Gaussian 09 GINC-KIMIK2066 CBGUSER 000137927 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 108.0963 0 1 AuxInfo=1/0/N:9,5,6,8,4,3,2,7,1/E:(2,3)/CRV:4.3,8.3/rA:25CCCCCCC3C3CHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s1;s4;s3s7;s7;s2;s2;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32680.inp" -scrdir="/scratch/" chk=000137927.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000137927 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 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 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 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 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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 2 3 5 6 4 10 11 8 12 13 7 14 15 16 17 18 19 20 21 8 9 22 23 24 25 1.5434 1.5477 1.5389 1.5424 1.5334 1.099 1.0973 1.5023 1.0972 1.0978 1.5076 1.0969 1.097 1.0958 1.0959 1.0958 1.0959 1.0944 1.0962 1.3438 1.5 1.0869 1.0948 1.0948 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 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 2 2 2 3 3 5 1 1 1 4 4 10 1 1 1 8 8 12 2 2 2 7 7 14 1 1 1 16 16 17 1 1 1 19 19 20 4 4 8 3 3 7 7 7 7 23 23 24 1 1 1 1 1 1 2 2 2 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 8 8 8 9 9 9 9 9 9 3 5 6 5 6 6 4 10 11 10 11 11 8 12 13 12 13 13 7 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 8 9 9 7 22 22 23 24 25 24 25 25 108.9961 109.3563 110.6604 109.2806 110.4511 108.0722 113.0672 109.1321 110.6861 108.3785 109.1554 106.1633 114.1627 109.6136 110.2564 108.7957 107.2845 106.4179 113.8364 108.2094 109.5619 109.6667 108.6355 106.6913 111.1472 111.139 111.2821 107.8341 107.6073 107.6579 110.917 112.4765 110.907 107.6039 107.5509 107.1601 122.0096 116.0927 121.8973 123.8001 116.3831 119.8166 110.3183 110.2386 112.1797 108.5394 107.7275 107.7147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 5 5 5 6 6 6 2 2 2 5 5 5 6 6 6 2 2 2 3 3 3 6 6 6 2 2 2 3 3 3 5 5 5 1 1 1 10 10 10 11 11 11 1 1 12 12 13 13 2 2 14 14 15 15 4 4 9 9 4 4 4 8 8 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 4 10 11 4 10 11 4 10 11 8 12 13 8 12 13 8 12 13 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 7 14 15 7 14 15 7 14 15 7 22 7 22 7 22 8 9 8 9 8 9 3 22 3 22 23 24 25 23 24 25 56.6505 -64.0441 179.4721 176.0614 55.3668 -61.117 -65.0004 174.305 57.8212 -43.2979 -165.6254 77.5448 -162.7558 74.9167 -41.9132 78.48 -43.8475 -160.6774 61.2694 -178.6228 -58.6474 -179.4954 -59.3876 60.5877 -59.2617 60.8461 -179.1786 -57.0232 63.5421 -176.4679 -177.8134 -57.2481 62.7419 62.6895 -176.7452 -56.7553 -41.2723 -163.4582 80.5801 79.8497 -42.3362 -158.2979 -164.9402 72.8739 -43.0878 15.9475 -164.2404 138.7213 -41.4666 -106.5332 73.2789 11.7365 -168.5036 133.1153 -47.1247 -110.6272 69.1328 0.9879 -178.818 -178.7581 1.4359 60.8131 -59.0468 -179.0815 -119.4267 120.7134 0.6788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 150 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 25 25 25 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= 3741 NPrTT= 18382 LenC2= 3668 LenP2D= 13269. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.67D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00216 0.00247 0.00262 0.00565 0.00683 0.01142 0.01228 0.01670 0.02928 0.03376 0.04046 0.04461 0.04813 0.04886 0.05344 0.05379 0.05434 0.05440 0.05511 0.05726 0.06862 0.07059 0.07157 0.08016 0.08403 0.09551 0.09784 0.09811 0.11965 0.13332 0.15574 0.15803 0.15984 0.16000 0.16000 0.16000 0.16000 0.16017 0.16040 0.16291 0.16509 0.19019 0.23169 0.24962 0.27093 0.27533 0.28343 0.28563 0.29211 0.31248 0.32285 0.33387 0.33804 0.33945 0.33976 0.34020 0.34063 0.34085 0.34121 0.34140 0.34146 0.34163 0.34203 0.34244 0.34298 0.34555 0.35000 0.35737 0.55919 RFO step: Lambda=-4.57134080D-08. 1 2 0.00047572 0.00000029 0.00000046 0.00000037 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 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 2.94155 2.94482 2.92587 2.93345 2.91983 2.09619 2.09498 2.87186 2.09807 2.10197 2.87910 2.09709 2.10011 2.09163 2.09199 2.09165 2.09196 2.08746 2.09134 2.57420 2.86620 2.07936 2.09506 2.09560 2.08674 1.88676 1.91099 1.92944 1.91351 1.91897 1.90410 1.96875 1.88988 1.91395 1.90197 1.91954 1.86668 1.98496 1.90722 1.90607 1.91189 1.90647 1.84175 1.96930 1.91536 1.92409 1.90897 1.90315 1.83832 1.93859 1.93777 1.93898 1.88069 1.88278 1.88259 1.93540 1.94934 1.92826 1.88860 1.88166 1.87816 2.11473 2.03168 2.13670 2.17233 2.03578 2.07505 1.93967 1.93986 1.95296 1.85773 1.88603 1.88377 1.04342 -1.06296 -3.09397 3.12717 1.02079 -1.01022 -1.05778 3.11903 1.08801 -0.75847 -2.90071 1.37590 -2.84062 1.30032 -0.70625 1.34928 -0.79297 -2.79954 1.13532 -3.05550 -0.96048 -3.08067 -0.98830 1.10671 -0.97833 1.11404 -3.07413 -0.95475 1.15327 -3.03999 -3.03659 -0.92857 1.16135 1.14760 -3.02756 -0.93764 -0.79757 -2.93116 1.33486 1.30189 -0.83170 -2.84886 -2.94025 1.20935 -0.80781 0.26996 -2.87901 2.40964 -0.73933 -1.86419 1.27003 0.26178 -2.89221 2.39896 -0.75503 -1.88238 1.24682 -0.00062 -3.13468 -3.12906 0.02007 1.07241 -0.99317 -3.10060 -2.08175 2.13585 0.02843 -0.00007 -0.00003 0.00001 0.00001 0.00004 0.00001 0.00001 0.00003 0.00001 0.00000 -0.00003 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00006 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 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 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -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 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00007 -0.00001 0.00005 -0.00002 0.00004 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00003 -0.00005 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00004 0.00005 -0.00001 -0.00002 -0.00002 0.00000 0.00009 0.00002 -0.00012 0.00005 -0.00003 0.00000 -0.00002 0.00005 -0.00001 0.00008 -0.00006 -0.00004 -0.00001 -0.00007 0.00014 -0.00002 -0.00004 0.00001 0.00004 -0.00007 -0.00008 0.00005 0.00000 0.00005 0.00003 -0.00001 0.00003 0.00000 -0.00002 -0.00002 0.00004 0.00003 0.00003 -0.00007 0.00000 -0.00003 -0.00001 -0.00001 0.00003 0.00000 -0.00007 0.00007 -0.00001 0.00003 0.00002 0.00008 -0.00006 -0.00005 -0.00009 -0.00021 -0.00018 0.00003 -0.00009 -0.00006 -0.00004 -0.00016 -0.00013 0.00004 0.00013 0.00008 -0.00006 0.00003 -0.00002 -0.00007 0.00002 -0.00003 -0.00069 -0.00068 -0.00070 -0.00054 -0.00053 -0.00055 -0.00055 -0.00054 -0.00055 -0.00055 -0.00059 -0.00059 -0.00056 -0.00061 -0.00061 -0.00060 -0.00065 -0.00065 0.00012 0.00008 0.00010 0.00023 0.00019 0.00021 0.00019 0.00015 0.00017 -0.00009 -0.00016 -0.00020 -0.00027 -0.00022 -0.00029 -0.00010 0.00004 -0.00012 0.00002 -0.00003 0.00011 0.00009 0.00016 -0.00006 0.00001 0.00018 0.00007 0.00011 0.00032 0.00021 0.00025 -0.00016 -0.00013 0.00001 0.00003 0.00013 0.00001 0.00003 0.00009 0.00005 0.00000 -0.00011 0.00006 0.00000 0.00001 0.00002 0.00002 0.00002 0.00004 0.00002 -0.00012 -0.00005 0.00002 0.00003 -0.00002 0.00004 0.00002 0.00005 -0.00006 0.00005 -0.00014 0.00008 -0.00003 0.00009 -0.00005 -0.00004 0.00000 0.00005 -0.00001 -0.00004 0.00011 -0.00004 -0.00004 0.00001 -0.00006 -0.00001 0.00011 -0.00017 0.00009 0.00005 -0.00005 0.00002 -0.00003 0.00002 0.00001 0.00003 0.00000 -0.00005 0.00005 0.00000 0.00003 -0.00002 0.00002 -0.00005 0.00004 0.00001 -0.00003 0.00002 -0.00002 -0.00008 -0.00006 0.00004 0.00004 0.00009 0.00009 0.00010 0.00002 0.00018 0.00020 0.00012 0.00028 0.00029 0.00021 0.00011 0.00019 0.00013 0.00001 0.00009 0.00004 -0.00004 0.00005 -0.00001 0.00045 0.00046 0.00049 0.00054 0.00054 0.00058 0.00045 0.00045 0.00049 0.00008 0.00004 0.00001 0.00018 0.00014 0.00011 0.00015 0.00011 0.00008 -0.00014 0.00013 0.00001 -0.00007 0.00020 0.00008 -0.00005 0.00022 0.00010 -0.00027 -0.00018 -0.00036 -0.00026 -0.00038 -0.00029 0.00001 0.00025 -0.00017 0.00008 -0.00015 0.00009 0.00019 0.00009 -0.00007 -0.00017 0.00129 0.00130 0.00128 0.00153 0.00155 0.00153 -0.00023 -0.00013 0.00005 0.00002 0.00017 0.00001 0.00002 0.00008 0.00003 -0.00002 -0.00008 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00006 0.00001 -0.00009 0.00001 0.00002 0.00001 -0.00005 0.00004 0.00011 0.00006 -0.00018 0.00010 -0.00017 0.00008 -0.00005 0.00015 -0.00006 0.00003 -0.00006 0.00000 -0.00002 -0.00012 0.00025 -0.00006 -0.00008 0.00003 -0.00002 -0.00008 0.00003 -0.00012 0.00009 0.00010 -0.00002 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00004 -0.00002 0.00008 -0.00007 0.00003 -0.00006 0.00001 -0.00007 0.00006 0.00001 -0.00010 0.00009 -0.00003 -0.00005 -0.00004 0.00012 -0.00002 0.00004 0.00000 -0.00011 -0.00016 0.00022 0.00011 0.00005 0.00024 0.00013 0.00008 0.00015 0.00032 0.00022 -0.00005 0.00012 0.00002 -0.00011 0.00007 -0.00004 -0.00024 -0.00022 -0.00020 0.00000 0.00001 0.00003 -0.00010 -0.00008 -0.00006 -0.00047 -0.00055 -0.00058 -0.00039 -0.00047 -0.00050 -0.00045 -0.00054 -0.00057 -0.00002 0.00021 0.00011 0.00016 0.00038 0.00029 0.00014 0.00037 0.00027 -0.00036 -0.00033 -0.00056 -0.00054 -0.00061 -0.00058 -0.00009 0.00030 -0.00029 0.00009 -0.00018 0.00020 0.00028 0.00025 -0.00013 -0.00015 0.00147 0.00137 0.00139 0.00186 0.00176 0.00177 2.94132 2.94469 2.92593 2.93347 2.91999 2.09620 2.09501 2.87194 2.09810 2.10195 2.87902 2.09710 2.10010 2.09164 2.09200 2.09167 2.09197 2.08752 2.09135 2.57411 2.86621 2.07938 2.09507 2.09556 2.08678 1.88688 1.91105 1.92926 1.91360 1.91880 1.90419 1.96870 1.89002 1.91389 1.90200 1.91947 1.86669 1.98495 1.90711 1.90632 1.91183 1.90639 1.84177 1.96928 1.91528 1.92412 1.90885 1.90325 1.83843 1.93856 1.93778 1.93898 1.88071 1.88276 1.88260 1.93544 1.94932 1.92834 1.88853 1.88169 1.87810 2.11474 2.03161 2.13676 2.17234 2.03568 2.07514 1.93964 1.93981 1.95291 1.85784 1.88601 1.88381 1.04342 -1.06307 -3.09413 3.12739 1.02090 -1.01017 -1.05754 3.11916 1.08809 -0.75832 -2.90039 1.37612 -2.84067 1.30044 -0.70623 1.34917 -0.79290 -2.79958 1.13508 -3.05572 -0.96069 -3.08067 -0.98829 1.10674 -0.97842 1.11396 -3.07419 -0.95522 1.15272 -3.04057 -3.03698 -0.92904 1.16085 1.14715 -3.02809 -0.93820 -0.79759 -2.93095 1.33498 1.30205 -0.83132 -2.84857 -2.94010 1.20972 -0.80754 0.26960 -2.87934 2.40908 -0.73987 -1.86480 1.26945 0.26169 -2.89191 2.39866 -0.75494 -1.88256 1.24702 -0.00034 -3.13443 -3.12919 0.01991 1.07387 -0.99180 -3.09921 -2.07990 2.13762 0.03020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000012 0.002751 0.000476 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.024668e-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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 2 3 5 6 4 10 11 8 12 13 7 14 15 16 17 18 19 20 21 8 9 22 23 24 25 1.5566 1.5583 1.5483 1.5523 1.5451 1.1093 1.1086 1.5197 1.1102 1.1123 1.5236 1.1097 1.1113 1.1068 1.107 1.1069 1.107 1.1046 1.1067 1.3622 1.5167 1.1004 1.1087 1.1089 1.1043 -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 = -0.0001|-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 2 2 2 3 3 5 1 1 1 4 4 10 1 1 1 8 8 12 2 2 2 7 7 14 1 1 1 16 16 17 1 1 1 19 19 20 4 4 8 3 3 7 7 7 7 23 23 24 1 1 1 1 1 1 2 2 2 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 8 8 8 9 9 9 9 9 9 3 5 6 5 6 6 4 10 11 10 11 11 8 12 13 12 13 13 7 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 8 9 9 7 22 22 23 24 25 24 25 25 108.1036 109.4915 110.5488 109.6358 109.9486 109.0971 112.8013 108.2819 109.6614 108.9746 109.9813 106.9531 113.7301 109.2758 109.2097 109.5434 109.2326 105.5243 112.8324 109.7422 110.2422 109.376 109.0426 105.3282 111.0729 111.0259 111.0953 107.7558 107.8751 107.8643 110.8904 111.6889 110.4813 108.209 107.811 107.6106 121.1652 116.4069 122.4239 124.4654 116.6415 118.8918 111.1347 111.1458 111.8961 106.4398 108.0615 107.9322 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 5 5 5 6 6 6 2 2 2 5 5 5 6 6 6 2 2 2 3 3 3 6 6 6 2 2 2 3 3 3 5 5 5 1 1 1 10 10 10 11 11 11 1 1 12 12 13 13 2 2 14 14 15 15 4 4 9 9 4 4 4 8 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 4 10 11 4 10 11 4 10 11 8 12 13 8 12 13 8 12 13 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 7 14 15 7 14 15 7 14 15 7 22 7 22 7 22 8 9 8 9 8 9 3 22 3 22 23 24 25 23 24 59.7838 -60.9029 -177.2713 179.1736 58.4869 -57.8815 -60.6062 178.707 62.3386 -43.457 -166.1987 78.8333 -162.7556 74.5027 -40.4653 77.3078 -45.4339 -160.4019 65.049 -175.0673 -55.0317 -176.5094 -56.6256 63.41 -56.0539 63.8299 -176.1345 -54.7032 66.0776 -174.1787 -173.9838 -53.2031 66.5406 65.7529 -173.4664 -53.7226 -45.6974 -167.9432 76.4821 74.5927 -47.653 -163.2277 -168.4638 69.2905 -46.2842 15.4674 -164.9551 138.0621 -42.3604 -106.8103 72.7672 14.9989 -165.7114 137.45 -43.2603 -107.8524 71.4374 -0.0354 -179.604 -179.2817 1.1497 61.4445 -56.9045 -177.6511 -119.2755 122.3755 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 108.0963 AuxInfo=1/0/N:9,5,6,8,4,3,2,7,1/E:(2,3)/CRV:4.3,8.3/rA:25CCCCCCC3C3CHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s1;s4;s3s7;s7;s2;s2;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.543373 0.000000 1.547683 2.516416 0.000000 2.566650 1.533366 2.978836 0.000000 1.538864 2.514852 2.517192 3.902549 0.000000 1.542383 2.537861 2.538193 3.095069 2.493922 0.000000 2.919309 2.548025 2.511708 1.507582 4.365104 3.454931 0.000000 2.560411 2.863390 1.502307 2.495224 3.863233 3.236419 1.343765 0.000000 4.406716 3.905472 3.897801 2.551906 5.864747 4.758193 1.500048 2.487176 0.000000 2.168303 1.098972 2.772143 2.149783 2.701484 3.483440 2.945860 3.153985 4.228824 0.000000 2.186900 1.097295 3.482500 2.158580 2.771388 2.772211 3.464100 3.906531 4.701761 1.755899 0.000000 2.177002 3.459572 1.097242 3.892541 2.876320 2.651220 3.293435 2.126752 4.547022 3.814205 4.316479 0.000000 2.185630 2.906474 1.097800 3.547628 2.622530 3.470279 3.106075 2.107634 4.419908 2.732733 3.883480 1.757845 0.000000 3.477573 2.146090 3.851949 1.096937 4.640136 4.135273 2.142239 3.267617 2.724351 2.346695 2.554346 4.844573 4.211208 0.000000 2.980132 2.163549 3.605247 1.096972 4.345774 2.949503 2.129100 3.133731 2.870090 3.034641 2.385111 4.338013 4.366033 1.760066 0.000000 2.187626 2.777731 3.484819 4.231272 1.095836 2.735624 4.991529 4.709570 6.463763 3.057570 2.582950 3.853637 3.670908 4.891041 4.505647 0.000000 2.187565 3.481674 2.763465 4.736536 1.095892 2.748619 4.970634 4.233539 6.452574 3.715122 3.786472 2.694248 2.877331 5.569724 5.113307 1.771279 0.000000 2.189302 2.758464 2.775358 4.177751 1.095816 3.466888 4.593696 4.069877 6.063276 2.485156 3.114430 3.297267 2.435345 4.728976 4.833817 1.768659 1.769275 0.000000 2.187919 2.768677 3.498645 3.445110 2.761700 1.095937 4.172163 4.184438 5.424622 3.750840 2.550534 3.698119 4.326421 4.360972 3.107188 2.548521 3.132671 3.768082 0.000000 2.206201 2.843144 