Gaussian 09 GINC-KIMIK2021 CBGUSER 000177104 EM64L-G09RevD.01 14-Sep-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 132.1177 0 1 AuxInfo=1/0/N:10,11,3,6,9,1,8,7,5,4,2/CRV:5.3,7.3,8.3,9.3,10.3,11.3/rA:27CC3CC3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;;s2s4;s4;s2;s4;s7s8;s3;s6;s1;s1;s3;s3;s5;s6;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5835.inp" -scrdir="/scratch/" chk=000177104.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000177104 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 12 12 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 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 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 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 1 1 1 1 2 2 3 3 3 4 4 4 5 6 6 6 7 7 8 8 9 10 10 10 11 11 11 2 3 12 13 5 7 10 14 15 5 6 8 16 11 17 18 9 19 9 20 21 22 23 24 25 26 27 1.4916 1.5351 1.0978 1.0978 1.3949 1.395 1.5205 1.0968 1.0969 1.3951 1.4915 1.395 1.0875 1.5265 1.0972 1.0974 1.3951 1.0868 1.395 1.0869 1.0861 1.0947 1.0946 1.0944 1.0953 1.0945 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 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 12 1 1 5 1 1 1 10 10 14 5 5 6 2 2 4 4 4 4 11 11 17 2 2 9 4 4 9 7 7 8 3 3 3 22 22 23 6 6 6 25 25 26 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 3 12 13 12 13 13 5 7 7 10 14 15 14 15 15 6 8 8 4 16 16 11 17 18 17 18 18 9 19 19 9 20 20 8 21 21 22 23 24 23 24 24 25 26 27 26 27 27 112.2438 109.6172 109.7706 109.7542 109.7527 105.4802 120.0013 119.9968 120.0019 111.951 109.943 109.9897 109.1166 108.9598 106.7343 120.0265 120.0108 119.9627 119.9938 120.0076 119.9982 112.3518 109.9573 109.9478 109.3749 109.363 105.6221 119.9993 120.7166 119.284 119.9889 120.7262 119.2849 120.0054 119.9918 120.0028 110.9602 110.9446 110.291 108.3193 108.102 108.1212 111.1986 110.1891 111.1911 108.1167 107.9128 108.1134 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 12 12 13 13 2 2 2 12 12 12 13 13 13 1 1 7 7 1 1 5 5 1 1 1 14 14 14 15 15 15 6 6 8 8 5 5 5 8 8 8 5 5 6 6 4 4 4 17 17 17 18 18 18 2 2 19 19 4 4 20 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 7 7 7 7 10 10 10 10 10 10 10 10 10 5 5 5 5 6 6 6 6 6 6 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 5 7 5 7 5 7 10 14 15 10 14 15 10 14 15 4 16 4 16 9 19 9 19 22 23 24 22 23 24 22 23 24 2 16 2 16 11 17 18 11 17 18 9 20 9 20 25 26 27 25 26 27 25 26 27 8 21 8 21 7 21 7 21 89.9935 -90.0351 -147.7688 32.2026 -32.3511 147.6203 178.5986 -59.9448 57.3088 56.4387 177.8953 -64.851 -59.0466 62.41 179.6636 179.9782 -0.2524 0.0068 179.7762 -179.9903 0.1425 -0.0189 -179.8861 -60.3053 60.1602 179.9344 177.7634 -61.7711 58.0031 61.5769 -177.9577 -58.1834 179.9414 0.172 0.0181 -179.7513 -89.9998 32.0684 147.954 89.9236 -148.0082 -32.1226 -0.0309 179.8489 -179.9543 -0.0745 -60.1453 179.9888 60.1319 177.4564 57.5905 -62.2665 62.2325 -57.6334 -177.4904 0.006 -179.9202 179.8752 -0.051 0.0189 179.945 -179.8627 0.0635 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 148 162 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 27 27 27 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= 4851 NPrTT= 24150 LenC2= 4591 LenP2D= 15811. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 8.52D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00301 0.00416 0.00489 0.00878 0.01623 0.01655 0.02104 0.02154 0.02155 0.02155 0.02156 0.02160 0.02172 0.03563 0.04154 0.04229 0.04832 0.05196 0.05521 0.05551 0.05560 0.05602 0.05628 0.08249 0.09210 0.09402 0.12201 0.12842 0.12863 0.15309 0.15994 0.15999 0.16000 0.16000 0.16001 0.16005 0.16012 0.16045 0.16404 0.21234 0.21977 0.22046 0.22254 0.23467 0.23662 0.24851 0.25029 0.28697 0.29538 0.31067 0.33318 0.33919 0.33932 0.33968 0.33981 0.34032 0.34058 0.34188 0.34213 0.34248 0.34283 0.34300 0.34579 0.34993 0.35184 0.35190 0.35285 0.37605 0.42254 0.42584 0.46254 0.46413 0.46471 0.48793 RFO step: Lambda=-1.77172122D-08. 1 2 0.00113588 0.00000085 0.00000066 0.00000006 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 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 2.87566 2.93952 2.09397 2.09422 2.68008 2.68064 2.91622 2.09350 2.09335 2.67823 2.87798 2.68143 2.07684 2.93481 2.09162 2.09231 2.67022 2.07368 2.66927 2.07387 2.07174 2.09108 2.09119 2.08893 2.08844 2.08955 2.08846 1.96537 1.92210 1.92353 1.89337 1.89217 1.86413 2.10806 2.10844 2.06625 1.96310 1.90173 1.90160 1.91921 1.92002 1.85490 2.10999 2.06688 2.10597 2.12901 2.07700 2.07715 1.96024 1.91787 1.91798 1.90158 1.89976 1.86376 2.10302 2.08573 2.09441 2.10264 2.08666 2.09385 2.09857 2.09231 2.09226 1.93863 1.93836 1.94336 1.87795 1.88144 1.88135 1.93440 1.93733 1.93464 1.88810 1.87828 1.88910 1.53912 -1.57030 -2.62834 0.54543 -0.57607 2.59769 -3.13998 -1.00725 