.0964 1.0963 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 9 9 29 4 4 4 5 5 7 3 3 3 6 6 9 3 3 3 8 8 14 4 4 4 10 10 16 3 3 3 18 18 19 5 5 5 11 11 21 1 1 2 6 6 6 23 23 24 8 8 8 26 26 27 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 29 30 30 5 7 12 7 12 12 6 9 13 9 13 13 8 14 15 14 15 15 10 16 17 16 17 17 18 19 20 19 20 20 11 21 22 21 22 22 2 4 4 23 24 25 24 25 25 26 27 28 27 28 28 123.5809 119.6277 116.4428 112.0231 110.138 106.7448 111.2276 108.4587 108.0524 111.7536 110.4427 107.6194 108.9168 107.8463 110.2214 112.286 110.24 109.857 110.1924 109.7843 104.1744 112.1025 109.2796 109.555 109.6812 109.9402 106.1013 111.9146 110.7274 111.9938 106.6488 108.057 107.2333 111.5133 109.9683 109.9931 109.618 109.6462 105.9489 118.5251 125.4373 116.0323 110.9303 111.4625 112.1688 106.8932 107.4247 107.7103 111.5504 111.5875 111.3067 107.0965 107.5367 107.532 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 30 30 5 5 5 7 7 7 12 12 12 4 4 4 7 7 7 12 12 12 4 4 4 5 5 5 12 12 12 3 3 3 9 9 9 13 13 13 3 3 6 6 13 13 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 5 5 5 21 21 21 22 22 22 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 1 4 1 4 6 9 13 6 9 13 6 9 13 8 14 15 8 14 15 8 14 15 18 19 20 18 19 20 18 19 20 10 16 17 10 16 17 10 16 17 1 2 1 2 1 2 11 21 22 11 21 22 11 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 175.4204 -5.3643 2.4475 -178.3372 -68.3517 53.0643 173.4234 167.2923 -71.2916 49.0675 50.227 171.643 -67.9979 161.7385 -74.9831 39.2626 -74.5143 48.7641 163.0099 44.1795 167.4579 -78.2963 64.143 -177.0132 -57.3783 -60.6705 58.1734 177.8083 -179.6079 -60.764 58.8708 -166.8902 71.2967 -44.5551 70.8154 -50.9977 -166.8495 -48.8009 -170.614 73.5342 -78.8767 101.9695 44.206 -134.9479 162.3362 -16.8176 -179.5397 58.644 -57.6707 57.1552 -64.6611 179.0242 -57.0228 -178.839 64.8462 -179.9826 -60.9919 59.8824 -58.3995 60.5912 -178.5345 57.9017 176.8924 -62.2333 -59.726 60.0218 -179.8425 62.2927 -177.9596 -57.8238 178.2047 -62.0475 58.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 180 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 30 30 30 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= 5460 NPrTT= 26853 LenC2= 5236 LenP2D= 17899. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 2.34D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00189 0.00239 0.00314 0.00377 0.00412 0.00429 0.00659 0.01566 0.01687 0.03098 0.03464 0.03513 0.03561 0.04128 0.04209 0.04718 0.04813 0.04842 0.04903 0.05104 0.05325 0.05456 0.05474 0.05503 0.05510 0.05572 0.05582 0.05944 0.08300 0.08323 0.08617 0.12159 0.12239 0.12383 0.15689 0.15968 0.15992 0.15999 0.16001 0.16002 0.16006 0.16018 0.16024 0.16100 0.16398 0.17386 0.17668 0.18273 0.19165 0.21926 0.22033 0.23409 0.24832 0.26233 0.28150 0.29087 0.29125 0.29261 0.29640 0.29823 0.30578 0.31364 0.31639 0.31923 0.32421 0.32747 0.32858 0.32915 0.33095 0.33402 0.33933 0.34073 0.34084 0.34097 0.34196 0.34250 0.34264 0.34379 0.35544 0.46135 0.47042 0.48346 0.83700 RFO step: Lambda=-2.85382480D-08. 1 2 3 0.00141647 0.00000146 0.00000000 0.00000094 0.00000003 0.00000003 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 2.39756 2.62336 1.92383 1.92838 2.97514 2.93348 2.92634 2.10346 2.93109 2.91347 2.10159 2.92359 2.09238 2.09336 2.91721 2.08837 2.09484 2.08989 2.08611 2.09337 2.91882 2.09317 2.09843 2.08865 2.08915 2.09225 2.09057 2.09083 2.08966 2.12893 2.07029 2.08370 1.97575 1.93907 1.83237 1.95717 1.87328 1.87785 1.96893 1.94792 1.85456 1.91345 1.88579 1.88971 1.99042 1.91143 1.90349 1.91664 1.88798 1.84833 1.97296 1.89505 1.89553 1.90603 1.91623 1.87545 1.94086 1.94118 1.94015 1.88176 1.88473 1.87230 1.95829 1.92238 1.91026 1.90208 1.91054 1.85752 2.11130 2.14953 2.02235 1.93630 1.93774 1.94421 1.87623 1.88056 1.88614 1.93494 1.93722 1.94735 1.87589 1.88284 1.88284 3.13410 -0.00522 0.01717 -3.12215 -1.05098 1.11254 -3.11419 3.01181 -1.10785 0.94860 0.98688 -3.13278 -1.07633 3.02376 -1.10392 0.91140 -1.04857 1.10694 3.12225 1.01013 -3.11755 -1.10223 1.22153 -2.96415 -0.87906 -1.00898 1.08853 -3.10957 -3.06496 -0.96745 1.11763 -2.87475 1.29063 -0.74364 1.22604 -0.89177 -2.92604 -0.82991 -2.94772 1.30120 -1.39310 1.74617 0.80137 -2.34254 2.85488 -0.28904 -3.01448 1.14647 -0.88998 1.11602 -1.00621 -3.04266 -0.89351 -3.01575 1.23099 3.12645 -1.07152 1.03149 -1.04515 1.04007 -3.14011 1.00698 3.09219 -1.08798 -1.02955 1.05400 -3.12859 1.10426 -3.09537 -0.99478 3.12929 -1.07033 1.03025 -0.00002 0.00001 -0.00001 -0.00003 0.00000 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0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00006 -0.00004 -0.00006 -0.00008 0.00000 0.00001 0.00003 0.00005 -0.00006 0.00005 -0.00002 -0.00004 -0.00001 -0.00001 0.00001 -0.00001 -0.00003 -0.00004 -0.00006 0.00000 -0.00002 -0.00003 -0.00004 -0.00003 -0.00004 -0.00005 -0.00004 -0.00003 -0.00002 0.00005 -0.00002 0.00015 -0.00012 0.00004 -0.00002 -0.00004 -0.00002 0.00011 0.00006 -0.00003 -0.00002 -0.00016 0.00003 -0.00006 0.00000 0.00007 0.00008 -0.00004 -0.00005 -0.00003 0.00003 0.00003 0.00003 -0.00004 -0.00003 -0.00005 0.00006 0.00001 -0.00003 0.00000 0.00002 0.00000 0.00005 -0.00009 0.00000 0.00001 0.00004 -0.00002 -0.00006 0.00009 0.00000 0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00024 0.00031 -0.00024 -0.00017 0.00017 0.00028 0.00032 0.00017 0.00027 0.00031 0.00023 0.00033 0.00038 -0.00096 -0.00089 -0.00092 -0.00100 -0.00094 -0.00096 -0.00107 -0.00100 -0.00103 0.00022 0.00018 0.00025 0.00012 0.00008 0.00015 0.00019 0.00015 0.00022 -0.00041 -0.00046 -0.00046 -0.00056 -0.00060 -0.00060 -0.00049 -0.00054 -0.00053 0.00132 0.00125 0.00150 0.00143 0.00131 0.00125 -0.00047 -0.00051 -0.00053 -0.00049 -0.00053 -0.00055 -0.00045 -0.00048 -0.00050 0.00007 0.00008 0.00008 0.00012 0.00013 0.00012 0.00008 0.00009 0.00009 -0.00036 -0.00037 -0.00038 -0.00030 -0.00031 -0.00032 -0.00025 -0.00026 -0.00027 -0.00002 0.00004 0.00002 0.00000 -0.00002 -0.00003 0.00003 0.00000 0.00000 -0.00021 0.00002 0.00003 0.00001 0.00002 0.00002 0.00001 -0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00015 -0.00006 -0.00008 0.00007 -0.00009 0.00007 -0.00012 -0.00002 0.00010 0.00005 -0.00010 0.00004 -0.00008 -0.00001 0.00011 -0.00002 -0.00005 0.00004 0.00005 0.00002 -0.00004 0.00003 0.00014 -0.00014 0.00001 0.00003 -0.00007 0.00002 0.00000 0.00004 -0.00003 -0.00005 0.00003 0.00003 -0.00002 0.00004 0.00000 0.00000 -0.00005 0.00013 -0.00004 -0.00009 0.00003 0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00003 -0.00001 0.00000 -0.00002 0.00048 0.00025 -0.00005 -0.00028 0.00031 0.00017 0.00027 0.00048 0.00034 0.00045 0.00037 0.00023 0.00034 0.00008 0.00009 0.00004 -0.00009 -0.00007 -0.00013 -0.00004 -0.00003 -0.00008 -0.00018 -0.00020 -0.00015 -0.00011 -0.00013 -0.00008 -0.00008 -0.00011 -0.00005 0.00030 0.00016 0.00025 0.00044 0.00031 0.00040 0.00036 0.00023 0.00032 0.00095 0.00119 0.00089 0.00112 0.00089 0.00113 -0.00045 -0.00045 -0.00041 -0.00041 -0.00041 -0.00037 -0.00040 -0.00040 -0.00035 -0.00025 -0.00025 -0.00024 -0.00005 -0.00004 -0.00003 -0.00011 -0.00011 -0.00010 -0.00008 -0.00009 -0.00010 -0.00008 -0.00009 -0.00010 -0.00014 -0.00015 -0.00016 0.00001 -0.00002 -0.00002 -0.00006 -0.00010 -0.00003 0.00004 0.00003 0.00004 -0.00027 0.00007 0.00002 -0.00003 0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00002 -0.00008 0.00000 -0.00002 -0.00002 -0.00002 -0.00003 -0.00004 -0.00004 -0.00003 -0.00002 0.00013 -0.00002 -0.00009 0.00022 -0.00021 0.00011 -0.00013 -0.00006 0.00008 0.00016 -0.00004 0.00000 -0.00010 -0.00017 0.00014 -0.00008 -0.00005 0.00011 0.00013 -0.00002 -0.00010 0.00000 0.00017 -0.00011 0.00005 -0.00001 -0.00010 -0.00004 0.00006 0.00005 -0.00006 -0.00006 0.00004 0.00003 0.00003 -0.00005 0.00000 0.00000 -0.00001 0.00011 -0.00010 0.00000 0.00003 0.00005 -0.00002 -0.00003 -0.00003 -0.00001 0.00001 -0.00001 0.00004 -0.00002 0.00000 -0.00003 0.00072 0.00056 -0.00029 -0.00045 0.00048 0.00044 0.00059 0.00065 0.00061 0.00077 0.00060 0.00056 0.00071 -0.00088 -0.00080 -0.00088 -0.00109 -0.00101 -0.00109 -0.00111 -0.00103 -0.00111 0.00004 -0.00003 0.00010 0.00001 -0.00005 0.00008 0.00011 0.00005 0.00017 -0.00012 -0.00030 -0.00021 -0.00011 -0.00029 -0.00020 -0.00013 -0.00031 -0.00022 0.00227 0.00244 0.00238 0.00255 0.00220 0.00237 -0.00092 -0.00096 -0.00093 -0.00090 -0.00094 -0.00092 -0.00084 -0.00088 -0.00086 -0.00018 -0.00016 -0.00016 0.00007 0.00008 0.00009 -0.00004 -0.00002 -0.00001 -0.00044 -0.00046 -0.00047 -0.00038 -0.00040 -0.00042 -0.00040 -0.00042 -0.00043 2.39756 2.62335 1.92380 1.92832 2.97504 2.93345 2.92638 2.10349 2.93113 2.91321 2.10166 2.92361 2.09235 2.09337 2.91722 2.08839 2.09482 2.08986 2.08609 2.09329 2.91882 2.09316 2.09841 2.08863 2.08913 2.09221 2.09053 2.09080 2.08964 2.12906 2.07028 2.08361 1.97598 1.93887 1.83248 1.95704 1.87322 1.87793 1.96909 1.94788 1.85456 1.91335 1.88561 1.88985 1.99034 1.91139 1.90360 1.91678 1.88795 1.84823 1.97297 1.89521 1.89542 1.90608 1.91622 1.87535 1.94082 1.94123 1.94019 1.88170 1.88467 1.87235 1.95832 1.92242 1.91021 1.90208 1.91055 1.85751 2.11140 2.14943 2.02235 1.93633 1.93779 1.94419 1.87620 1.88053 1.88613 1.93495 1.93721 1.94740 1.87588 1.88285 1.88281 3.13483 -0.00466 0.01688 -3.12261 -1.05051 1.11298 -3.11360 3.01246 -1.10724 0.94936 0.98747 -3.13222 -1.07562 3.02288 -1.10472 0.91052 -1.04966 1.10593 3.12116 1.00902 -3.11857 -1.10334 1.22156 -2.96417 -0.87896 -1.00897 1.08848 -3.10949 -3.06486 -0.96740 1.11781 -2.87487 