2.792236 2.814509 3.472981 1.094406 2.974181 2.962104 4.058816 3.860531 3.175985 2.908901 3.851196 3.885153 2.441204 3.768244 3.751188 4.347684 1.767565 0.000000 2.187953 3.496687 2.813095 4.103087 2.712715 1.096150 4.217986 3.705118 5.492661 4.325150 3.768827 2.486532 3.700582 5.164501 3.988704 3.038247 2.509079 3.737713 1.768373 1.762712 0.000000 3.527948 3.944034 2.211179 3.483377 4.719235 4.088743 2.106974 1.086857 2.697273 4.149129 4.993104 2.445656 2.608119 4.159200 4.061623 5.642487 4.923426 4.873758 5.104258 3.731647 4.364937 0.000000 4.959817 4.175274 4.523621 2.828386 6.323349 5.506949 2.142270 3.196255 1.094828 4.282125 4.915781 5.311478 4.854650 2.560194 3.294276 6.880156 7.022656 6.372400 6.083928 4.908432 6.324106 3.440496 0.000000 4.796645 4.282972 4.517140 2.814017 6.314086 4.825686 2.141271 3.202482 1.094831 4.806862 4.902038 5.075435 5.204164 3.021617 2.700512 6.793736 6.895374 6.659641 5.373163 3.962277 5.582767 3.464251 1.777510 0.000000 4.951422 4.705812 4.128593 3.499476 6.377699 5.292936 2.165653 2.626637 1.095214 4.972130 5.595619 4.598883 4.591888 3.753992 3.842030 7.096025 6.830060 6.552018 6.091079 4.575338 5.863895 2.371183 1.768715 1.768574 0.000000 3.0410834 1.1181444 1.0201622 -9.87489 -9.87476 -9.86928 -9.86781 -0.76245 -0.71055 -0.66469 -0.63783 -0.60847 -0.57296 -0.55093 -0.49181 -0.43206 -0.41231 -0.39975 -0.39028 -0.38007 -0.36627 -0.35880 -0.33961 -0.33486 -0.32566 -0.31907 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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 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 -9.89957 -9.88836 -9.88219 -9.87893 -9.87815 -9.87489 -9.87476 -9.86928 -9.86781 -0.76245 -0.71055 -0.66469 -0.63783 -0.60847 -0.57296 -0.55093 -0.49181 -0.43206 -0.41231 -0.39975 -0.39028 -0.38007 -0.36627 -0.35880 -0.33961 -0.33486 -0.32566 -0.31907 -0.30372 -0.29981 -0.29422 -0.26669 -0.25618 -0.25122 -0.19089 0.00811 0.08389 0.09540 0.11191 0.12670 0.12813 0.13756 0.14247 0.14781 0.15197 0.15715 0.16669 0.17137 0.17694 0.18547 0.19049 0.19806 0.20349 0.20655 0.22242 0.22345 0.23015 0.24969 0.25597 0.26284 0.27013 0.28360 0.30005 0.30832 0.32410 0.33183 0.35033 0.35819 0.36722 0.37867 0.39441 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4.991354 5.178169 5.317671 2.995409 2.769570 6.883772 6.991167 6.745154 5.361385 3.991696 5.677407 3.522915 1.776169 0.000000 5.002850 4.730769 4.181484 3.535210 6.442578 5.313224 2.183812 2.662047 1.104254 4.949408 5.652678 4.668269 4.681693 3.778695 3.897455 7.168031 6.888286 6.627492 6.073151 4.550184 5.936195 2.394416 1.790986 1.789749 0.000000 3.0069753 1.0994957 1.0042006 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= 121 121 121 121 121 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 3741 NPrTT= 18382 LenC2= 3665 LenP2D= 13222. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.77D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 121 121 121 121 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -351.760470971640 -351.847988545559 -0.087517573919 -352.039132018537 -0.191143472978 -352.039985578326 -0.000853559789 -352.041666320657 -0.001680742330 -352.041789850188 -0.000123529531 -352.041800682226 -0.000010832038 -352.041740368610 0.000060313616 -352.041740591697 -0.000000223087 -352.041740595463 -0.000000003766 -352.041740620916 -0.000000025453 -352.041740623082 -0.000000002167 -352.041740623177 -0.000000000095 -352.041740623175 0.000000000002 -352.041740623 14 3.504640122574e+02 -1.768057245901e+03 5.895287346236e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29233429. IVT= 64716 IEndB= 64716 NGot= 402653184 MDV= 374437213 LenX= 374437213 LenY= 374421888 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.54625873e-03 1.06704098e-01 -1.57348660e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 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 0.004545802 -0.000295773 -0.000271132 -0.002298089 -0.002134411 -0.001241447 -0.001155606 0.001898029 0.000728731 0.003961442 -0.000997195 0.000284936 -0.000953286 0.000047544 -0.000791864 -0.002357932 0.000047957 0.000233058 -0.006503171 0.005631548 -0.001074484 0.006933711 -0.005416041 0.001366076 -0.000357358 -0.003007955 -0.000556644 0.001168380 -0.002540979 -0.006546921 0.005079668 0.005062721 0.002110074 0.004642403 -0.005738040 0.003536579 0.005575942 -0.002433881 -0.007907149 -0.006122764 0.005416480 -0.002559276 -0.001965021 0.005246676 0.007369173 0.003824943 0.005785079 0.001821478 0.003596611 -0.005494900 0.002715870 -0.000538644 -0.000664320 -0.007161246 0.003384450 0.006256232 0.000988248 -0.006876128 -0.000358798 0.002253790 0.003882782 -0.005277616 0.001981337 -0.005275026 -0.006964305 0.000796186 -0.005767378 0.005740329 -0.004356728 -0.004464538 0.005817494 0.005759668 -0.001961190 -0.005625875 0.000521689 0.007907149 0.004078244 