1.00954 1.01118 -3.13928 -1.12249 -1.00699 1.12574 -3.14065 -3.10600 0.04308 0.00419 -3.12992 3.10825 -0.04285 -0.00193 3.13015 -1.04382 1.04551 -3.14090 3.11656 -1.07730 1.01948 1.07940 -3.11446 -1.01768 3.10946 -0.03962 -0.00416 3.12995 -1.62999 0.48975 2.53570 1.48300 -2.68044 -0.63449 0.00188 -3.13011 -3.11181 0.03939 -1.03754 -3.13616 1.04698 3.11661 1.01799 -1.08206 1.09036 -1.00827 -3.10831 -0.00023 3.13107 -3.13226 -0.00097 0.00026 -3.13104 3.13220 0.00090 0.00002 -0.00004 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00004 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -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 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00027 0.00004 0.00004 -0.00001 -0.00002 0.00007 0.00003 0.00003 -0.00002 0.00005 0.00002 0.00003 -0.00020 0.00002 0.00005 0.00001 0.00002 -0.00003 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00003 0.00002 0.00002 0.00008 -0.00019 -0.00018 0.00015 0.00015 -0.00001 -0.00004 0.00003 0.00001 -0.00001 0.00014 0.00014 -0.00009 -0.00012 -0.00007 0.00006 -0.00002 -0.00004 0.00001 0.00000 -0.00001 0.00015 -0.00013 -0.00016 0.00008 0.00008 -0.00002 0.00000 0.00002 -0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00003 -0.00003 -0.00011 0.00003 0.00007 0.00007 0.00012 -0.00002 0.00006 -0.00006 -0.00007 -0.00003 -0.00032 -0.00024 -0.00020 -0.00013 -0.00044 -0.00036 -0.00008 -0.00010 -0.00003 -0.00001 -0.00002 0.00004 -0.00015 -0.00017 -0.00010 0.00012 0.00006 0.00004 -0.00002 -0.00007 -0.00009 0.00000 -0.00002 -0.00046 -0.00047 -0.00046 -0.00058 -0.00058 -0.00058 -0.00037 -0.00037 -0.00037 0.00004 0.00010 -0.00001 0.00005 -0.00178 -0.00166 -0.00186 -0.00172 -0.00161 -0.00181 -0.00006 0.00001 -0.00011 -0.00005 0.00009 0.00010 0.00012 0.00010 0.00011 0.00013 0.00004 0.00004 0.00006 -0.00007 0.00002 -0.00006 0.00003 0.00010 0.00002 0.00003 -0.00005 0.00003 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00001 -0.00003 0.00004 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00006 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00003 0.00004 0.00000 -0.00001 0.00000 -0.00001 -0.00022 -0.00021 -0.00019 -0.00018 -0.00018 -0.00017 -0.00019 -0.00018 -0.00019 -0.00023 -0.00021 -0.00022 -0.00021 -0.00020 -0.00021 -0.00004 0.00004 -0.00004 0.00004 -0.00007 -0.00003 -0.00006 -0.00003 -0.00045 -0.00046 -0.00047 -0.00047 -0.00048 -0.00049 -0.00046 -0.00047 -0.00047 0.00006 -0.00002 0.00004 -0.00004 -0.00006 -0.00006 -0.00005 -0.00005 -0.00004 -0.00004 0.00006 -0.00002 0.00005 -0.00003 0.00014 0.00014 0.00012 0.00014 0.00014 0.00011 0.00012 0.00012 0.00010 0.00016 -0.00005 0.00013 -0.00008 -0.00016 0.00005 -0.00008 0.00013 0.00012 -0.00026 0.00004 0.00003 0.00001 -0.00003 0.00011 0.00003 0.00003 -0.00003 0.00007 0.00003 0.00002 -0.00021 0.00002 0.00005 0.00002 0.00001 -0.00004 0.00002 0.00000 0.00001 0.00001 0.00001 0.00003 0.00003 0.00003 0.00005 -0.00015 -0.00017 0.00017 0.00014 -0.00003 -0.00004 0.00002 0.00002 0.00005 0.00014 0.00012 -0.00010 -0.00014 -0.00007 0.00008 -0.00002 -0.00007 0.00000 -0.00002 0.00002 0.00014 -0.00013 -0.00017 0.00009 0.00008 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00004 -0.00004 -0.00009 0.00003 0.00008 0.00007 0.00009 0.00002 0.00006 -0.00006 -0.00007 -0.00004 -0.00053 -0.00045 -0.00039 -0.00031 -0.00062 -0.00054 -0.00028 -0.00028 -0.00022 -0.00024 -0.00024 -0.00018 -0.00036 -0.00036 -0.00031 0.00008 0.00010 0.00000 0.00002 -0.00014 -0.00012 -0.00006 -0.00004 -0.00091 -0.00093 -0.00093 -0.00105 -0.00107 -0.00106 -0.00082 -0.00084 -0.00084 0.00009 0.00008 0.00003 0.00001 -0.00184 -0.00172 -0.00192 -0.00177 -0.00165 -0.00185 0.00000 -0.00001 -0.00007 -0.00008 0.00023 0.00024 0.00023 0.00024 0.00025 0.00024 0.00016 0.00017 0.00016 0.00009 -0.00003 0.00007 -0.00005 -0.00006 0.00007 -0.00005 0.00008 2.87578 2.93925 2.09400 2.09425 2.68009 2.68061 2.91632 2.09353 2.09338 2.67820 2.87805 2.68146 2.07686 2.93460 2.09165 2.09236 2.67024 2.07369 2.66923 2.07389 2.07174 2.09109 2.09121 2.08894 2.08847 2.08958 2.08849 1.96543 1.92195 1.92336 1.89354 1.89230 1.86410 2.10802 2.10846 2.06627 1.96315 1.90186 1.90172 1.91911 1.91988 1.85483 2.11008 2.06686 2.10590 2.12901 2.07699 2.07717 1.96038 1.91775 1.91781 1.90167 1.89984 1.86375 2.10300 2.08573 2.09441 2.10265 2.08664 2.09386 2.09857 2.09230 2.09227 1.93859 1.93832 1.94327 1.87798 1.88152 1.88142 1.93449 1.93735 1.93470 1.88803 1.87821 1.88906 1.53859 -1.57075 -2.62873 0.54512 -0.57669 2.59715 -3.14026 -1.00753 1.00932 1.01094 -3.13951 -1.12266 -1.00735 1.12538 -3.14096 -3.10592 0.04318 0.00419 -3.12990 3.10811 -0.04298 -0.00199 3.13011 -1.04473 1.04458 3.14136 3.11551 -1.07837 1.01842 1.07858 -3.11530 -1.01852 3.10956 -0.03954 -0.00413 3.12996 -1.63183 0.48803 