Gaussian 09 GINC-KIMIK2074 CBGUSER 000278361 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 190.13389999999993 0 1 AuxInfo=1/0/N:13,15,11,8,9,14,6,7,12,5,10,4,3,2,1/CRV:8.3,9.2,10.3,11.3,13.1,14.1/rA:34OO1N1CC3CC3CCC3CC2CCCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s5s6;s4;s6;s1s2s4;s5;s3s4;s9;s1;s14;s6;s6;s7;s8;s8;s8;s9;s9;s11;s11;s11;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26741.inp" -scrdir="/scratch/" chk=000278361.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000278361 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 16 16 14 12 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 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 4 4 4 4 5 5 6 6 6 6 7 8 8 8 9 9 9 11 11 11 13 13 13 14 14 14 15 15 15 10 14 10 12 5 8 10 12 7 11 7 9 16 17 18 19 20 21 13 22 23 24 25 26 27 28 29 15 30 31 32 33 34 1.3682 1.4678 1.2064 1.1538 1.5322 1.5336 1.5483 1.474 1.3413 1.4943 1.4978 1.536 1.1117 1.1117 1.0915 1.0986 1.0974 1.1006 1.5264 1.108 1.108 1.1035 1.0984 1.1004 1.0962 1.0962 1.0961 1.5129 1.1054 1.1045 1.0968 1.1014 1.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 10 5 5 5 8 8 10 4 4 7 7 7 7 9 9 16 5 5 6 4 4 4 19 19 20 6 6 6 13 13 22 1 1 2 5 5 5 24 24 25 9 9 9 27 27 28 1 1 1 15 15 30 14 14 14 32 32 33 1 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 8 10 12 10 12 12 7 11 11 9 16 17 16 17 17 6 18 18 19 20 21 20 21 21 13 22 23 22 23 23 2 4 4 24 25 26 25 26 26 27 28 29 28 29 29 15 30 31 30 31 31 32 33 34 33 34 34 117.7352 114.7048 106.1578 109.5096 110.7544 107.3202 108.2485 121.9659 114.5322 123.5009 112.6346 109.9246 109.5324 109.579 109.6727 105.2327 123.6645 121.4623 114.873 111.5102 111.495 111.2384 107.6388 106.4472 108.287 111.5512 109.8806 109.8453 109.6851 109.7155 106.0115 122.8452 109.7818 127.3417 112.6723 112.3445 111.032 106.2015 106.9648 107.2708 111.1371 111.72 111.7386 107.3007 107.3118 107.3889 109.8766 100.4441 108.4359 113.4701 112.7914 111.0262 111.4716 111.2328 111.764 107.2859 107.7234 107.1271 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A59 A60 3 3 12 12 4 4 24 24 -1 -2 181.2298 estimate D2E/DX2|estimate D2E/DX2 181.1237 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 14 14 10 10 10 8 8 10 10 12 12 5 5 5 10 10 10 12 12 12 5 5 8 8 12 12 4 4 11 11 4 4 4 7 7 7 9 9 16 16 17 17 7 7 7 16 16 16 17 17 17 6 6 6 22 22 22 23 23 23 1 1 1 30 30 30 31 31 31 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 10 10 14 14 14 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 7 7 7 7 11 11 11 11 11 11 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 2 4 15 30 31 7 11 7 11 7 11 19 20 21 19 20 21 19 20 21 1 2 1 2 1 2 6 18 6 18 24 25 26 24 25 26 5 18 5 18 5 18 13 22 23 13 22 23 13 22 23 27 28 29 27 28 29 27 28 29 32 33 34 32 33 34 32 33 34 0.9266 179.0251 76.8729 -163.3072 -46.8184 -14.5601 165.7954 108.0824 -71.5621 -135.2683 45.0872 -177.438 -57.09 63.8978 62.4352 -177.2169 -56.229 -55.5311 64.8169 -174.1953 -99.2983 78.6923 25.8098 -156.1995 143.2085 -38.8008 179.6238 -0.2468 -0.7641 179.3653 28.7257 148.6357 -91.2354 -150.9126 -31.0027 89.1263 177.4138 -2.7078 54.9117 -125.2099 -60.2468 119.6315 -179.9707 58.1631 -58.0903 -57.2746 -179.1408 64.6058 57.7689 -64.0973 179.6493 -179.9088 -60.093 60.2489 -57.9297 61.8861 -177.772 58.1359 177.9516 -61.7065 171.634 -68.6713 51.0188 60.096 179.7907 -60.5193 -67.2571 52.4376 172.1277 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 204 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 34 34 34 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= 8256 NPrTT= 41413 LenC2= 7523 LenP2D= 24558. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.32D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00120 0.00275 0.00291 0.00347 0.00390 0.00432 0.00498 0.00683 0.01610 0.01766 0.02108 0.02931 0.03516 0.04038 0.04130 0.04812 0.05087 0.05405 0.05449 0.05498 0.05536 0.05557 0.05624 0.05698 0.05727 0.05804 0.06538 0.07155 0.07316 0.07419 0.07797 0.08344 0.09481 0.10218 0.11749 0.12207 0.12889 0.13762 0.14479 0.15876 0.15960 0.16000 0.16003 0.16008 0.16012 0.16024 0.16043 0.16071 0.16099 0.16120 0.16180 0.20118 0.20900 0.21469 0.21972 0.22045 0.22380 0.25277 0.26117 0.26711 0.27455 0.28277 0.28919 0.29410 0.29904 0.30500 0.31068 0.32355 0.32421 0.32699 0.32816 0.32831 0.33087 0.33140 0.33233 0.33339 0.33478 0.33677 0.33717 0.33806 0.33866 0.33956 0.34000 0.34057 0.34107 0.34112 0.34159 0.34345 0.35393 0.36547 0.40192 0.52705 0.57705 0.90643 1.29950 RFO step: Lambda=-1.50702452D-08. 1 2 0.00059925 0.00000023 0.00000018 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2.62131 2.83690 2.36348 2.25287 2.96021 2.93686 2.94824 2.80743 2.57229 2.86716 2.87479 2.92346 2.10027 2.09624 2.07508 2.08379 2.08376 2.07807 2.91492 2.09482 2.09553 2.08955 2.08195 2.09218 2.08840 2.09082 2.09094 2.89142 2.08143 2.08621 2.08961 2.08363 2.08546 2.03040 1.99934 1.83933 1.90314 1.95518 1.87975 1.88388 2.10536 2.01950 2.15802 1.96822 1.91906 1.92437 1.90021 1.90431 1.84333 2.19135 2.08194 2.00988 1.92338 1.91480 1.93043 1.89849 1.88185 1.91437 1.96636 1.90472 1.90452 1.91405 1.91290 1.85811 2.16403 1.93822 2.17908 1.94047 1.94656 1.93628 1.89302 1.85880 1.88552 1.94510 1.93797 1.93734 1.88097 1.88144 1.87826 1.93090 1.80212 1.89045 1.96075 1.94609 1.92734 1.91110 1.93551 1.93753 1.88707 1.88781 1.90351 3.17635 3.17958 -0.00095 3.07796 1.49845 -2.68339 -0.63945 -0.34178 2.82574 1.81535 -1.30031 -2.44932 0.71820 -3.07980 -0.98989 1.12421 1.10961 -3.08366 -0.96956 -0.95940 1.13051 -3.03857 -1.66554 1.41271 0.51937 -2.68556 2.58593 -0.61900 -3.11689 0.01995 -0.00336 3.13348 0.77847 2.89373 -1.28664 -2.33632 -0.22106 1.88175 -3.02989 0.11628 1.12903 -2.00798 -0.89652 2.24965 -3.12666 1.02607 -0.99780 -0.99177 -3.12223 1.13708 1.01192 -1.11854 3.14077 -3.14033 -1.04313 1.04548 -1.01515 1.08205 -3.11253 1.01874 3.11595 -1.07863 3.05800 -1.14418 0.97482 1.05419 3.13519 -1.02899 -1.12010 0.96091 3.07991 0.00000 0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00003 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00003 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 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 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0.00002 -0.00003 