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -352.045268585445 -352.045277830108 -0.000009244663 -352.045277825117 0.000000004991 -352.045277841370 -0.000000016253 -352.045277842615 -0.000000001245 -352.045277843143 -0.000000000528 -352.045277843151 -0.000000000008 -352.045277843 7 3.500073833120e+02 -1.759988615841e+03 5.857708967868e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29232570. IVT= 64716 IEndB= 64716 NGot= 402653184 MDV= 374437213 LenX= 374437213 LenY= 374421888 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= 7503 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 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 -9.903003 -9.894782 -9.887397 -9.884806 -9.882468 -9.881295 -9.881176 -9.874376 -9.871577 -0.757150 -0.705635 -0.659113 -0.633763 -0.606240 -0.572012 -0.548384 -0.487407 -0.430771 -0.410299 -0.395265 -0.386263 -0.378457 -0.364047 -0.355048 -0.338094 -0.333923 -0.323118 -0.318363 -0.305049 -0.301222 -0.292894 -0.266477 -0.257141 -0.250079 -0.191246 0.001785 0.081266 0.092611 0.109415 0.123109 0.126733 0.133275 0.138824 0.144520 0.149242 0.153551 0.160798 0.166692 0.173276 0.181001 0.186222 0.194621 0.197271 0.200389 0.214670 0.217982 0.224732 0.244034 0.251374 0.253776 0.267615 0.277653 0.297590 0.306855 0.319152 0.332872 0.350473 0.355673 0.365767 0.370883 0.386743 0.395406 0.415703 0.420620 0.434106 0.458130 0.476852 0.487131 0.499731 0.519265 0.528215 0.548782 0.563337 0.583157 0.639032 0.658751 0.714832 0.726553 0.834875 0.853545 0.898276 0.953003 0.958873 0.972691 1.001924 1.012095 1.027223 1.066972 1.073289 1.081373 1.105943 1.122187 1.133470 1.157901 1.170028 1.190232 1.247528 1.255855 1.272824 1.291205 1.330579 1.414906 1.478650 22.409383 22.543093 22.618038 22.639672 22.657573 22.666063 22.686506 22.698562 22.753907 15.960983 15.957262 15.957036 15.957093 15.957591 15.956240 15.956177 15.956433 15.956531 1.332491 1.429460 1.426452 1.369596 1.324752 1.470940 1.358895 1.316763 1.164762 1.033883 1.013168 1.046582 0.993423 1.012088 0.994278 1.014822 1.131895 1.117122 1.087196 1.192042 1.158273 1.235011 1.259993 1.407083 1.341786 1.155591 1.370933 1.033397 1.048298 1.005683 1.020959 1.049585 1.085712 1.204825 1.168476 1.161023 0.980904 1.188460 0.897342 1.125898 0.821781 1.158105 1.177994 1.047405 1.204934 1.195443 1.046166 1.401066 1.474098 1.198713 1.367112 1.267273 1.459735 1.276234 1.454423 1.609270 1.386867 1.492102 1.743297 1.655096 1.610101 2.122624 2.032612 1.816789 1.856504 2.580023 1.518908 1.740366 2.083026 1.716104 2.366922 2.240817 2.211334 2.048679 1.956486 2.500814 1.956143 1.995638 2.246225 2.778471 2.524067 3.015640 3.007193 3.112181 3.133200 3.025202 2.987416 3.128839 2.669236 2.580450 2.649746 2.651240 2.614535 2.621807 2.643566 2.628133 2.701006 2.746877 2.650508 2.794228 2.730719 2.653933 2.853206 2.857810 57.411696 57.407485 57.404458 57.407507 57.399267 57.396292 57.381756 57.384008 57.386686 3.500073833120D+02 PT525.200S 2017-07-11T19:23:06.000+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 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 0.369034 -0.474400 -0.458543 -0.536643 -0.765725 -0.768582 0.441696 -0.429192 -0.827727 0.211294 0.207372 0.205491 0.212745 0.209978 0.221938 0.213717 0.212663 0.213923 0.211286 0.239050 0.210003 0.214477 0.219392 0.218898 0.227854 0.00000 -9.88130 -9.88118 -9.87438 -9.87158 -0.75715 -0.70563 -0.65911 -0.63376 -0.60624 -0.57201 -0.54838 -0.48741 -0.43077 -0.41030 -0.39526 -0.38626 -0.37846 -0.36405 -0.35505 -0.33809 -0.33392 -0.32312 -0.31836 -0.30505 -0.30122 -0.29289 -0.26648 -0.25714 -0.25008 -0.19125 0.00179 0.08127 0.09261 0.10941 0.12311 0.12673 0.13328 0.13882 0.14452 0.14924 0.15355 0.16080 0.16669 0.17328 0.18100 0.18622 0.19462 0.19727 0.20039 0.21467 0.21798 0.22473 0.24403 0.25137 0.25378 0.26762 0.27765 0.29759 0.30686 0.31915 0.33287 0.35047 0.35567 0.36577 0.37088 0.38674 0.39541 0.41570 0.42062 0.43411 0.45813 0.47685 0.48713 0.49973 0.51927 0.52822 0.54878 0.56334 0.58316 0.63903 0.65875 0.71483 0.72655 0.83488 0.85354 0.89828 0.95300 0.95887 0.97269 1.00192 1.01209 1.02722 1.06697 1.07329 1.08137 1.10594 1.12219 1.13347 1.15790 1.17003 1.19023 1.24753 1.25585 1.27282 1.29120 1.33058 1.41491 1.47865 22.40938 22.54309 22.61804 22.63967 22.65757 22.66606 22.68651 22.69856 22.75391 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 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 -9.90300 -9.89478 -9.88740 -9.88481 -9.88247 -9.88130 -9.88118 -9.87438 -9.87158 -0.75715 -0.70563 -0.65911 -0.63376 -0.60624 -0.57201 -0.54838 -0.48741 -0.43077 -0.41030 -0.39526 -0.38626 -0.37846 -0.36405 -0.35505 -0.33809 -0.33392 -0.32312 -0.31836 -0.30505 -0.30122 -0.29289 -0.26648 -0.25714 -0.25008 -0.19125 0.00179 0.08127 0.09261 0.10941 0.12311 0.12673 0.13328 0.13882 0.14452 0.14924 0.15355 0.16080 0.16669 0.17328 0.18100 0.18622 0.19462 0.19727 0.20039 0.21467 