2.53379 1.48123 -2.68209 -0.63634 0.00187 -3.13012 -3.11188 0.03931 -1.03731 -3.13592 1.04721 3.11685 1.01824 -1.08182 1.09052 -1.00810 -3.10815 -0.00014 3.13104 -3.13219 -0.00102 0.00020 -3.13097 3.13215 0.00098 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000007 0.003955 0.001136 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.793836e-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 1 1 1 1 2 2 3 3 3 4 4 4 5 6 6 6 7 7 8 8 9 10 10 10 11 11 11 2 3 12 13 5 7 10 14 15 5 6 8 16 11 17 18 9 19 9 20 21 22 23 24 25 26 27 1.5217 1.5555 1.1081 1.1082 1.4182 1.4185 1.5432 1.1078 1.1078 1.4173 1.523 1.419 1.099 1.553 1.1068 1.1072 1.413 1.0973 1.4125 1.0974 1.0963 1.1066 1.1066 1.1054 1.1052 1.1057 1.1052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 12 1 1 5 1 1 1 10 10 14 5 5 6 2 2 4 4 4 4 11 11 17 2 2 9 4 4 9 7 7 8 3 3 3 22 22 23 6 6 6 25 25 26 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 3 12 13 12 13 13 5 7 7 10 14 15 14 15 15 6 8 8 4 16 16 11 17 18 17 18 18 9 19 19 9 20 20 8 21 21 22 23 24 23 24 24 25 26 27 26 27 27 112.6077 110.1283 110.2104 108.4824 108.4132 106.8066 120.783 120.8046 118.3875 112.4774 108.9609 108.9536 109.9625 110.0089 106.278 120.8938 118.4234 120.6632 121.9832 119.0034 119.012 112.3135 109.8861 109.8921 108.9526 108.8481 106.7858 120.4939 119.5033 120.0006 120.4722 119.5568 119.9687 120.2393 119.8804 119.8777 111.0752 111.0596 111.3465 107.5988 107.7985 107.7934 110.8331 111.0006 110.8467 108.18 107.6175 108.2376 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 12 12 13 13 2 2 2 12 12 12 13 13 13 1 1 7 7 1 1 5 5 1 1 1 14 14 14 15 15 15 6 6 8 8 5 5 5 8 8 8 5 5 6 6 4 4 4 17 17 17 18 18 18 2 2 19 19 4 4 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 7 7 7 7 10 10 10 10 10 10 10 10 10 5 5 5 5 6 6 6 6 6 6 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 132.1177 AuxInfo=1/0/N:10,11,3,6,9,1,8,7,5,4,2/CRV:5.3,7.3,8.3,9.3,10.3,11.3/rA:27CC3CC3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;;s2s4;s4;s2;s4;s7s8;s3;s6;s1;s1;s3;s3;s5;s6;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.491567 0.000000 1.535098 2.512931 0.000000 3.782177 2.416134 4.563753 0.000000 2.500267 1.394934 3.339407 1.395065 0.000000 4.999964 3.782270 5.690875 1.491472 2.500612 0.000000 2.500224 1.394951 3.339733 2.789850 2.416134 4.281322 0.000000 4.281675 2.790108 5.066264 1.394961 2.416364 2.499721 2.416290 0.000000 3.782181 2.416203 4.563937 2.416011 2.789968 3.781654 1.395050 1.394965 0.000000 2.532451 3.860843 1.520456 5.988656 4.684730 7.055547 4.667112 6.537620 5.974840 0.000000 5.688269 4.560062 6.005612 2.507284 3.335499 1.526532 5.062045 3.333908 4.558964 7.375828 0.000000 1.097795 2.128241 2.168143 4.501619 3.344177 5.811196 2.637358 4.763733 4.004677 2.751076 6.616296 0.000000 1.097774 2.130164 2.168107 4.007868 2.640760 5.005988 3.345127 4.766275 4.503284 2.771352 5.772353 1.747448 0.000000 2.169797 2.768215 1.096785 4.314288 3.142363 5.230971 3.766946 5.013917 4.788271 2.146389 5.331481 3.075545 2.518544 0.000000 2.170468 2.748712 1.096889 4.754140 3.737273 5.986759 3.127034 4.982410 4.290971 2.144454 6.212752 2.535409 3.076249 1.760370 0.000000 2.707338 2.155406 3.403840 2.155423 1.087482 2.707762 3.401704 3.401827 3.877445 4.560007 3.400828 3.676071 2.451302 2.998157 4.054263 0.000000 5.008136 4.010710 5.775703 2.132017 2.643054 1.097217 4.769206 3.347479 4.506098 7.004773 2.155343 5.844910 4.773275 5.286778 6.258709 2.452388 0.000000 5.815187 4.506197 6.622445 2.132007 3.347964 1.097364 4.768619 2.641906 4.009540 8.006600 2.155299 6.517752 5.845443 6.244477 6.857290 3.678498 1.748306 0.000000 2.719373 2.162324 3.416851 3.876552 3.405753 5.368015 1.086764 3.396237 2.147179 4.541086 6.112599 2.459971 3.687194 4.093697 3.008299 4.305876 5.837206 5.832457 0.000000 5.368455 3.876896 6.116509 2.162507 3.406104 2.718822 3.396338 1.086851 2.147184 7.601846 3.410802 5.827534 5.834236 6.014582 5.977573 4.306097 3.689134 2.463765 4.284922 0.000000 4.652864 3.400408 5.366810 3.400336 3.876103 4.652405 2.154227 2.154267 1.086136 6.727362 5.362100 4.705003 5.447008 5.675709 4.934282 4.963579 5.449976 4.709973 2.469572 2.469726 0.000000 2.794617 4.171656 2.168179 6.486969 5.209164 7.673134 4.755469 6.877058 6.128605 1.094713 8.125825 2.562187 3.134247 3.065073 2.501496 5.223359 7.653163 8.552601 4.399446 7.944834 6.769336 0.000000 2.793190 4.184927 2.167901 6.170285 4.797419 7.095519 5.202675 6.901290 6.490341 1.094602 7.469781 3.100090 2.582300 2.504778 3.063531 4.447244 6.875265 8.066683 5.208608 7.974310 7.332805 1.774772 0.000000 3.481916 4.665238 2.159537 6.657983 5.416349 7.668895 5.402150 7.193552 6.646357 1.094401 7.794997 3.758840 3.772817 2.470655 2.469459 5.268119 7.666578 8.659465 5.254878 