1.29033 -0.74385 1.22593 -0.89206 -2.92624 -0.83004 -2.94803 1.30098 -1.39083 1.74861 0.80376 -2.33999 2.85708 -0.28667 -3.01540 1.14551 -0.89091 1.11512 -1.00715 -3.04358 -0.89436 -3.01663 1.23013 3.12626 -1.07169 1.03133 -1.04508 1.04015 -3.14002 1.00694 3.09217 -1.08799 -1.02999 1.05355 -3.12907 1.10388 -3.09577 -0.99520 3.12890 -1.07075 1.02982 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000009 0.008292 0.001416 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.601925e-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 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 9 9 29 30 4 5 7 12 6 9 13 8 14 15 10 16 17 18 19 20 11 21 22 23 24 25 26 27 28 1.2687 1.3882 1.018 1.0205 1.5744 1.5523 1.5486 1.1131 1.5511 1.5417 1.1121 1.5471 1.1072 1.1078 1.5437 1.1051 1.1085 1.1059 1.1039 1.1078 1.5446 1.1077 1.1104 1.1053 1.1055 1.1072 1.1063 1.1064 1.1058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A53 A54 9 9 29 4 4 4 5 5 7 3 3 3 6 6 9 3 3 3 8 8 14 4 4 4 10 10 16 3 3 3 18 18 19 5 5 5 11 11 21 1 1 2 6 6 6 23 23 24 8 8 8 26 26 27 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 29 30 30 5 7 12 7 12 12 6 9 13 9 13 13 8 14 15 14 15 15 10 16 17 16 17 17 18 19 20 19 20 20 11 21 22 21 22 22 2 4 4 23 24 25 24 25 25 26 27 28 27 28 28 121.9787 118.6191 119.3874 113.2023 111.1007 104.9868 112.1376 107.331 107.5928 112.8112 111.6073 106.2584 109.6325 108.0476 108.2723 114.0427 109.5171 109.0617 109.8155 108.173 105.9015 113.0426 108.5781 108.6058 109.2076 109.792 107.4554 111.203 111.2212 111.1622 107.8167 107.9872 107.2751 112.2019 110.1445 109.4498 108.9814 109.466 106.4279 120.9684 123.1591 115.8723 110.9418 111.0245 111.3948 107.5 107.7481 108.068 110.864 110.9944 111.5751 107.4807 107.8789 107.8787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 29 29 30 30 5 5 5 7 7 7 12 12 12 4 4 4 7 7 7 12 12 12 4 4 4 5 5 5 12 12 12 3 3 3 9 9 9 13 13 13 3 3 6 6 13 13 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 5 5 5 21 21 21 22 22 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 1 4 1 4 6 9 13 6 9 13 6 9 13 8 14 15 8 14 15 8 14 15 18 19 20 18 19 20 18 19 20 10 16 17 10 16 17 10 16 17 1 2 1 2 1 2 11 21 22 11 21 22 11 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 179.5708 -0.2993 0.984 -178.8861 -60.217 63.744 -178.43 172.5638 -63.4752 54.3507 56.5439 -179.4951 -61.6692 173.2486 -63.2501 52.2191 -60.0786 63.4228 178.892 57.8764 -178.6223 -63.1531 69.9884 -169.833 -50.3665 -57.8103 62.3684 -178.1651 -175.6095 -55.4308 64.0356 -164.7109 73.9477 -42.6073 70.247 -51.0945 -167.6495 -47.5503 -168.8918 74.5532 -79.8188 100.0482 45.9153 -134.2177 163.5724 -16.5606 -172.7169 65.688 -50.992 63.9434 -57.6517 -174.3317 -51.1946 -172.7897 70.5304 179.1321 -61.3938 59.0999 -59.8826 59.5915 -179.9149 57.6956 177.1697 -62.3367 -58.9891 60.39 -179.2552 63.2694 -177.3515 -56.9967 179.2953 -61.3256 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.1024 AuxInfo=1/0/N:11,10,7,8,6,5,3,4,9,2,1/CRV:9.3,11.1/rA:30O1NCCCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s5;s1s2s4;s6;s8;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.253607 0.000000 3.202678 3.415598 0.000000 2.444055 2.482808 1.554722 0.000000 3.031158 4.062558 1.540185 2.566156 0.000000 2.916165 3.643056 2.563121 1.541446 3.144720 0.000000 3.943341 3.403286 1.533700 2.532047 2.536725 3.897313 0.000000 4.530963 5.489078 2.552630 3.910461 1.533674 4.364996 3.184539 0.000000 1.219515 1.400223 2.530343 1.525882 2.955122 2.495882 3.104646 4.467846 0.000000 3.511551 3.890984 3.911905 2.544131 4.601288 1.525462 5.035735 5.882828 3.090795 0.000000 5.074803 6.421627 3.907740 5.075444 2.530348 5.351184 4.543015 1.527272 5.346036 6.830594 0.000000 4.145049 4.360225 1.120070 2.162207 2.172359 2.689147 2.161358 2.666993 3.469744 4.045656 4.118853 0.000000 3.307192 2.557747 2.172660 1.118347 3.507588 2.164109 2.657240 4.709928 2.181443 2.681661 6.003537 2.517996 0.000000 2.637104 3.696245 2.186685 2.943635 1.108305 3.746836 2.703769 2.180351 2.760353 5.054693 2.762202 3.091504 3.877205 0.000000 2.785134 4.310622 2.182608 2.662207 1.109415 2.692702 3.478277 2.175958 2.995964 4.112700 2.755215 2.632160 3.733173 1.749663 0.000000 2.585142 3.990888 2.896613 2.178532 2.894006 1.112460 4.331560 4.109481 2.656106 2.169716 4.811589 3.152572 3.083965 3.419679 2.105619 0.000000 3.916756 4.552811 2.686574 2.178059 3.344892 1.107045 4.065734 4.243493 3.449139 2.168974 5.315896 2.337851 2.583740 4.191265 2.948526 1.773758 0.000000 3.570901 2.851083 2.192665 2.830229 2.813668 4.306798 1.095880 3.640624 2.823808 5.331628 4.772326 3.094562 3.032701 2.528557 3.731245 4.621043 4.714470 0.000000 4.788184 4.435098 2.178920 3.494937 2.776603 4.716333 1.097342 2.860877 