0.21798 0.22473 0.24403 0.25137 0.25378 0.26762 0.27765 0.29759 0.30686 0.31915 0.33287 0.35047 0.35567 0.36577 0.37088 0.38674 0.39541 0.41570 0.42062 0.43411 0.45813 0.47685 0.48713 0.49973 0.51927 0.52822 0.54878 0.56334 0.58316 0.63903 0.65875 0.71483 0.72655 0.83488 0.85354 0.89828 0.95300 0.95887 0.97269 1.00192 1.01209 1.02722 1.06697 1.07329 1.08137 1.10594 1.12219 1.13347 1.15790 1.17003 1.19023 1.24753 1.25585 1.27282 1.29120 1.33058 1.41491 1.47865 22.40938 22.54309 22.61804 22.63967 22.65757 22.66606 22.68651 22.69856 22.75391 0.60057 0.00047 0.00012 -0.00122 -0.00113 0.00007 0.00005 -0.00088 -0.00077 -0.06560 0.05932 0.00195 -0.01794 -0.00136 -0.02158 0.00864 -0.06588 -0.04275 -0.01493 0.00660 0.02041 0.00718 -0.00719 0.00187 -0.00145 0.00346 -0.00506 -0.00011 0.00243 0.00178 -0.00115 -0.00250 -0.00253 0.00040 0.00209 -0.00717 -0.01652 -0.00209 -0.00495 -0.04579 -0.01253 0.02194 0.03746 0.02518 -0.00171 0.01110 -0.00044 0.02171 -0.00569 -0.00049 0.01659 -0.01226 -0.01129 -0.01414 0.01640 -0.00760 -0.00201 -0.00860 0.00082 0.00133 0.00251 0.00907 -0.01129 0.00542 -0.00056 -0.00238 0.00288 0.01136 -0.00525 0.00266 0.02351 0.00009 0.01912 0.04672 -0.08672 0.00659 -0.00822 0.04087 0.02355 0.01220 0.00427 -0.00798 -0.01079 -0.01646 0.00338 -0.00660 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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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|11 H 1S|2S|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 1.17440 0.81408 0.72601 0.47396 0.85512 0.85189 0.85031 -0.04468 -0.01557 -0.04957 1.17432 0.81417 0.72229 0.64511 0.86394 0.88859 0.89819 0.08591 0.16870 0.19994 1.17429 0.81415 0.72353 0.66582 0.86892 0.88443 0.91216 0.07752 0.13680 0.19578 1.17427 0.81416 0.72171 0.66648 0.87655 0.88490 0.91123 0.10317 0.16267 0.21277 1.17428 0.81424 0.72477 0.71599 0.87730 0.91462 0.90693 0.16130 0.24106 0.22713 1.17427 0.81427 0.72348 0.71218 0.92286 0.91148 0.86730 0.24500 0.24197 0.14566 1.17446 0.81410 0.75361 0.36852 0.88414 0.90477 0.76241 -0.13850 -0.14753 0.19242 1.17442 0.81410 0.74431 0.55122 0.88631 0.92538 0.77797 0.12227 0.13166 0.27574 1.17422 0.81431 0.72392 0.73715 0.87932 0.92864 0.91520 0.15528 0.26359 0.23106 0.51411 0.28031 0.51444 0.28543 0.51225 0.28502 0.51042 0.28196 0.51172 0.28324 0.51151 0.26913 0.51102 0.27723 0.51088 0.27916 0.51151 0.27773 0.51134 0.28033 0.51187 0.25200 0.51138 0.28184 0.51632 0.28026 0.50819 0.27308 0.50822 0.27485 0.51100 0.26325 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 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 0.364056 -0.461167 -0.453405 -0.527916 -0.757622 -0.758471 0.431599 -0.403390 -0.822670 0.205581 0.200136 0.202730 0.207614 0.205037 0.219357 0.211752 0.209960 0.210759 0.208333 0.236125 0.206782 0.203412 0.218728 0.216929 0.225753 0.00000 -9.62198632e-03 1.05790839e-01 -8.78464597e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0245 0.2689 -0.0223 0.2709 -56.9635 -56.1352 -58.8025 -0.6566 -0.1775 -0.0017 0.3369 1.1652 -1.5021 -0.6566 -0.1775 -0.0017 -13.1543 -5.4707 -5.7764 -2.3751 -0.7771 0.7300 -1.6840 0.5787 0.2589 0.3452 -1254.7003 -379.0942 -267.6128 7.4218 13.6784 12.2327 -2.6280 -1.5064 -0.7264 -258.4707 -253.2194 -109.2071 -3.9021 5.9434 -5.7058 0 -352.0452778 9.28E-9 2.466E-5 0.2504985,0.8662943,-1.1167928,-0.4881338,-0.1319759,-0.0012469 C01 [X(C9H16)] -0.009622 0.1057908 -0.0087846 @ -0.000047548 0.000019251 -0.000050347 0.000070568 -0.000067477 0.000002665 0.000056462 0.000038193 -0.000004324 -0.000039798 -0.000023736 0.000070004 0.000012994 -0.000002919 -0.000007550 0.000003530 0.000001752 -0.000011513 0.000056674 -0.000036090 0.000016350 -0.000072025 0.000059555 -0.000014252 -0.000012816 0.000032808 0.000018349 -0.000009853 0.000005431 -0.000009116 0.000007532 0.000009233 0.000006176 0.000001840 -0.000008554 0.000013586 -0.000015403 -0.000009884 -0.000000611 -0.000011291 0.000000101 -0.000023551 -0.000001481 0.000005591 0.000001576 0.000000482 0.000005432 -0.000003550 0.000000013 -0.000006256 -0.000002766 -0.000005839 -0.000000648 -0.000013389 0.000003721 0.000008461 -0.000000936 -0.000016405 0.000002560 0.000005196 0.000002916 -0.000007001 0.000004411 0.000000982 -0.000012185 0.000002502 -0.000002146 -0.000004649 -0.000008826 0.000015653 0.000007683 -0.000003342 0.000001239 -0.000016651 0.000013258 108.0963 AuxInfo=1/0/N:9,5,6,8,4,3,2,7,1/E:(2,3)/CRV:4.3,8.3/rA:25CCCCCCC3C3CHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s1;s4;s3s7;s7;s2;s2;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000137927 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H16)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 108.0963 0 1 AuxInfo=1/0/N:9,5,6,8,4,3,2,7,1/E:(2,3)/CRV:4.3,8.3/rA:25CCCCCCC3C3CHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s1;s4;s3s7;s7;s2;s2;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11454.inp" -scrdir="/scratch/" chk=000137927-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 