8.223557 7.358853 1.772175 1.772300 0.000000 6.035064 4.800938 6.265094 2.782484 3.778180 2.176971 5.029121 3.159580 4.331104 7.706554 1.095305 6.902453 6.301725 5.646375 6.281369 4.089917 3.074846 2.521374 6.025687 3.026571 4.970982 8.409781 7.944777 8.066953 0.000000 6.646832 5.566479 6.974358 3.449648 4.273836 2.163662 6.110699 4.272366 5.565408 8.288876 1.094486 7.590453 6.622154 6.243739 7.242369 4.185346 2.476259 2.476420 7.173384 4.196245 6.334774 9.077556 8.297730 8.692783 1.772888 0.000000 5.250626 4.332524 5.348985 2.782242 3.161372 2.176832 5.029340 3.776553 4.799940 6.644574 1.095244 6.262007 5.307979 4.548595 5.612215 3.018325 2.521555 3.074756 6.029989 4.098410 5.685438 7.480109 6.714161 6.974825 1.771211 1.772802 0.000000 1.8553324 0.5875043 0.4837867 -9.88655 -9.88570 -9.88456 -9.88396 -9.87695 -9.87408 -0.78296 -0.72819 -0.70515 -0.67241 -0.65006 -0.60682 -0.56635 -0.53798 -0.52461 -0.49787 -0.44860 -0.42687 -0.40149 -0.39908 -0.38016 -0.37410 -0.36745 -0.36291 -0.34685 -0.32666 -0.32624 -0.31701 -0.30564 -0.29581 -0.28960 -0.28393 -0.27582 -0.27209 -0.21344 -0.20508 -0.02423 -0.02048 0.09088 0.09375 0.10223 0.10783 0.11657 0.12290 0.12892 0.14095 0.15101 0.15175 0.15861 0.16421 0.17606 0.18193 0.18616 0.18774 0.19629 0.20128 0.20631 0.21401 0.22372 0.23643 0.24314 0.24657 0.26279 0.26717 0.27417 0.27704 0.28489 0.29353 0.29857 0.31641 0.32499 0.33729 0.34274 0.36438 0.37848 0.39331 0.39601 0.39965 0.40921 0.41829 0.42528 0.42947 0.44619 0.45196 0.45981 0.48752 0.49187 0.51758 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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 -9.89672 -9.89648 -9.89148 -9.88700 -9.88685 -9.88655 -9.88570 -9.88456 -9.88396 -9.87695 -9.87408 -0.78296 -0.72819 -0.70515 -0.67241 -0.65006 -0.60682 -0.56635 -0.53798 -0.52461 -0.49787 -0.44860 -0.42687 -0.40149 -0.39908 -0.38016 -0.37410 -0.36745 -0.36291 -0.34685 -0.32666 -0.32624 -0.31701 -0.30564 -0.29581 -0.28960 -0.28393 -0.27582 -0.27209 -0.21344 -0.20508 -0.02423 -0.02048 0.09088 0.09375 0.10223 0.10783 0.11657 0.12290 0.12892 0.14095 0.15101 0.15175 0.15861 0.16421 0.17606 0.18193 0.18616 0.18774 0.19629 0.20128 0.20631 0.21401 0.22372 0.23643 0.24314 0.24657 0.26279 0.26717 0.27417 0.27704 0.28489 0.29353 0.29857 0.31641 0.32499 0.33729 0.34274 0.36438 0.37848 0.39331 0.39601 0.39965 0.40921 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 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 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 1.17422 0.81413 0.72394 0.67552 0.88642 0.92410 0.89075 0.09975 0.21297 0.15146 1.17436 0.81390 0.76011 0.35101 0.92087 0.90990 0.77506 -0.16981 -0.20667 0.13865 1.17428 0.81426 0.72898 0.58556 0.87203 0.91474 0.88239 0.07105 0.19076 0.14002 1.17437 0.81392 0.76064 0.34512 0.92393 0.90594 0.77535 -0.19434 -0.16985 0.13883 1.17432 0.81390 0.74811 0.55439 0.92663 0.91663 0.80435 0.12805 0.28362 0.26326 1.17420 0.81419 0.72360 0.66844 0.90761 0.90352 0.89284 0.17047 0.15887 0.14145 1.17434 0.81402 0.75011 0.54191 0.93144 0.91224 0.79706 0.16144 0.12920 0.23582 1.17434 0.81402 0.75011 0.54236 0.93618 0.90696 0.79714 0.20796 0.07577 0.23760 1.17438 0.81409 0.75597 0.50120 0.92566 0.92259 0.77606 -0.03720 0.15883 0.23367 1.17422 0.81435 0.72698 0.66882 0.88160 0.92072 0.92141 0.13807 0.22314 0.22098 1.17424 0.81435 0.72911 0.66447 0.92560 0.90737 0.88533 0.22802 0.20144 0.15487 0.51766 0.27964 0.51797 0.27741 0.51881 0.26625 0.51858 0.26416 0.52133 0.22976 0.51859 0.27038 0.51825 0.27095 0.52118 0.23864 0.52105 0.23934 0.52178 0.25304 0.51552 0.27235 0.51561 0.27250 0.51577 0.26277 0.51463 0.26051 0.51608 0.26590 0.51486 0.26133 -0.0990 0.4078 -0.0603 0.4239 -63.4556 -64.6942 -70.5352 0.7765 -0.3848 2.6499 2.7728 1.5342 -4.3069 0.7765 -0.3848 2.6499 26.1322 -23.2464 4.5740 3.9258 -10.5463 -0.1189 0.9917 -1.9940 -1.7577 3.3220 -2423.1631 -710.2897 -221.1699 5.7321 10.8882 -9.3022 21.8485 7.8652 2.4246 -514.2429 -440.5814 -160.6179 5.5137 -0.6604 -6.2495 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 0 132.1177 AuxInfo=1/0/N:10,11,3,6,9,1,8,7,5,4,2/CRV:5.3,7.3,8.3,9.3,10.3,11.3/rA:27CC3CC3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;;s2s4;s4;s2;s4;s7s8;s3;s6;s1;s1;s3;s3;s5;s6;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.521731 0.000000 1.555525 2.560319 0.000000 3.870976 2.479778 4.642149 0.000000 2.556584 1.418237 3.396018 1.417258 0.000000 5.111753 3.873324 5.775639 1.522963 2.558226 0.000000 2.557113 1.418536 3.412544 2.843710 2.436516 4.366341 0.000000 4.365524 2.844214 5.144132 1.418951 2.436486 2.556761 2.449931 0.000000 3.855954 2.458282 4.641940 2.457936 2.810008 3.855649 1.413022 1.412514 0.000000 2.576162 3.933043 1.543196 6.088465 4.762500 7.155202 4.775642 6.644607 