4.091991 5.970505 4.197454 2.503780 3.674738 2.984081 3.839806 5.053582 4.721450 1.759029 0.000000 4.548757 3.538840 2.192088 2.776082 3.500708 4.137761 1.093830 4.137071 3.510786 5.057888 5.563559 2.508409 2.434835 3.742831 4.335387 4.804153 4.234318 1.772153 1.764039 0.000000 5.055950 5.630873 2.793055 4.299234 2.177080 5.039739 2.855716 1.107763 4.833669 6.527026 2.166973 2.935029 4.927872 2.550275 3.095125 4.949338 4.923012 3.300525 2.194887 3.780720 0.000000 5.132180 6.051263 2.785654 4.104283 2.177189 4.300612 3.601020 1.107485 4.968877 5.814555 2.167126 2.436292 4.808056 3.097815 2.546286 4.138566 3.902605 4.298128 3.272054 4.369221 1.768582 0.000000 4.268805 4.934152 4.720352 3.500099 5.244138 2.173692 5.969264 6.418514 4.054172 1.096662 7.250589 4.711213 3.708494 5.775751 4.584349 2.504938 2.503062 6.321906 6.838625 6.028262 7.171327 6.236085 0.000000 3.048004 3.419154 4.311208 2.820341 4.872768 2.181301 5.305107 6.289414 2.786323 1.097917 7.132631 4.692883 3.018286 5.094695 4.382288 2.527571 3.092311 5.378198 6.307485 5.380107 6.914183 6.396269 1.762911 0.000000 4.234733 4.049417 4.179075 2.820954 5.162117 2.187737 5.091849 6.389390 3.545736 1.094863 7.494597 4.199085 2.499938 5.647201 4.854809 3.098357 2.548020 5.457154 6.048515 4.876787 6.905098 6.260304 1.766492 1.770733 0.000000 4.900300 6.240686 4.234125 5.314942 2.796579 5.764523 4.661291 2.182839 5.286924 7.185507 1.096394 4.690499 6.262317 2.572990 3.108629 5.186248 5.916903 4.637990 4.348953 5.740857 2.537338 3.091077 7.684366 7.331933 7.875958 0.000000 4.982847 6.624903 4.231481 5.162011 2.799418 5.135979 5.152029 2.183226 5.414142 6.550382 1.096295 4.398014 6.171459 3.118273 2.568107 4.425144 5.104403 5.393743 4.979328 6.144862 3.091242 2.536524 6.825738 6.850884 7.321939 1.763706 0.000000 6.160474 7.419256 4.723623 6.005235 3.489516 6.267038 5.230280 2.178860 6.378632 7.768430 1.095154 4.770414 6.868355 3.773762 3.767911 5.773748 6.101144 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3.583228 1.107174 7.554415 4.183730 2.525127 5.536948 4.891972 3.105642 2.558987 5.624918 6.095179 4.932818 7.075648 6.487137 1.787040 1.790889 0.000000 5.018075 6.497611 4.308470 5.356558 2.821535 5.677343 4.814700 2.196974 5.458228 7.134418 1.106281 4.777775 6.321673 2.653916 3.040207 5.069304 5.749284 4.711730 4.637675 5.914862 2.544879 3.107884 7.565847 7.341306 7.842751 0.000000 5.443159 6.981251 4.243299 5.254480 2.834641 5.173777 5.159586 2.198731 5.767164 6.641107 1.106417 4.338458 6.193005 3.237005 2.532471 4.586033 4.951472 5.404026 4.990078 6.163203 3.101858 2.542865 6.876219 7.074846 7.340361 1.784198 0.000000 6.392622 7.598553 4.793895 6.116034 3.533436 6.406903 5.218865 2.205591 6.584059 7.937625 1.105801 4.897542 6.938451 3.849419 3.754995 5.979122 6.178246 5.409588 4.712263 6.252020 2.514782 2.536481 8.323811 8.351535 8.513871 1.788237 1.788345 0.000000 3.235059 1.018045 3.527166 2.652363 4.638914 3.927521 3.240575 5.860844 2.111996 4.123212 7.099147 4.243156 2.262897 4.450006 5.162342 4.496791 4.677776 3.001793 4.298220 2.838036 5.790119 6.242959 5.223624 3.818864 3.991285 7.056795 7.456366 7.977945 0.000000 2.537192 1.020457 4.298392 3.422415 4.912792 4.483375 4.139439 6.208863 2.079802 4.654628 7.172612 5.248420 3.541280 4.342461 5.377316 4.663720 5.449077 3.495751 5.164056 4.128704 6.137881 6.846849 5.657237 4.007036 4.868802 6.865709 7.532923 8.113683 1.759920 0.000000 1.3873950 0.6073234 0.5471389 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 147 147 147 147 147 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 5460 NPrTT= 26853 LenC2= 5221 LenP2D= 17802. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 2.32D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 146 146 146 146 146 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -483.326009539219 -483.347325140719 -0.021315601500 -483.578701679670 -0.231376538951 -482.729313951700 0.849387727970 -483.604961156166 -0.875647204466 -483.695158455648 -0.090197299482 -483.695780894544 -0.000622438896 -483.695921720689 -0.000140826145 -483.695928233467 -0.000006512778 -483.695912598309 0.000015635158 -483.695912659458 -0.000000061150 -483.695912733977 -0.000000074518 -483.695912820406 -0.000000086429 -483.695912829619 -0.000000009213 -483.695912829805 -0.000000000186 -483.695912829818 -0.000000000013 -483.695912829814 0.000000000004 -483.695912830 17 4.815944334323e+02 -2.466843440795e+03 8.310387527216e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531849. IVT= 86098 IEndB= 86098 NGot= 939524096 MDV= 878646148 LenX= 878646148 LenY= 878623803 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.17410873e-01 7.36022627e-01 1.06783447e+00 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 