000137927 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 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 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 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 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| 0.000110 0.000034 0.007935 0.001671 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.238539e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 472.1650534114 122 280 122 35 35 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 25 25 25 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 0 108.0963 AuxInfo=1/0/N:9,5,6,8,4,3,2,7,1/E:(2,3)/CRV:4.3,8.3/rA:25CCCCCCC3C3CHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s1;s4;s3s7;s7;s2;s2;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.556602 0.000000 1.558331 2.521687 0.000000 2.583506 1.545105 3.011109 0.000000 1.548306 2.535468 2.539139 3.931446 0.000000 1.552315 2.555188 2.547294 3.066053 2.525789 0.000000 2.953178 2.556461 2.551122 1.523555 4.411738 3.455035 0.000000 2.577602 2.859693 1.519721 2.514936 3.895439 3.234206 1.362209 0.000000 4.458854 3.930598 3.953620 2.584014 5.927978 4.777799 1.516728 2.524218 0.000000 2.176408 1.109256 2.737212 2.175397 2.737659 3.504723 2.919639 3.101599 4.214558 0.000000 2.193922 1.108619 3.492792 2.187933 2.753905 2.813679 3.499998 3.925070 4.758966 1.782314 0.000000 2.191652 3.478509 1.110249 3.929542 2.896008 2.665643 3.345230 2.161263 4.618749 3.796474 4.340412 0.000000 2.192322 2.913570 1.112313 3.612313 2.622071 3.484543 3.179034 2.158806 4.509914 2.692394 3.876219 1.769449 0.000000 3.528196 2.185689 3.925499 1.109733 4.711367 4.121064 2.162079 3.315909 2.730539 2.432389 2.586749 4.919418 4.332252 0.000000 2.976943 2.193312 3.620379 1.111329 4.349570 2.880549 2.158967 3.150685 2.932171 3.086657 2.449512 4.348644 4.414383 1.765952 0.000000 2.203341 2.832103 3.513919 4.270460 1.106841 2.747597 5.047170 4.749042 6.535882 3.162610 2.595193 3.867054 3.691150 4.972420 4.509715 0.000000 2.202891 3.509705 2.765878 4.769809 1.107034 2.810963 5.014434 4.254317 6.514175 3.736072 3.797249 2.689921 2.838522 5.643372 5.123894 1.788286 0.000000 2.203634 2.750312 2.822477 4.204804 1.106854 3.502250 4.645594 4.119827 6.128984 2.486751 3.043506 3.354565 2.463086 4.802912 4.841808 1.789498 1.789532 0.000000 2.204697 2.769345 3.517492 3.364786 2.826248 1.107015 4.136247 4.169520 5.397907 3.782912 2.572998 3.732208 4.352997 4.283075 2.970488 2.595037 3.252040 3.818461 0.000000 2.212992 2.872179 2.758488 2.785404 3.502127 1.104638 2.938570 2.906917 4.046829 3.871604 3.267470 2.873865 3.833440 3.861798 2.392950 3.801038 3.793976 4.375950 1.791634 0.000000 2.199239 3.519335 2.849263 4.103285 2.721007 1.106689 4.261454 3.748293 5.559609 4.347725 3.794783 2.526863 3.730050 5.179560 3.942518 2.998600 2.549372 3.770024 1.788777 1.784575 0.000000 3.561360 3.952309 2.240535 3.512019 4.768576 4.106007 2.124805 1.100351 2.725662 4.099456 5.024417 2.495443 2.668414 4.211589 4.088853 5.697195 4.957902 4.945385 5.111155 3.685029 4.433702 0.000000 5.025468 4.209839 4.595320 2.882973 6.399805 5.540291 2.177656 3.249651 1.108660 4.280743 4.973846 5.399118 4.961908 2.590509 3.385625 6.971525 7.096272 6.446199 6.067225 4.916510 6.401741 3.483817 0.000000 4.876511 4.334939 4.602177 2.849778 6.402244 4.872878 2.178013 3.266946 1.108946 4.825364 4.991354 5.178169 5.317671 2.995409 2.769569 6.883772 6.991166 6.745153 5.361384 3.991695 5.677406 3.522915 1.776168 0.000000 5.002850 4.730768 4.181484 3.535210 6.442578 5.313224 2.183812 2.662047 1.104254 4.949408 5.652679 4.668269 4.681692 3.778695 3.897455 7.168031 6.888285 6.627491 6.073151 4.550183 5.936195 2.394416 1.790986 1.789749 0.000000 C9H16 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 0 108.0963 AuxInfo=1/0/N:9,5,6,8,4,3,2,7,1/E:(2,3)/CRV:4.3,8.3/rA:25CCCCCCC3C3CHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s1;s4;s3s7;s7;s2;s2;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 3.0069754 1.0994957 1.0042006 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= 3741 NPrTT= 18382 LenC2= 3665 LenP2D= 13222. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.77D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 121 121 121 121 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -351.780176899659 -351.860429284541 -0.080252384882 -352.042499103342 -0.182069818801 -352.042894601981 -0.000395498640 -352.044965067645 -0.002070465664 -352.045230028005 -0.000264960360 -352.045238872647 -0.000008844641 -352.045273728214 -0.000034855567 -352.045273933787 -0.000000205574 -352.045273942193 -0.000000008406 -352.045273968440 -0.000000026247 -352.045273969293 -0.000000000853 -352.045273969409 -0.000000000116 -352.045273969404 0.000000000005 -352.045273969 14 3.500073779510e+02 -1.759988628663e+03 5.857709233307e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29232778. IVT= 64924 IEndB= 64924 NGot= 939524096 MDV= 911307917 LenX= 911307917 LenY= 911292592 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= 7503 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29238320. 