6.088385 0.000000 5.826659 4.673422 6.112104 2.554870 3.437640 1.553036 5.139780 3.360186 4.602437 7.496712 0.000000 1.108080 2.168877 2.177231 4.616637 3.418575 5.955956 2.704401 4.870872 4.096013 2.789393 6.770368 0.000000 1.108213 2.170023 2.176423 4.109596 2.712926 5.133191 3.414227 4.867610 4.593328 2.786444 5.939293 1.779355 0.000000 2.183300 2.784069 1.107831 4.338942 3.159126 5.256819 3.801221 5.039306 4.819271 2.185424 5.391729 3.089096 2.527335 0.000000 2.183145 2.784946 1.107751 4.822718 3.782227 6.062425 3.183889 5.045316 4.352526 2.185959 6.294918 2.526875 3.088433 1.772672 0.000000 2.752193 2.175018 3.455919 2.174234 1.099016 2.754385 3.431263 3.431285 3.908989 4.624157 3.532867 3.739298 2.504565 3.022869 4.102352 0.000000 5.104289 4.091868 5.824261 2.165936 2.688907 1.106840 4.861347 3.424790 4.598559 7.064794 2.180276 5.988640 4.886499 5.267071 6.301433 2.464667 0.000000 5.931045 4.600702 6.720974 2.166287 3.398209 1.107204 4.866403 2.721903 4.105343 8.119782 2.179184 6.671205 5.969481 6.283134 6.953428 3.709037 1.777311 0.000000 2.761190 2.179356 3.492533 3.941022 3.433045 5.463682 1.097343 3.443374 2.179769 4.657026 6.200228 2.499209 3.738776 4.140585 3.074433 4.339682 5.938464 5.942856 0.000000 5.462966 3.941626 6.204503 2.180395 3.433238 2.760330 3.443332 1.097446 2.179054 7.718234 3.405718 5.947593 5.944998 6.047508 6.053052 4.339992 3.760560 2.537280 4.348042 0.000000 4.733144 3.449435 5.456195 3.449224 3.906286 4.732403 2.177627 2.177141 1.096318 6.855484 5.399148 4.799559 5.543490 5.720100 5.008179 5.005239 5.554180 4.816009 2.507879 2.506850 0.000000 2.840715 4.255978 2.198640 6.612689 5.302397 7.803629 4.884437 7.011900 6.268907 1.106554 8.270602 2.600402 3.149264 3.111151 2.553108 5.297119 7.751007 8.698703 4.534935 8.092296 6.925893 0.000000 2.841263 4.255301 2.198486 6.265509 4.873950 7.190412 5.310336 7.007029 6.603521 1.106611 7.599720 3.154058 2.597749 2.551468 3.111398 4.506565 6.929491 8.168286 5.321119 8.087521 7.460296 1.785922 0.000000 3.541016 4.754236 2.201204 6.765341 5.506842 7.767792 5.525000 7.308721 6.771047 1.105416 7.911461 3.805578 3.803418 2.534005 2.534027 5.348308 7.716285 8.775488 5.389727 8.347428 7.499452 1.787232 1.787221 0.000000 6.169090 4.905708 6.386561 2.818605 3.871118 2.203204 5.085573 3.152382 4.341892 7.845203 1.105153 7.041072 6.462264 5.732321 6.378293 4.220167 3.104876 2.543971 6.093417 2.977750 4.968491 8.566216 8.092131 8.211097 0.000000 6.797231 5.693531 7.083075 3.513968 4.388255 2.205776 6.206992 4.324715 5.631917 8.408881 1.105744 7.762251 6.803093 6.303257 7.327005 4.325445 2.521348 2.516363 7.278664 4.218910 6.394916 9.224661 8.427447 8.802055 1.790693 0.000000 5.382778 4.437122 5.438549 2.823022 3.269602 2.203385 5.087894 3.783154 4.818948 6.749939 1.105163 6.402538 5.479428 4.598495 5.665654 3.182494 2.542457 3.104259 6.096579 4.077860 5.695581 7.605364 6.840567 7.070173 1.783837 1.791352 0.000000 1.7879253 0.5668644 0.4679141 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= 141 141 141 141 141 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 4851 NPrTT= 24150 LenC2= 4586 LenP2D= 15724. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 9.41D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -427.886784457762 -427.987358393028 -0.100573935266 -428.163882581273 -0.176524188245 -428.162960279882 0.000922301392 -428.165910099624 -0.002949819743 -428.166086882347 -0.000176782722 -428.166094424501 -0.000007542155 -428.166068677027 0.000025747474 -428.166068958594 -0.000000281567 -428.166068949815 0.000000008778 -428.166069019054 -0.000000069238 -428.166069021600 -0.000000002546 -428.166069021900 -0.000000000300 -428.166069021930 -0.000000000029 -428.166069021935 -0.000000000006 -428.166069022 15 4.264714917586e+02 -2.157151058323e+03 7.204074923907e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 939524096 MDV= 887896516 LenX= 887896516 LenY= 887875911 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.89419306e-02 1.60439204e-01 -2.37290850e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 6 6 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 -0.005591496 0.000251104 0.003204842 -0.010756703 0.002972687 0.005645916 -0.002019586 0.000236320 0.000703978 0.008974322 0.007091571 0.004614885 0.000101343 0.000974348 -0.001192124 0.007608314 0.003423993 0.006854550 -0.000870806 -0.010110787 -0.004401498 0.004969353 -0.008670305 -0.004433332 0.001727689 -0.009428278 -0.005378553 -0.003883943 0.002184174 -0.001890420 0.003236818 0.004398146 -0.003028877 -0.005667096 -0.004945068 -0.000199527 -0.001435193 0.006465080 0.003609667 0.005667368 0.004343846 -0.001948821 0.002706865 -0.004901771 -0.004808259 -0.001194313 0.005840374 0.003494149 -0.001711535 