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00013 0.00003 0.00000 0.00008 0.00004 -0.00003 0.00008 -0.00001 0.00004 -0.00008 0.00005 -0.00008 0.00003 0.00001 -0.00013 -0.00013 0.00043 0.00048 0.00046 -0.00050 -0.00035 -0.00045 -0.00029 -0.00052 -0.00036 0.00004 0.00008 0.00007 0.00009 0.00012 0.00011 0.00011 0.00015 0.00014 -0.00019 -0.00019 -0.00020 -0.00020 -0.00021 -0.00021 0.00005 0.00005 -0.00011 -0.00012 0.00009 0.00001 0.00005 0.00025 0.00017 0.00021 0.00072 0.00072 0.00074 0.00075 0.00075 0.00075 0.00003 0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00018 0.00017 0.00018 0.00020 0.00020 0.00021 0.00017 0.00016 0.00017 0.00048 0.00042 0.00034 0.00047 0.00041 0.00034 0.00042 0.00036 0.00028 0.00002 0.00002 0.00001 0.00001 -0.00005 -0.00003 0.00007 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00009 -0.00017 0.00000 0.00008 0.00007 -0.00009 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00003 0.00000 -0.00004 0.00000 -0.00006 -0.00002 0.00002 0.00005 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00009 0.00001 0.00004 -0.00006 -0.00003 -0.00005 -0.00003 -0.00003 -0.00001 0.00002 0.00001 0.00005 -0.00002 -0.00015 0.00012 0.00006 0.00008 0.00007 0.00004 -0.00009 -0.00005 -0.00005 -0.00002 -0.00025 -0.00021 0.00013 0.00014 0.00014 0.00023 0.00024 0.00024 0.00025 0.00026 0.00026 -0.00050 -0.00056 -0.00045 -0.00051 -0.00037 -0.00043 0.00000 0.00006 -0.00003 0.00002 -0.00065 -0.00066 -0.00069 -0.00061 -0.00062 -0.00065 0.00036 0.00031 0.00035 0.00029 0.00036 0.00031 0.00006 0.00004 0.00004 0.00006 0.00004 0.00004 0.00005 0.00003 0.00003 0.00010 0.00010 0.00009 0.00011 0.00011 0.00010 0.00013 0.00013 0.00012 0.00018 0.00017 0.00020 0.00014 0.00013 0.00017 0.00027 0.00026 0.00030 -0.00001 0.00000 -0.00004 0.00003 -0.00004 -0.00007 0.00015 0.00000 0.00002 -0.00006 -0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00004 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00008 -0.00025 0.00008 0.00017 0.00005 -0.00015 -0.00005 0.00004 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00002 -0.00002 0.00004 -0.00002 0.00003 -0.00002 0.00006 0.00004 -0.00008 -0.00003 -0.00002 0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00008 0.00000 -0.00008 -0.00007 -0.00002 0.00006 -0.00002 0.00007 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00004 0.00004 0.00004 0.00002 0.00001 -0.00007 0.00005 -0.00005 0.00003 -0.00006 0.00005 -0.00003 0.00001 -0.00014 -0.00001 -0.00007 0.00051 0.00055 0.00050 -0.00059 -0.00040 -0.00050 -0.00031 -0.00077 -0.00058 0.00017 0.00022 0.00021 0.00032 0.00036 0.00035 0.00036 0.00041 0.00040 -0.00069 -0.00075 -0.00066 -0.00071 -0.00059 -0.00064 0.00006 0.00011 -0.00015 -0.00009 -0.00056 -0.00065 -0.00064 -0.00036 -0.00045 -0.00044 0.00108 0.00102 0.00110 0.00104 0.00112 0.00106 0.00009 0.00006 0.00006 0.00007 0.00004 0.00004 0.00005 0.00003 0.00003 0.00028 0.00027 0.00026 0.00032 0.00031 0.00030 0.00030 0.00029 0.00029 0.00066 0.00058 0.00054 0.00062 0.00055 0.00050 0.00069 0.00062 0.00057 2.62130 2.83691 2.36344 2.25290 2.96017 2.93680 2.94839 2.80743 2.57232 2.86711 2.87476 2.92344 2.10028 