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017713329 -0.032757620 -0.058600247 -0.004641369 -0.005283076 0.004043788 0.001873044 0.000954223 0.002375978 0.000905624 -0.005317199 0.008506152 -0.000043263 -0.004424173 -0.001419264 -0.005127069 -0.004810492 -0.002801773 -0.007433210 0.001750520 0.001732323 -0.000654173 0.001597657 0.001038994 0.026325346 0.038509452 0.045033832 0.003841422 -0.004876131 -0.003674251 -0.004956472 -0.000678156 -0.000714651 0.001816984 0.002013659 -0.004577837 -0.001932912 -0.000259261 -0.005035563 -0.000927222 0.001241590 0.001606674 -0.002738674 0.000355193 0.001932014 0.002850272 0.002345297 0.002681629 -0.000281311 0.001139840 0.001746690 0.002451063 0.002752814 -0.005771233 -0.004537768 0.001459795 0.002302653 0.005226296 0.001732837 0.006734908 -0.000780060 0.000384228 -0.000292546 0.000964414 -0.001219924 0.000794669 0.001329112 -0.005879112 -0.000098998 0.001835936 0.002451080 -0.004010004 0.002449659 0.003091700 0.006751304 0.000711377 0.004851920 -0.004191235 0.002711643 -0.005636850 -0.001804481 -0.007197052 -0.000905097 0.001453345 0.002472069 0.003727196 0.016484233 0.001199626 0.001688092 -0.012227101 0.058600247 0.010741780 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -483.703369763093 -483.703450288277 -0.000080525184 -483.703450285071 0.000000003206 -483.703477792315 -0.000027507244 -483.703476090953 0.000001701362 -483.703478139609 -0.000002048657 -483.703478152223 -0.000000012614 -483.703478156574 -0.000000004351 -483.703478156728 -0.000000000154 -483.703478156747 -0.000000000019 -483.703478156757 -0.000000000010 -483.703478157 11 4.811030249765e+02 -2.448964945906e+03 8.224284839461e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531849. IVT= 86098 IEndB= 86098 NGot= 939524096 MDV= 878646148 LenX= 878646148 LenY= 878623803 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.725697 -14.019700 -9.996739 -9.908475 -9.904173 -9.887966 -9.882808 -9.881681 -9.878118 -9.875557 -9.873503 -0.937793 -0.822405 -0.742618 -0.699469 -0.670404 -0.621286 -0.602221 -0.556521 -0.533133 -0.512179 -0.501733 -0.468346 -0.434559 -0.410840 -0.400535 -0.379388 -0.367949 -0.366887 -0.349470 -0.344210 -0.335529 -0.329496 -0.325034 -0.314384 -0.299732 -0.291841 -0.287494 -0.284149 -0.271203 -0.263229 -0.259644 -0.224934 -0.194122 -0.020371 0.051278 0.090705 0.091317 0.099338 0.105021 0.107901 0.118943 0.129450 0.136409 0.142548 0.150065 0.154355 0.158330 0.161843 0.170584 0.175757 0.183577 0.184015 0.193274 0.196355 0.201519 0.210872 0.218630 0.225867 0.228918 0.243435 0.244393 0.258070 0.270143 0.283217 0.286171 0.290117 0.295962 0.312984 0.330227 0.333970 0.342953 0.361844 0.375570 0.392222 0.393834 0.402399 0.418051 0.427018 0.445712 0.460222 0.479235 0.481166 0.490065 0.504767 0.524265 0.536796 0.546224 0.570445 0.573152 0.587950 0.661329 0.693094 0.724187 0.759070 0.814814 0.822645 0.860641 0.889227 0.894649 0.906695 0.923770 0.959511 0.982756 1.008150 1.027338 1.043553 1.056050 1.077441 1.083832 1.099029 1.104398 1.108617 1.118149 1.136966 1.144320 1.165284 1.193535 1.233470 1.246999 1.268644 1.295908 1.330036 1.379636 1.410821 1.532841 1.759224 22.428826 22.538681 22.564570 22.603203 22.654390 22.658110 22.679915 22.689835 22.701127 31.460600 41.584148 29.117408 22.045753 15.958083 15.957271 15.959352 15.958038 15.958716 15.956640 15.957330 15.957420 15.957637 2.478076 2.138898 1.348917 1.354946 1.360606 1.467470 1.369581 1.508965 1.389062 1.456201 1.267669 1.386814 1.144128 0.987817 0.948855 0.969543 1.451401 1.100441 1.176179 1.183837 1.468718 1.595195 1.148872 1.180778 1.186508 1.208975 1.160408 1.188811 1.150781 1.305369 1.356832 2.013214 2.313997 2.126372 1.283954 1.045668 1.206851 1.045916 1.161018 1.107036 1.063288 1.037319 1.166067 1.088411 1.139218 1.076789 1.015502 1.132984 1.292744 1.060653 1.295315 1.061598 1.047834 1.035493 1.238990 1.291026 1.382272 1.529999 1.189319 1.485055 1.237224 1.265750 1.343273 1.278162 1.393336 1.356614 1.417671 1.503966 1.520928 1.925734 1.487478 1.611479 1.814078 1.753862 2.076416 2.097762 2.395401 1.745068 2.476866 2.396083 2.298499 2.750927 2.143957 2.446574 2.689986 1.958488 1.935003 2.002734 2.000864 1.952134 1.892062 1.894630 2.123919 2.389704 2.832778 2.656738 2.885760 3.088150 2.987885 3.157590 3.084271 3.023247 2.942777 2.896125 2.951480 2.874122 2.683912 2.761917 2.634099 2.682540 2.785528 2.670517 2.690275 2.654069 2.682097 2.646021 2.649904 2.665019 2.773070 2.627183 2.694185 2.816906 2.972039 2.839826 3.227762 5.169486 57.412773 57.404191 57.411275 57.405948 57.390293 57.397042 57.386596 57.385398 57.375820 80.073674 105.842960 4.811030249765D+02 PT1658.700S Thu Jan 4 07:04:18 