0.004972073 0.004347224 0.005894616 -0.003040078 0.000595514 -0.006476168 -0.003252618 0.000441412 0.007204512 -0.000296171 -0.000019078 0.001394827 -0.006588128 -0.002135263 -0.004770976 -0.005167497 0.002479136 -0.001619749 0.004644262 0.005801786 -0.005197605 0.003373157 -0.004713051 0.001199547 -0.003448397 -0.005135887 0.005632933 0.005464667 -0.000366347 -0.005123340 0.003213298 -0.002142020 0.010756703 0.004623533 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -428.172931356119 -428.173028546524 -0.000097190405 -428.172998722946 0.000029823578 -428.172998769602 -0.000000046655 -428.172998960143 -0.000000190542 -428.172999044372 -0.000000084229 -428.172999056997 -0.000000012625 -428.172999057152 -0.000000000155 -428.172999057212 -0.000000000060 -428.172999057209 0.000000000003 -428.172999057 10 4.257396787221e+02 -2.137924742144e+03 7.112327262749e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 939524096 MDV= 887896516 LenX= 887896516 LenY= 887875911 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= 10153 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 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 -9.905047 -9.904918 -9.897800 -9.894920 -9.893827 -9.893730 -9.892403 -9.891786 -9.890149 -9.882288 -9.880352 -0.772482 -0.719623 -0.698006 -0.666308 -0.645634 -0.603762 -0.563202 -0.535571 -0.522032 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-0.430314 -0.417603 -0.222101 -0.684712 -0.674442 0.199096 0.199874 0.210608 0.211549 0.236060 0.208135 0.207461 0.231855 0.231261 0.219653 0.209978 0.209632 0.219852 0.222551 0.214844 0.221927 0.00000 -4.42341523e-02 1.72252980e-01 -3.45867938e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1124 0.4378 -0.0879 0.4605 -62.8520 -64.8413 -70.9991 0.8555 -0.5911 2.8286 3.3788 1.3895 -4.7683 0.8555 -0.5911 2.8286 24.0511 -22.1615 3.4289 4.0538 -9.1558 -0.3119 0.8516 -1.1717 -2.5533 3.2669 -2488.9929 -731.3402 -232.9744 4.2417 13.2050 -7.2717 23.0281 11.6737 3.0387 -529.6128 -458.0316 -165.5568 5.3029 -0.3605 -6.6781 0 -428.1729991 6.376E-9 1.901E-5 2.5120699,1.0330336,-3.5451034,0.6360463,-0.4394691,2.1029979 C01 [X(C11H16)] -0.0442342 0.172253 -0.0345868 @ -0.000062769 0.000042182 -0.000054275 0.000027578 -0.000016992 0.000003760 0.000051253 -0.000033318 0.000047530 -0.000012505 0.000000043 0.000015271 0.000002419 -0.000007726 -0.000006431 0.000021519 0.000045535 -0.000049270 0.000004516 0.000002799 0.000002495 -0.000010143 -0.000010050 0.000002178 0.000007227 0.000013625 -0.000005470 -0.000029985 0.000003383 -0.000008613 -0.000010986 -0.000026519 0.000055066 0.000004792 -0.000016368 0.000002057 0.000009531 -0.000003411 0.000008667 -0.000004280 0.000007742 -0.000016153 -0.000004744 -0.000004159 -0.000013160 -0.000006287 0.000005213 0.000005681 -0.000013571 0.000002103 0.000012746 -0.000000960 -0.000010645 0.000012819 -0.000000915 -0.000004168 -0.000001551 0.000008596 0.000004177 0.000003222 0.000005185 -0.000000745 0.000001771 0.000001387 -0.000011372 -0.000009334 0.000001716 -0.000006349 0.000003268 0.000007660 0.000001616 -0.000012683 0.000002809 0.000003808 -0.000003875 0.000005766 0.000010579 0.000006463 -0.000004811 0.000009017 -0.000002180 132.1177 AuxInfo=1/0/N:10,11,3,6,9,1,8,7,5,4,2/CRV:5.3,7.3,8.3,9.3,10.3,11.3/rA:27CC3CC3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;;s2s4;s4;s2;s4;s7s8;s3;s6;s1;s1;s3;s3;s5;s6;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000177104 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H16)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 132.1177 0 1 AuxInfo=1/0/N:10,11,3,6,9,1,8,7,5,4,2/CRV:5.3,7.3,8.3,9.3,10.3,11.3/rA:27CC3CC3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;;s2s4;s4;s2;s4;s7s8;s3;s6;s1;s1;s3;s3;s5;s6;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1887.inp" -scrdir="/scratch/" chk=000177104-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 000177104 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 12 12 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 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 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 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| 0.000075 0.000023 0.029955 0.010669 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.375497e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 572.7793496994 142 328 142 41 41 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 27 27 27 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 0 132.1177 AuxInfo=1/0/N:10,11,3,6,9,1,8,7,5,4,2/CRV:5.3,7.3,8.3,9.3,10.3,11.3/rA:27CC3CC3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;;s2s4;s4;s2;s4;s7s8;s3;s6;s1;s1;s3;s3;s5;s6;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.521731 0.000000 