2.09624 2.07508 2.08379 2.08376 2.07807 2.91491 2.09482 2.09554 2.08956 2.08196 2.09217 2.08840 2.09082 2.09094 2.89138 2.08144 2.08621 2.08961 2.08365 2.08546 2.03038 1.99942 1.83908 1.90322 1.95535 1.87980 1.88373 2.10531 2.01954 2.15802 1.96822 1.91904 1.92438 1.90021 1.90433 1.84331 2.19134 2.08198 2.00986 1.92340 1.91477 1.93049 1.89852 1.88177 1.91435 1.96634 1.90475 1.90452 1.91407 1.91289 1.85810 2.16411 1.93823 2.17900 1.94040 1.94654 1.93634 1.89300 1.85887 1.88550 1.94510 1.93797 1.93735 1.88097 1.88144 1.87825 1.93086 1.80216 1.89050 1.96078 1.94610 1.92727 1.91115 1.93546 1.93756 1.88701 1.88786 1.90348 3.17636 3.17944 -0.00096 3.07789 1.49897 -2.68285 -0.63895 -0.34237 2.82534 1.81485 -1.30063 -2.45008 0.71763 -3.07963 -0.98967 1.12443 1.10992 -3.08330 -0.96921 -0.95904 1.13092 -3.03817 -1.66623 1.41197 0.51871 -2.68627 2.58535 -0.61964 -3.11684 0.02006 -0.00351 3.13339 0.77792 2.89309 -1.28728 -2.33668 -0.22151 1.88131 -3.02881 0.11730 1.13013 -2.00694 -0.89540 2.25071 -3.12657 1.02613 -0.99774 -0.99171 -3.12219 1.13712 1.01197 -1.11852 3.14080 -3.14006 -1.04286 1.04574 -1.01484 1.08236 -3.11222 1.01904 3.11624 -1.07834 3.05866 -1.14359 0.97536 1.05481 3.13574 -1.02849 -1.11941 0.96153 3.08048 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000007 0.002066 0.000599 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.426461e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 4 4 4 4 5 5 6 6 6 6 7 8 8 8 9 9 9 11 11 11 13 13 13 14 14 14 15 15 15 10 14 10 12 5 8 10 12 7 11 7 9 16 17 18 19 20 21 13 22 23 24 25 26 27 28 29 15 30 31 32 33 34 1.3871 1.5012 1.2507 1.1922 1.5665 1.5541 1.5601 1.4856 1.3612 1.5172 1.5213 1.547 1.1114 1.1093 1.0981 1.1027 1.1027 1.0997 1.5425 1.1085 1.1089 1.1057 1.1017 1.1071 1.1051 1.1064 1.1065 1.5301 1.1014 1.104 1.1058 1.1026 1.1036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 10 5 5 5 8 8 10 4 4 7 7 7 7 9 9 16 5 5 6 4 4 4 19 19 20 6 6 6 13 13 22 1 1 2 5 5 5 24 24 25 9 9 9 27 27 28 1 1 1 15 15 30 14 14 14 32 32 33 1 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 8 10 12 10 12 12 7 11 11 9 16 17 16 17 17 6 18 18 19 20 21 20 21 21 13 22 23 22 23 23 2 4 4 24 25 26 25 26 26 27 28 29 28 29 29 15 30 31 30 31 31 32 33 34 33 34 34 116.3335 114.554 105.3861 109.0422 112.0235 107.702 107.9382 120.6281 115.7087 123.6452 112.7707 109.9539 110.2581 108.874 109.1088 105.615 125.5553 119.2866 115.1576 110.2013 109.7098 110.6053 108.7754 107.822 109.6855 112.6639 109.1322 109.121 109.667 109.6013 106.462 123.9898 111.052 124.852 111.1805 111.5299 110.9404 108.462 106.5011 108.0321 111.4459 111.0375 111.0016 107.7716 107.7984 107.6163 110.6324 103.2538 108.3149 112.3428 111.5025 110.4286 109.4977 110.8964 111.0125 108.1211 108.1636 109.0628 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A59 3 12 4 24 -1 181.9914 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 14 14 10 10 10 8 8 10 10 12 12 5 5 5 10 10 10 12 12 12 5 5 8 8 12 12 4 4 11 11 4 4 4 7 7 7 9 9 16 16 17 17 7 7 7 16 16 16 17 17 17 6 6 6 22 22 22 23 23 23 1 1 1 30 30 30 31 31 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 10 10 14 14 14 