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O N C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.226054 -0.633509 -0.030274 -0.148257 -0.377883 -0.415406 -0.778360 -0.377914 0.192232 -0.723021 -0.711482 0.192160 0.190829 0.209382 0.215044 0.230768 0.199058 0.233019 0.225441 0.208298 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104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13251 0.85919 0.97153 0.85637 1.09521 1.21469 1.06990 0.39972 0.42899 0.23849 1.15916 0.83124 0.82707 0.73377 1.12241 1.02108 0.99000 0.45525 0.27642 0.20188 1.17438 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0.48849 0.18543 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O N C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.266598 -0.618272 -0.030061 -0.133580 -0.389145 -0.425916 -0.770007 -0.373030 0.197367 -0.714462 -0.702745 0.191250 0.183162 0.233345 0.203425 0.243375 0.194986 0.231169 0.230942 0.194900 0.205563 0.187056 0.218022 0.234963 0.199520 0.215988 0.209839 0.212442 0.310426 0.326079 0.00000 3.63835163e-01 6.97237830e-01 1.22748609e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9248 1.7722 3.1200 3.7054 -67.1073 -63.6278 -75.7311 5.7601 2.9073 -0.4493 1.7147 5.1943 -6.9090 5.7601 2.9073 -0.4493 27.9111 13.8614 8.3416 25.7984 18.6479 0.5947 3.6179 3.6570 -6.9627 -0.3824 -2062.7225 -684.9757 -470.3564 25.9078 -38.7768 39.6950 -18.5557 -7.5654 -8.2114 -418.9690 -414.9461 -184.8320 -9.3103 -19.6499 8.6073 0 -483.7034782 2.761E-9 1.238E-5 1.2748657,3.8618249,-5.1366906,4.2824729,2.1614764,-0.334026 C01 [X(C9H19N1O1)] 0.3638352 0.6972378 1.2274861 @ 0.000002016 -0.000013442 0.000023812 -0.000008581 0.000003892 0.000020598 0.000005559 -0.000008987 -0.000015901 0.000015904 0.000035414 -0.000049319 -0.000003437 0.000023338 0.000017568 0.000011943 0.000020730 -0.000001641 0.000012497 0.000008142 0.000001543 -0.000003747 -0.000004999 -0.000003206 -0.000041171 -0.000025265 0.000004945 0.000007134 0.000004274 0.000007831 -0.000001560 0.000004902 -0.000003481 -0.000009739 -0.000003958 0.000001220 0.000006924 -0.000004991 0.000021141 0.000007638 -0.000008845 -0.000002906 0.000000118 -0.000002227 -0.000010358 -0.000000874 -0.000013761 0.000002052 -0.000004572 0.000004445 -0.000006137 -0.000003550 -0.000000945 0.000011575 0.000003570 0.000003239 -0.000003835 -0.000013775 -0.000001128 -0.000017412 0.000002110 -0.000005261 -0.000000789 -0.000001571 0.000003049 -0.000005165 0.000004261 0.000004494 0.000004345 -0.000002828 -0.000009271 0.000007581 -0.000006414 -0.000006030 -0.000008369 -0.000001959 -0.000003649 0.000005725 -0.000001961 0.000009605 -0.000004114 0.000005589 -0.000005449 -0.000008161 0.000020850 0.000007709 -0.000012629 -0.000000375 -0.000015027 0.000023487 138.1024 AuxInfo=1/0/N:11,10,7,8,6,5,3,4,9,2,1/CRV:9.3,11.1/rA:30O1NCCCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s5;s1s2s4;s6;s8;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000230535 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C9H19NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 138.1024 0 1 AuxInfo=1/0/N:11,10,7,8,6,5,3,4,9,2,1/CRV:9.3,11.1/rA:30O1NCCCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s5;s1s2s4;s6;s8;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4235.inp" -scrdir="/scratch/" chk=000230535-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000230535 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 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000157 0.000031 0.029249 0.009417 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.343694e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 661.7299554396 148 340 148 44 44 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.1024 AuxInfo=1/0/N:11,10,7,8,6,5,3,4,9,2,1/CRV:9.3,11.1/rA:30O1NCCCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s5;s1s2s4;s6;s8;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.312887 0.000000 3.263098 3.432022 0.000000 2.475167 2.484358 1.574379 0.000000 3.223389 4.249446 1.552332 2.610390 0.000000 2.950156 3.655310 2.603449 1.551066 3.134073 0.000000 3.931392 3.374508 1.548552 2.575284 2.572830 3.962107 0.000000 4.686640 5.574194 2.600030 4.000889 1.547096 4.518305 3.111865 0.000000 1.268733 1.388224 2.577460 1.541742 3.140658 2.527783 3.095174 4.603949 0.000000 3.578733 3.927767 3.968661 2.581336 4.638698 1.543720 5.125796 6.055014 3.143064 0.000000 5.331610 6.658687 3.963834 5.164322 2.566153 5.409215 4.576023 1.544573 5.577248 6.925241 0.000000 4.219589 4.312038 1.113105 2.150355 2.162914 2.752170 2.163098 2.801789 3.492548 4.087322 4.188450 0.000000 3.327772 2.525417 2.166992 1.112113 3.529531 2.170578 2.720018 4.759749 2.165394 2.712493 6.058872 2.435342 0.000000 2.604364 3.874801 2.187276 