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 3.90D-15 1.28D-09 XBig12= 1.11D+02 5.66D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 3.90D-15 1.28D-09 XBig12= 1.49D+01 1.51D+00. 75 vectors produced by pass 2 Test12= 3.90D-15 1.28D-09 XBig12= 2.54D-02 2.03D-02. 75 vectors produced by pass 3 Test12= 3.90D-15 1.28D-09 XBig12= 3.19D-06 1.60D-04. 28 vectors produced by pass 4 Test12= 3.90D-15 1.28D-09 XBig12= 1.64D-10 1.17D-06. 3 vectors produced by pass 5 Test12= 3.90D-15 1.28D-09 XBig12= 4.30D-15 5.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 331 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 108.776 -6.428 94.443 1.736 -0.602 77.211 156.728 -22.354 173.321 3.106 -3.080 126.174 (Enter /mnt/data/applications/G09/g09/l716.exe) PT759.500S 2017-07-11T19:26:57.000+02:00 -9.90300 -9.89478 -9.88740 -9.88481 -9.88247 -9.88129 -9.88117 -9.87438 -9.87158 -0.75715 -0.70563 -0.65911 -0.63376 -0.60624 -0.57201 -0.54838 -0.48741 -0.43077 -0.41030 -0.39526 -0.38626 -0.37846 -0.36405 -0.35505 -0.33809 -0.33392 -0.32312 -0.31836 -0.30505 -0.30122 -0.29289 -0.26648 -0.25714 -0.25008 -0.19124 0.00178 0.08127 0.09261 0.10941 0.12311 0.12673 0.13328 0.13882 0.14452 0.14924 0.15355 0.16080 0.16669 0.17328 0.18101 0.18622 0.19462 0.19727 0.20039 0.21467 0.21798 0.22473 0.24403 0.25137 0.25378 0.26762 0.27765 0.29759 0.30686 0.31915 0.33287 0.35047 0.35567 0.36576 0.37088 0.38674 0.39541 0.41571 0.42062 0.43410 0.45812 0.47685 0.48713 0.49973 0.51927 0.52821 0.54878 0.56333 0.58316 0.63903 0.65875 0.71483 0.72655 0.83488 0.85354 0.89828 0.95300 0.95887 0.97269 1.00192 1.01210 1.02722 1.06697 1.07329 1.08138 1.10594 1.12219 1.13347 1.15790 1.17003 1.19023 1.24753 1.25586 1.27282 1.29120 1.33058 1.41491 1.47865 22.40939 22.54309 22.61804 22.63967 22.65757 22.66606 22.68651 22.69856 22.75391 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 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 0.363921 -0.461151 -0.453342 -0.527924 -0.757582 -0.758455 0.431611 -0.403403 -0.822655 0.205584 0.200143 0.202719 0.207609 0.205036 0.219354 0.211752 0.209959 0.210754 0.208338 0.236125 0.206786 0.203424 0.218724 0.216926 0.225748 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 C C C C C C C C C 0.363921 -0.055424 -0.043015 -0.103534 -0.125117 -0.107206 0.431611 -0.199979 -0.161258 0.00000 1.10138356e-02 -1.05383304e-01 -1.13888066e-02 1.08776345e+02 -6.42825418e+00 9.44433255e+01 1.73574222e+00 -6.02484722e-01 7.72107741e+01 -12.8696 -11.0270 -0.0009 -0.0006 -0.0002 21.0341 92.5524 163.2927 196.1117 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 92.5092 163.2868 196.0984 224.7771 240.6329 255.0725 271.6738 312.9413 317.9315 391.3271 404.3709 428.3606 442.0253 525.8491 655.2529 705.3908 761.2133 802.8860 869.7169 885.6306 920.5298 937.0921 945.1571 970.7548 1001.5634 1010.0630 1043.4066 1049.5993 1073.6135 1127.3619 1156.8860 1158.1457 1196.2537 1212.7260 1269.4247 1281.5136 1314.0791 1323.0504 1340.9850 1367.8264 1374.3765 1391.9519 1393.0265 1452.0233 1453.9138 1459.0598 1460.9169 1468.9175 1472.0884 1474.6953 1479.6436 1491.8766 1695.4015 2937.4739 2946.8973 2955.1611 2961.0078 2964.7560 2970.4521 2986.7984 2994.1878 3023.8004 3026.0292 3055.5849 3059.2937 3061.5100 3074.0445 3074.2154 3088.9670 2.6971 1.1339 1.5055 1.1044 1.8477 1.6709 1.6509 2.4565 2.2831 1.9959 2.1200 2.1811 2.7241 3.7675 3.3128 3.3771 1.9342 1.2714 2.0478 1.8751 2.0627 1.3993 1.5440 1.5703 1.7095 1.3613 1.7111 1.5506 1.9118 1.6316 1.6166 1.4286 2.4936 1.6214 1.8832 1.7549 1.5183 1.4511 1.8125 1.8728 1.2075 1.2386 1.2247 1.0876 1.0693 1.0652 1.0540 1.0546 1.0705 1.0697 1.0593 1.0595 6.5020 1.0621 1.0593 1.0399 1.0374 1.0540 1.0428 1.0966 1.0925 1.0970 1.1022 1.0995 1.0992 1.0985 1.0987 1.0980 1.0905 0.0136 0.0178 0.0341 0.0329 0.0630 0.0640 0.0718 0.1417 0.1360 0.1801 0.2042 0.2358 0.3136 0.6138 0.8380 0.9901 0.6603 0.4829 0.9126 0.8665 1.0298 0.7240 0.8126 0.8719 1.0103 0.8183 1.0976 1.0065 1.2983 1.2217 1.2747 1.1289 2.1025 1.4050 1.7879 1.6980 1.5447 1.4966 1.9204 2.0644 1.3439 1.4140 1.4002 1.3510 1.3318 1.3361 1.3254 1.3408 1.3668 1.3707 1.3664 1.3894 11.0114 5.3997 5.4200 5.3507 5.3589 5.4582 5.4215 5.7640 5.7709 5.9095 5.9464 6.0483 6.0616 6.0663 6.1172 6.1140 6.1304 0.0965 1.0887 0.0466 0.0091 0.6451 1.8876 0.4752 0.1340 0.5685 1.5892 0.0773 2.6880 2.1690 0.2849 0.3014 1.1689 5.8781 10.0913 1.0070 1.2067 4.4122 1.8118 1.6804 0.9017 1.3914 3.3181 7.3990 4.5294 11.6637 1.1996 1.1782 3.7419 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