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 7 7 7 7 11 11 11 11 11 11 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 2 4 15 30 31 7 11 7 11 7 11 19 20 21 19 20 21 19 20 21 1 2 1 2 1 2 6 18 6 18 24 25 26 24 25 26 5 18 5 18 5 18 13 22 23 13 22 23 13 22 23 27 28 29 27 28 29 27 28 29 32 33 34 32 33 34 32 33 -0.0542 176.354 85.8551 -153.7471 -36.6377 -19.5827 161.9028 104.012 -74.5025 -140.3356 41.15 -176.4598 -56.7164 64.4127 63.5757 -176.6809 -55.5518 -54.9697 64.7736 -174.0972 -95.4285 80.9425 29.7577 -153.8714 148.1632 -35.4659 -178.5848 1.143 -0.1927 179.5351 44.6032 165.7987 -73.7191 -133.8613 -12.6658 107.8164 -173.6 6.6623 64.6889 -115.0488 -51.3667 128.8955 -179.1441 58.7896 -57.1697 -56.8244 -178.8906 65.1501 57.9786 -64.0877 179.953 -179.9278 -59.7668 59.9016 -58.164 61.9971 -178.3346 58.3695 178.5306 -61.8011 175.2108 -65.5565 55.8532 60.4006 179.6334 -58.9569 -64.1768 55.056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13389999999993 AuxInfo=1/0/N:13,15,11,8,9,14,6,7,12,5,10,4,3,2,1/CRV:8.3,9.2,10.3,11.3,13.1,14.1/rA:34OO1N1CC3CC3CCC3CC2CCCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s5s6;s4;s6;s1s2s4;s5;s3s4;s9;s1;s14;s6;s6;s7;s8;s8;s8;s9;s9;s11;s11;s11;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.262282 0.000000 4.596501 3.633137 0.000000 2.388119 2.473520 2.627551 0.000000 3.221520 3.139536 3.456445 1.532185 0.000000 5.031830 5.355681 5.739240 3.921845 2.503920 0.000000 3.742567 4.253790 4.595825 2.514473 1.341273 1.497789 0.000000 2.629957 3.669478 3.401917 1.533565 2.581375 4.396801 2.912035 0.000000 5.824660 6.584106 6.997627 5.023459 3.800100 1.536001 2.524572 5.106064 0.000000 1.368247 1.206371 3.454337 1.548260 2.462723 4.702642 3.420866 2.536079 5.794731 0.000000 4.137695 3.193770 3.533134 2.545924 1.494288 2.996359 2.498879 3.907042 4.512471 3.074904 0.000000 3.552351 2.881499 1.153811 1.473999 2.455350 4.853141 3.598482 2.422897 6.074992 2.449292 2.847237 0.000000 7.195175 7.767099 8.196554 6.382922 5.026934 2.532162 3.872697 6.594275 1.526446 7.102209 5.416869 7.343673 0.000000 1.467837 2.720761 5.744083 3.771989 4.491651 6.126564 4.993552 4.065012 6.862831 2.428163 5.173081 4.793577 8.138935 0.000000 2.439961 3.135398 5.855033 4.436612 5.476672 7.405847 6.159386 4.642432 8.211745 3.093100 6.079380 5.107298 9.536278 1.512888 0.000000 5.078368 5.182239 6.116814 4.266502 2.803972 1.111671 2.148028 4.986148 2.177044 4.725485 2.906614 5.221603 2.757176 5.974490 7.313865 0.000000 5.780937 5.804721 5.616151 4.276944 2.830338 1.111730 2.143072 4.843165 2.178295 5.241319 2.981019 4.904671 2.762589 6.945927 8.135417 1.766687 0.000000 3.639858 4.686614 4.988909 2.746985 2.125663 2.193132 1.091451 2.539220 2.584216 3.659886 3.496213 3.953048 4.094009 4.922024 6.069135 2.953253 2.920001 0.000000 2.812149 3.846479 3.426525 2.189549 3.530458 5.489642 3.999631 1.098564 6.187524 2.818956 4.715379 2.652987 7.684095 4.080785 4.299959 6.042465 5.913847 3.610008 0.000000 3.697903 4.578799 3.521407 2.188486 2.841074 4.287644 2.930206 1.097413 4.883151 3.501962 4.154320 2.727309 6.340556 5.143253 5.733005 5.073560 