2.878896 1.107239 3.538282 2.843612 2.186522 2.819747 4.906572 2.846395 3.084664 3.863761 0.000000 3.311486 4.707017 2.181756 2.785115 1.107757 2.709707 3.520669 2.165562 3.418220 4.209459 2.719949 2.502716 3.784534 1.767828 0.000000 2.591254 3.992972 2.946274 2.172397 2.907402 1.105116 4.368462 4.315841 2.675313 2.174137 4.923480 3.269579 3.072675 3.139102 2.239019 0.000000 3.944286 4.553174 2.700257 2.175281 3.241320 1.108541 4.134846 4.364248 3.473145 2.184223 5.275581 2.395513 2.586388 3.940185 2.723229 1.784682 0.000000 3.527396 2.946704 2.204508 2.917333 2.823061 4.373913 1.105919 3.450450 2.850118 5.463992 4.728759 3.097021 3.196943 2.646388 3.828833 4.615592 4.774421 0.000000 4.860105 4.452744 2.203227 3.537907 2.858431 4.779997 1.103921 2.803454 4.142061 6.045504 4.280808 2.482940 3.692685 3.257284 3.863125 5.128414 4.766171 1.785719 0.000000 4.427172 3.301749 2.205387 2.759592 3.538699 4.189445 1.107765 4.133958 3.359784 5.108096 5.633608 2.540475 2.438968 3.842372 4.365628 4.821380 4.345826 1.790762 1.781034 0.000000 4.998509 5.570386 2.904483 4.383572 2.191061 5.201214 2.824925 1.107660 4.825530 6.695870 2.173838 3.237977 5.022544 2.513022 3.087422 5.092992 5.139641 3.014426 2.266852 3.860515 0.000000 5.395586 6.098391 2.781437 4.229532 2.184188 4.618775 3.359895 1.110441 5.142403 6.139409 2.182185 2.525397 4.832562 3.099416 2.566650 4.584963 4.204846 3.990526 2.910786 4.212154 1.776427 0.000000 4.345129 4.985743 4.779178 3.539862 5.256148 2.196443 6.063020 6.606152 4.119808 1.105266 7.319847 4.773404 3.744241 5.577108 4.625446 2.524745 2.521482 6.441400 6.917138 6.102876 7.365399 6.628526 0.000000 3.118356 3.467867 4.377148 2.860289 4.967906 2.197691 5.382373 6.476211 2.839409 1.105534 7.294121 4.738086 3.047289 4.992548 4.622712 2.524254 3.108934 5.505385 6.390099 5.376300 7.035665 6.727137 1.782888 0.000000 4.302192 4.069071 4.212392 2.848733 5.178987 2.203608 5.182013 6.520165 3.583228 1.107174 7.554416 4.183730 2.525127 5.536949 4.891973 3.105642 2.558987 5.624919 6.095180 4.932818 7.075649 6.487137 1.787039 1.790889 0.000000 5.018075 6.497611 4.308469 5.356557 2.821535 5.677343 4.814699 2.196974 5.458227 7.134417 1.106281 4.777774 6.321673 2.653915 3.040206 5.069304 5.749283 4.711730 4.637674 5.914862 2.544880 3.107884 7.565846 7.341305 7.842751 0.000000 5.443159 6.981251 4.243299 5.254480 2.834641 5.173777 5.159586 2.198731 5.767164 6.641107 1.106418 4.338458 6.193006 3.237005 2.532471 4.586033 4.951472 5.404026 4.990078 6.163204 3.101859 2.542866 6.876219 7.074846 7.340361 1.784198 0.000000 6.392622 7.598554 4.793894 6.116035 3.533436 6.406904 5.218865 2.205590 6.584059 7.937625 1.105801 4.897542 6.938452 3.849418 3.754995 5.979122 6.178246 5.409588 4.712263 6.252020 2.514782 2.536481 8.323810 8.351535 8.513871 1.788237 1.788345 0.000000 3.235059 1.018044 3.527166 2.652363 4.638914 3.927521 3.240575 5.860844 2.111997 4.123212 7.099147 4.243155 2.262896 4.450006 5.162342 4.496791 4.677776 3.001792 4.298220 2.838035 5.790119 6.242958 5.223623 3.818864 3.991285 7.056794 7.456366 7.977945 0.000000 2.537192 1.020457 4.298392 3.422415 4.912792 4.483375 4.139439 6.208863 2.079802 4.654629 7.172612 5.248419 3.541280 4.342461 5.377316 4.663720 5.449077 3.495751 5.164056 4.128703 6.137881 6.846848 5.657237 4.007036 4.868803 6.865709 7.532923 8.113683 1.759920 0.000000 C9H19NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.1024 AuxInfo=1/0/N:11,10,7,8,6,5,3,4,9,2,1/CRV:9.3,11.1/rA:30O1NCCCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s5;s1s2s4;s6;s8;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3873951 0.6073234 0.5471388 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= 5460 NPrTT= 26853 LenC2= 5221 LenP2D= 17802. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 2.32D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 146 146 146 146 146 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -483.342445660909 -483.303972522400 0.038473138509 -483.548784374380 -0.244811851981 -483.496808643075 0.051975731305 -483.662473706592 -0.165665063516 -483.702575592267 -0.040101885676 -483.703247887428 -0.000672295161 -483.703454110656 -0.000206223228 -483.703473353505 -0.000019242849 -483.703474272696 -0.000000919191 -483.703477579417 -0.000003306720 -483.703477743726 -0.000000164310 -483.703477722962 0.000000020765 -483.703477751427 -0.000000028465 -483.703477755025 -0.000000003598 -483.703477755131 -0.000000000106 -483.703477755145 -0.000000000014 -483.703477755154 -0.000000000009 -483.703477755 18 4.811030307897e+02 -2.448964946729e+03 8.224284827446e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532101. IVT= 86350 IEndB= 86350 NGot= 939524096 MDV= 878645896 LenX= 878645896 LenY= 878623551 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62454436. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 4.92D-15 1.08D-09 XBig12= 1.04D+02 3.61D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 4.92D-15 1.08D-09 XBig12= 1.14D+01 9.47D-01. 90 vectors produced by pass 2 Test12= 4.92D-15 1.08D-09 XBig12= 3.17D-02 2.78D-02. 90 vectors produced by pass 3 Test12= 4.92D-15 1.08D-09 XBig12= 1.03D-05 2.80D-04. 36 vectors produced by pass 4 Test12= 4.92D-15 1.08D-09 XBig12= 5.12D-10 2.05D-06. 3 vectors produced by pass 5 Test12= 4.92D-15 1.08D-09 XBig12= 1.35D-14 8.25D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 399 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 117.380 -4.328 105.585 -1.718 3.087 97.564 160.608 -15.238 169.467 -7.304 12.054 179.973 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1220.100S Thu Jan 4 07:09:30 2018 -18.72570 -14.01970 -9.99674 -9.90847 -9.90417 -9.88797 -9.88281 -9.88168 -9.87812 -9.87556 -9.87350 -0.93779 -0.82240 -0.74262 -0.69947 -0.67040 -0.62129 -0.60222 -0.55652 -0.53313 -0.51218 -0.50173 -0.46835 -0.43456 -0.41084 -0.40054 -0.37939 -0.36795 -0.36689 -0.34947 -0.34421 -0.33553 -0.32950 -0.32504 -0.31438 -0.29973 -0.29184 -0.28749 -0.28415 -0.27120 -0.26323 -0.25964 -0.22493 -0.19412 -0.02037 0.05128 0.09071 0.09132 0.09934 0.10502 0.10790 0.11894 0.12945 0.13641 0.14255 0.15007 0.15436 0.15833 0.16185 0.17059 0.17576 0.18358 0.18402 0.19327 0.19635 0.20152 0.21087 0.21863 0.22587 0.22892 0.24343 0.24440 0.25807 0.27014 0.28322 0.28617 0.29012 0.29596 0.31299 0.33023 0.33397 0.34295 0.36185 0.37557 0.39222 0.39383 0.40240 0.41805 0.42702 0.44571 0.46022 0.47925 0.48117 0.49006 0.50477 0.52427 0.53680 0.54622 0.57045 0.57315 0.58795 0.66133 0.69310 0.72418 0.75907 0.81482 0.82264 0.86065 0.88923 0.89465 0.90669 0.92377 0.95951 0.98276 1.00815 1.02734 1.04356 1.05605 1.07744 1.08383 1.09903 1.10440 1.10862 1.11815 1.13697 1.14432 1.16528 1.19354 1.23347 1.24701 1.26864 1.29591 1.33004 1.37964 1.41082 1.53284 1.75922 22.42883 22.53868 22.56457 22.60320 22.65439 22.65811 22.67992 22.68983 22.70113 31.46060 41.58415 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O N C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.266616 -0.618273 -0.030003 -0.133489 -0.389219 -0.425991 -0.769995 -0.373042 0.197350 -0.714422 -0.702733 0.191237 0.183138 0.233339 0.203443 0.243388 0.194993 0.231170 0.230940 0.194898 0.205572 0.187064 0.218017 0.234958 0.199506 0.215987 0.209838 0.212441 0.310424 0.326078 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N C C C C C C C C C -0.266616 0.018229 0.161234 0.049649 0.047563 0.012390 -0.112986 0.019594 0.197350 -0.061940 -0.064467 0.00000 4.09354267e-01 -6.95877047e-01 -1.21383773e+00 1.17379712e+02 -4.32815949e+00 1.05585432e+02 -1.71788862e+00 3.08698671e+00 9.75641701e+01 -14.4202 -2.2973 -0.0007 -0.0006 -0.0004 5.8636 25.9229 59.3696 71.9674 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.0761 59.3096 71.8950 88.1262 97.7275 115.4083 175.6503 190.4184 219.2138 234.7899 242.1518 280.1306 293.5048 314.6555 377.6091 433.5970 447.1345 487.6776 500.9464 587.7697 632.7120 707.7378 736.9040 757.5853 804.9671 843.3160 871.6648 904.8931 921.7375 963.3990 993.7602 1026.3975 1038.2959 1050.4914 1063.6435 1084.4179 1103.1467 1123.2103 1158.4655 1170.0351 1218.3205 1247.1575 1258.8494 1274.3179 1277.2051 1293.2827 1305.7110 1328.9315 1339.6190 1354.9457 1384.9521 1388.0262 1390.3837 1392.4254 1458.9707 1462.9229 1473.8361 1476.7324 1477.8287 1478.7146 1483.0326 1484.4645 1487.4467 1588.3659 1632.5635 2937.0459 2950.3003 2960.9879 2969.8859 2972.1672 2972.8620 2981.6692 2985.1308 3010.4614 3044.2026 3047.2971 3057.5675 3069.8537 3070.9248 3072.2829 3077.2060 3080.1595 3511.3381 3670.6731 3.6768 2.0197 2.7435 2.4030 2.5497 3.2469 2.9624 1.7932 1.7530 1.1557 1.1151 2.0043 3.1825 2.4444 2.9928 2.5486 2.3292 2.5216 1.2516 1.6562 2.0427 2.4651 1.1268 2.5099 1.9310 1.3878 1.4796 1.7901 1.9635 1.8142 1.3355 2.1212 1.7922 2.1534 1.8115 2.2113 2.3290 1.9446 2.3438 2.2447 1.3678 1.4137 1.3025 1.2674 1.4778 1.1348 1.4273 1.4130 1.4036 1.5419 1.6543 1.2091 1.2176 1.3426 1.0777 1.0748 1.0662 1.0479 1.0493 1.0503 1.0508 1.0514 1.0733 1.5323 2.9732 1.0821 1.0835 1.0601 1.0380 1.0364 1.0363 1.0606 1.0629 1.0972 1.1014 1.0983 1.0979 1.0996 1.1006 1.0990 1.1007 1.0984 1.0446 1.1040 0.0014 0.0042 0.0084 0.0110 0.0143 0.0255 0.0538 0.0383 0.0496 0.0375 0.0385 0.0927 0.1615 0.1426 0.2514 0.2823 0.2744 0.3533 0.1851 0.3371 0.4818 0.7275 0.3605 0.8487 0.7372 0.5815 0.6624 0.8636 0.9829 0.9921 0.7771 1.3166 1.1384 1.4001 1.2075 1.5321 1.6699 1.4455 1.8533 1.8106 1.1961 1.2956 1.2161 1.2126 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