1.555525 2.560319 0.000000 3.870977 2.479779 4.642148 0.000000 2.556585 1.418238 3.396018 1.417257 0.000000 5.111753 3.873324 5.775638 1.522963 2.558225 0.000000 2.557114 1.418536 3.412544 2.843710 2.436517 4.366341 0.000000 4.365524 2.844214 5.144132 1.418951 2.436486 2.556762 2.449931 0.000000 3.855954 2.458282 4.641940 2.457936 2.810008 3.855649 1.413022 1.412514 0.000000 2.576162 3.933043 1.543196 6.088465 4.762500 7.155201 4.775642 6.644607 6.088384 0.000000 5.826659 4.673422 6.112104 2.554869 3.437640 1.553036 5.139779 3.360186 4.602437 7.496712 0.000000 1.108080 2.168877 2.177231 4.616636 3.418576 5.955956 2.704401 4.870871 4.096013 2.789393 6.770368 0.000000 1.108213 2.170023 2.176422 4.109596 2.712927 5.133191 3.414227 4.867610 4.593328 2.786443 5.939293 1.779355 0.000000 2.183300 2.784069 1.107831 4.338942 3.159126 5.256819 3.801222 5.039306 4.819271 2.185424 5.391729 3.089096 2.527335 0.000000 2.183146 2.784946 1.107751 4.822718 3.782228 6.062424 3.183890 5.045315 4.352526 2.185958 6.294917 2.526876 3.088433 1.772671 0.000000 2.752193 2.175018 3.455918 2.174234 1.099016 2.754385 3.431263 3.431285 3.908989 4.624157 3.532868 3.739297 2.504565 3.022869 4.102352 0.000000 5.104289 4.091867 5.824260 2.165936 2.688906 1.106840 4.861347 3.424789 4.598558 7.064793 2.180276 5.988639 4.886499 5.267070 6.301432 2.464667 0.000000 5.931046 4.600703 6.720974 2.166288 3.398209 1.107205 4.866403 2.721903 4.105343 8.119782 2.179184 6.671205 5.969481 6.283134 6.953428 3.709038 1.777311 0.000000 2.761190 2.179356 3.492532 3.941022 3.433046 5.463682 1.097343 3.443374 2.179769 4.657025 6.200228 2.499208 3.738776 4.140585 3.074433 4.339682 5.938463 5.942856 0.000000 5.462966 3.941627 6.204502 2.180395 3.433238 2.760331 3.443332 1.097446 2.179054 7.718234 3.405717 5.947593 5.944998 6.047508 6.053052 4.339992 3.760560 2.537280 4.348043 0.000000 4.733144 3.449435 5.456194 3.449224 3.906286 4.732403 2.177626 2.177141 1.096318 6.855483 5.399148 4.799559 5.543490 5.720100 5.008178 5.005239 5.554180 4.816010 2.507879 2.506850 0.000000 2.840715 4.255978 2.198641 6.612689 5.302397 7.803629 4.884438 7.011900 6.268907 1.106554 8.270602 2.600402 3.149263 3.111151 2.553109 5.297119 7.751007 8.698704 4.534934 8.092296 6.925892 0.000000 2.841263 4.255301 2.198486 6.265509 4.873950 7.190411 5.310337 7.007029 6.603521 1.106611 7.599720 3.154059 2.597749 2.551467 3.111398 4.506564 6.929490 8.168286 5.321119 8.087521 7.460296 1.785923 0.000000 3.541015 4.754236 2.201204 6.765340 5.506842 7.767791 5.525001 7.308721 6.771046 1.105417 7.911460 3.805578 3.803418 2.534005 2.534027 5.348307 7.716284 8.775488 5.389727 8.347428 7.499451 1.787233 1.787220 0.000000 6.169090 4.905708 6.386560 2.818604 3.871118 2.203204 5.085572 3.152382 4.341891 7.845203 1.105153 7.041071 6.462264 5.732320 6.378292 4.220168 3.104876 2.543971 6.093416 2.977749 4.968490 8.566216 8.092130 8.211096 0.000000 6.797231 5.693531 7.083075 3.513968 4.388255 2.205776 6.206993 4.324715 5.631916 8.408881 1.105744 7.762251 6.803093 6.303257 7.327005 4.325446 2.521349 2.516363 7.278664 4.218910 6.394916 9.224662 8.427447 8.802055 1.790693 0.000000 5.382778 4.437122 5.438549 2.823022 3.269602 2.203385 5.087894 3.783154 4.818947 6.749938 1.105164 6.402538 5.479428 4.598495 5.665653 3.182494 2.542457 3.104259 6.096578 4.077860 5.695581 7.605364 6.840566 7.070172 1.783837 1.791352 0.000000 C11H16 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 0 132.1177 AuxInfo=1/0/N:10,11,3,6,9,1,8,7,5,4,2/CRV:5.3,7.3,8.3,9.3,10.3,11.3/rA:27CC3CC3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;;s2s4;s4;s2;s4;s7s8;s3;s6;s1;s1;s3;s3;s5;s6;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7879254 0.5668644 0.4679142 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= 4851 NPrTT= 24150 LenC2= 4586 LenP2D= 15724. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 9.41D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 141 141 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -427.918475576249 -428.009788300769 -0.091312724520 -428.171572379083 -0.161784078314 -428.171276434740 0.000295944343 -428.172867948707 -0.001591513967 -428.173029550642 -0.000161601935 -428.173037097894 -0.000007547253 -428.172996587820 0.000040510075 -428.172996778835 -0.000000191015 -428.172996803908 -0.000000025073 -428.172996887947 -0.000000084039 -428.172996893756 -0.000000005809 -428.172996893968 -0.000000000212 -428.172996893992 -0.000000000024 -428.172996894001 -0.000000000009 -428.172996894 15 4.257396941258e+02 -2.137924810879e+03 7.112327701601e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089853. IVT= 81040 IEndB= 81040 NGot= 939524096 MDV= 887896276 LenX= 887896276 LenY= 887875671 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= 10153 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53016697. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 4.93D-15 1.19D-09 XBig12= 2.19D+02 8.87D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 4.93D-15 1.19D-09 XBig12= 5.87D+01 1.53D+00. 81 vectors produced by pass 2 Test12= 4.93D-15 1.19D-09 XBig12= 9.26D-02 3.92D-02. 81 vectors produced by pass 3 Test12= 4.93D-15 1.19D-09 XBig12= 9.82D-06 4.26D-04. 37 vectors produced by pass 4 Test12= 4.93D-15 1.19D-09 XBig12= 8.36D-10 3.80D-06. 3 vectors produced by pass 5 Test12= 4.93D-15 1.19D-09 XBig12= 3.23D-14 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 364 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.772 -2.182 119.070 3.558 10.433 80.502 243.815 -5.373 219.037 9.942 35.342 131.659 (Enter /mnt/data/applications/G09/g09/l716.exe) PT946.600S 2017-09-14T22:40:57.000+02:00 -9.90505 -9.90492 -9.89780 -9.89492 -9.89383 -9.89373 -9.89240 -9.89179 -9.89015 -9.88229 -9.88035 -0.77248 -0.71962 -0.69801 -0.66631 -0.64563 -0.60376 -0.56320 -0.53557 -0.52203 -0.49638 -0.44393 -0.42128 -0.40000 -0.39543 -0.37665 -0.37084 -0.36394 -0.35850 -0.34240 -0.32709 -0.32545 -0.31615 -0.30320 -0.29676 -0.28714 -0.28480 -0.27662 -0.27483 -0.21216 -0.20484 -0.02824 -0.02685 0.08801 0.09047 0.09763 0.10459 0.11175 0.11778 0.12515 0.13906 0.14703 0.14906 0.15375 0.16206 0.17063 0.17779 0.18033 0.18172 0.18749 0.19448 0.19905 0.20796 0.21661 0.22678 0.23685 0.24461 0.26012 0.26548 0.27367 0.27588 0.28307 0.28864 0.29647 0.31378 0.31716 0.33259 0.33730 0.35109 0.36903 0.38006 0.38325 0.38960 0.40013 0.40868 0.41501 0.42201 0.43651 0.44562 0.45130 0.47140 0.48367 0.50846 0.50980 0.53983 0.54158 0.58422 0.61477 0.63400 0.65785 0.66391 0.66622 0.75757 0.77715 0.81098 0.87259 0.89160 0.91476 0.93245 0.95929 0.96903 0.99841 1.01605 1.04261 1.06534 1.07967 1.08288 1.09167 1.09735 1.11317 1.12019 1.12663 1.13233 1.14484 1.17734 1.24516 1.25061 1.30338 1.37187 1.41978 1.49410 22.33602 22.52262 22.54855 22.58101 22.60250 22.65048 22.66015 22.67199 22.68894 22.71586 22.79977 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 C C 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 -0.540931 0.511577 -0.360461 0.498848 -0.594331 -0.539853 -0.430312 -0.417603 -0.222115 -0.684712 -0.674448 0.199097 0.199876 0.210608 0.211550 0.236055 0.208136 0.207460 0.231854 0.231259 0.219660 0.209978 0.209632 0.219853 0.222552 0.214843 0.221927 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 C C C C C C C C C C C -0.141957 0.511577 0.061698 0.498848 -0.358276 -0.124257 -0.198458 -0.186345 -0.002455 -0.045250 -0.015125 0.00000 -4.18911502e-02 -1.72665201e-01 3.54617557e-02 1.50772460e+02 -2.18195926e+00 1.19070396e+02 3.55839829e+00 1.04333052e+01 8.05015626e+01 -13.5662 -0.0006 -0.0003 0.0003 7.2213 8.2707 29.3701 36.0711 73.1981 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.4682 35.4344 73.1310 91.4998 134.7388 206.6297 221.7242 269.9512 277.8465 305.1090 306.2943 395.7501 452.7557 508.7652 572.6325 633.2914 707.1784 726.8991 745.4168 787.1391 804.9734 860.2527 872.1930 906.2292 909.7516 916.9236 978.7569 982.1720 990.4413 1041.5070 1049.3260 1061.9237 1077.8053 1095.0520 1107.9344 1169.1224 1181.1551 1220.9845 1242.9181 1252.2307 1282.9094 1285.1634 1313.7921 1315.2743 1340.1480 1382.7083 1385.7863 1388.2469 1439.2697 1468.5973 1470.5862 1472.9022 1475.4515 1476.3030 1481.4410 1487.9834 1490.6943 1596.6365 1615.9979 2970.7258 2973.2810 2977.6237 2983.8397 2985.3487 3016.4360 3036.1414 3041.5291 3070.4530 3072.4745 3075.8701 3082.5028 3101.1134 3110.9092 3120.3616 3147.2949 2.3779 2.2314 1.9403 3.5198 3.3375 1.1832 1.1104 3.0909 2.0260 3.1042 3.0819 2.2232 3.0451 4.3585 4.0969 4.5764 2.5298 2.5924 1.0998 1.1660 1.6370 1.5430 1.5537 2.2198 1.4832 1.4669 1.3508 2.2528 5.5240 1.5465 2.8760 2.0417 1.4497 2.1665 1.4567 1.5332 1.1066 1.3956 1.2673 2.0216 1.2157 1.3806 1.6099 1.2398 1.4824 6.6206 1.1997 1.2142 2.7722 1.1265 1.0454 1.2451 1.0551 1.0503 1.7253 1.0898 1.0987 6.0745 6.3183 1.0452 1.0494 1.0349 1.0602 1.0597 1.1000 1.1017 1.1033 1.1015 1.0991 1.1000 1.1011 1.0908 1.0857 1.0918 1.0991 0.0011 0.0017 0.0061 0.0174 0.0357 0.0298 0.0322 0.1327 0.0921 0.1703 0.1704 0.2052 0.3678 0.6647 0.7915 1.0814 0.7454 0.8070 0.3601 0.4257 0.6250 0.6728 0.6964 1.0741 0.7233 0.7266 0.7624 1.2804 3.1927 0.9884 1.8658 1.3565 0.9922 1.5307 1.0536 1.2347 0.9096 1.2259 1.1535 1.8678 1.1789 1.3435 1.6372 1.2637 1.5686 7.4578 1.3575 1.3787 3.3834 1.4315 1.3320 1.5914 1.3533 1.3487 2.2309 1.4216 1.4385 9.1238 9.7214 5.4346 5.4660 5.4063 5.5614 5.5645 5.8968 5.9833 6.0134 6.1183 6.1134 6.1318 6.1645 6.1808 6.1908 6.2630 6.4145 0.0378 0.0232 0.0065 0.8255 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