4.563773 2.486358 1.772506 0.000000 2.342095 3.972513 4.444036 2.187656 2.889924 4.260244 2.842911 1.100557 4.725626 2.766235 4.326367 3.395070 6.244167 3.683698 4.474941 4.807106 4.923148 2.188262 1.761449 1.781426 0.000000 6.102591 6.995971 6.945572 5.114105 4.066740 2.178140 2.770057 4.930119 1.107951 6.093320 4.955549 6.077820 2.167250 7.262786 8.523022 3.096383 2.541462 2.540890 5.975798 4.498264 4.597531 0.000000 5.433221 6.482449 7.351829 5.099066 4.043716 2.177701 2.768952 5.063286 1.107968 5.648619 4.908499 6.331191 2.167653 6.331549 7.734171 2.542956 3.097018 2.571869 6.095478 5.008437 4.464513 1.769846 0.000000 3.935839 2.438522 3.321187 2.650029 2.172987 4.008239 3.369515 4.168014 5.499652 2.711934 1.103518 2.738305 6.418763 4.782507 5.519036 3.783069 4.074246 4.263964 4.782388 4.616081 4.641580 5.973974 5.775921 0.000000 4.658983 3.805271 4.625077 3.447621 2.165069 2.689061 2.714658 4.724201 4.187510 3.765413 1.098449 3.932014 4.856637 5.538035 6.600012 2.238140 2.711811 3.783678 5.605895 4.971227 4.952821 4.836785 4.586593 1.760899 0.000000 5.025981 3.994852 3.302525 3.071954 2.150322 3.373789 3.030687 4.324312 4.870413 3.890597 1.100356 2.921609 5.668524 6.142244 6.938901 3.467923 2.986254 4.005998 5.095451 4.338188 4.914367 5.169802 5.460756 1.771198 1.770611 0.000000 7.870718 8.651387 9.091614 7.198461 5.930241 3.491090 4.692065 7.233242 2.176802 7.916233 6.445952 8.215708 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5.122451 4.067591 2.178593 2.790642 4.919344 1.108532 6.115531 4.952070 6.088219 2.181544 7.284141 8.549200 3.091529 2.530772 2.636451 5.972428 4.465564 4.592280 0.000000 5.396955 6.616082 7.435309 5.132792 4.110666 2.178726 2.777965 5.026671 1.108908 5.698146 5.047231 6.382974 2.180977 6.315228 7.691382 2.535665 3.092106 2.535668 6.060047 4.950579 4.402079 1.776292 0.000000 3.958226 2.517758 3.573352 2.779138 2.176463 3.973662 3.331683 4.302842 5.487496 2.802167 1.105744 2.937048 6.434086 4.738411 5.709967 3.813738 3.988602 4.223118 4.936965 4.712694 4.723488 5.917373 5.794834 0.000000 4.863869 4.092755 4.642155 3.551420 2.177769 2.651813 2.688447 4.795761 4.190178 4.000061 1.101718 3.965938 4.889971 5.761501 6.969983 2.466006 2.421443 3.777171 5.691608 4.919311 5.052076 4.701307 4.723373 1.791093 0.000000 4.979466 3.875822 3.093801 2.993959 2.174499 3.705553 3.191184 4.270231 5.162709 3.815277 1.107132 2.737730 6.070777 6.074163 6.996280 3.948350 3.307204 4.123490 4.988752 4.252809 4.897089 5.330739 5.747466 1.773088 1.787364 0.000000 7.857622 8.801950 9.229268 7.276033 6.021294 3.535256 4.749953 7.248181 2.201631 7.994461 6.586493 8.320631 1.105131 8.760870 10.176053 3.802448 3.811545 4.766690 8.313790 6.933009 6.768454 2.528974 2.529442 7.467518 5.968447 7.086980 0.000000 7.741452 8.224133 8.327104 6.735138 5.308656 2.837257 4.256933 6.992786 2.197450 7.566309 5.536450 7.552052 1.106412 8.736207 10.146732 3.141670 2.607759 4.642639 8.090611 6.615649 6.762324 2.548079 3.107805 6.482817 4.809783 5.875555 1.786583 0.000000 7.194373 7.845982 8.720865 6.742613 5.341916 2.837790 4.248267 7.068059 2.197043 7.230966 5.622976 7.792682 1.106476 7.941285 9.430569 2.594562 3.159150 4.584845 8.154715 6.952918 6.632637 3.107789 2.545497 6.371390 4.832796 6.258901 1.786938 1.785899 0.000000 2.055492 3.757773 6.724723 4.445810 4.932927 6.051570 5.074819 4.603407 6.635420 3.270806 5.781524 5.655405 7.837892 1.101447 2.199004 5.805296 6.977509 4.820786 4.762082 5.624290 3.965989 7.125007 5.962876 5.435913 6.195551 6.713506 8.409829 8.598856 7.657414 0.000000 2.124621 2.451590 5.942097 4.057884 4.484427 5.978881 5.030023 4.789265 6.932318 2.573245 4.893161 4.994202 8.064545 1.103973 2.190472 5.598775 6.720271 5.147758 4.970912 5.819517 4.514267 7.500016 6.498619 4.259333 5.345887 5.800181 8.824300 8.659703 7.803429 1.811294 0.000000 3.445996 4.147881 7.158699 5.624141 6.527359 8.198458 7.061341 5.880160 8.976989 4.198644 7.129839 6.365275 10.223913 2.166398 1.105776 7.960696 8.988989 6.896476 5.600819 6.981838 5.576970 9.398315 8.401993 6.488407 7.743678 7.897042 10.863356 10.896676 10.044566 2.539256 2.552701 0.000000 2.801998 2.871715 5.516997 4.410673 5.531741 7.606129 6.325267 4.818763 8.564458 3.047945 6.048683 4.856757 9.892273 2.181824 1.102610 7.504510 8.240965 6.266851 4.429072 5.894012 4.835086 8.874862 8.178279 5.378610 6.836489 6.645637 10.623503 10.419966 9.829636 3.111748 2.514686 1.787994 0.000000 2.726941 4.016759 6.300650 4.731115 5.875329 7.652490 6.342241 4.590086 8.318844 3.623642 6.764041 5.486827 9.706085 2.184021 1.103580 7.656109 8.436829 5.981816 4.138338 5.657739 4.293785 8.546926 7.757547 6.329325 7.503417 7.426099 10.281280 10.363019 9.717614 2.552135 3.107978 1.789260 1.796796 0.000000 0.7535692 0.3146930 0.2597760 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= 182 182 182 182 183 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 8256 NPrTT= 41413 LenC2= 7502 LenP2D= 24409. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.46D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 182 182 182 182 182 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -672.542842813217 -672.534032932080 0.008809881137 -672.774355806148 -0.240322874068 -672.118077613935 0.656278192213 -672.880371572684 -0.762293958749 -672.935929734094 -0.055558161410 -672.936671331504 -0.000741597410 -672.936702011958 -0.000030680455 -672.936706287909 -0.000004275950 -672.936916769763 -0.000210481855 -672.936916257756 0.000000512008 -672.936917074747 -0.000000816992 -672.936917144488 -0.000000069741 -672.936917187389 -0.000000042901 -672.936917189964 -0.000000002575 -672.936917190071 -0.000000000107 -672.936917190167 -0.000000000096 -672.936917190172 -0.000000000005 -672.936917190 18 6.703016851414e+02 -3.576259867486e+03 1.228663952237e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326707. IVT= 126906 IEndB= 126906 NGot= 402653184 MDV= 244702018 LenX= 244702018 LenY= 244666233 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.46596390e+00 -1.49817166e+00 2.45207666e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 7 6 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 1 1 1 -0.012041273 0.000805619 0.014109821 0.038369092 0.008119221 -0.056641533 0.059150479 0.064388958 0.003500162 0.004886459 -0.001552723 0.007043563 0.011862809 -0.000267021 -0.001810593 -0.003938924 0.002493988 -0.004404137 -0.010309123 -0.003651176 0.005825763 -0.005447213 -0.005474335 0.012184397 0.000122421 -0.000638319 0.001209518 -0.027702252 -0.000382869 0.044008657 0.002142905 0.003880833 -0.014150796 -0.053639677 -0.058812977 -0.005287910 -0.005942282 -0.000793476 0.001582606 -0.008760244 -0.007060404 -0.000299233 0.011792175 -0.000015143 -0.001057918 -0.001640205 0.000333431 0.000062843 -0.001614479 -0.000432519 -0.000371986 0.002244034 -0.001316254 0.004295808 0.003574939 -0.000288778 -0.000251270 -0.001192342 0.004937288 -0.000368794 -0.000157641 0.000597802 -0.001464564 0.000965537 0.000816316 0.000253126 0.000948480 -0.000665079 -0.000552768 0.001216101 -0.000072796 0.001992788 -0.004373060 0.000390598 -0.001286629 0.000766711 0.004749556 0.000023737 -0.005750200 -0.001417709 0.002450003 0.000952423 0.006572762 -0.000375123 0.000926089 -0.002991860 -0.006000805 0.004161041 -0.004159399 -0.004828053 0.001162132 -0.002491048 -0.000480405 -0.000182788 -0.005514748 -0.001936918 -0.000407848 0.000800695 -0.001890002 -0.002144272 -0.000888432 0.004916643 0.064388958 0.015132280 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -672.949040697834 -672.949076760446 -0.000036062612 -672.949076616297 0.000000144149 -672.949076812185 -0.000000195888 -672.949076831547 -0.000000019362 -672.949076835123 -0.000000003576 -672.949076835358 -0.000000000235 -672.949076835372 -0.000000000014 -672.949076835408 -0.000000000036 -672.949076835 9 6.694715947364e+02 -3.546700423919e+03 1.214429084025e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326707. IVT= 126906 IEndB= 126906 NGot= 402653184 MDV= 244702018 LenX= 244702018 LenY= 244666233 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13240 0.85927 0.95037 0.90291 1.22936 0.97407 1.21164 0.43996 0.15090 0.41307 1.13254 0.85912 0.97631 0.85943 1.03091 1.30647 1.03837 0.31196 0.44144 0.26865 1.16045 0.82960 0.95389 0.75307 0.92918 0.95346 0.82461 0.18925 0.18640 0.22372 1.17434 0.81379 0.72781 0.61299 0.86520 0.83594 0.90021 0.02310 0.02632 -0.03777 1.17446 0.81388 0.74772 0.43114 0.88484 0.80747 0.85335 -0.07816 0.11846 -0.09098 1.17427 0.81421 0.72386 0.64447 0.85999 0.91790 0.89199 0.07367 0.18894 0.14940 1.17443 0.81397 0.74985 0.54914 0.90937 0.79240 0.88345 -0.02141 0.22984 0.16645 1.17423 0.81427 0.72452 0.73773 0.93722 0.94439 0.83160 0.24285 0.21083 0.13237 1.17430 0.81428 0.72406 0.61526 0.85120 0.91329 0.88631 0.05237 0.19885 0.15467 1.17465 0.81388 0.80193 0.26981 0.77148 0.83976 0.81720 0.11771 0.04135 0.11258 1.17416 0.81427 0.71817 0.76664 0.94294 0.91772 0.88171 0.24650 0.21842 0.17346 1.17464 0.81364 0.78096 0.36248 0.85377 0.87107 0.77997 0.17649 0.17386 0.21954 1.17426 0.81436 0.72438 0.68776 0.88419 0.91492 0.90259 0.16759 0.21793 0.20102 1.17446 0.81418 0.75219 0.60859 0.92166 0.73155 0.91667 0.11653 0.07775 0.14749 1.17422 0.81440 0.72770 0.67679 0.87440 0.92377 0.92217 0.13640 0.20964 0.20281 0.50873 0.27935 0.51016 0.27293 0.51681 0.26322 0.50963 0.25262 0.50839 0.25649 0.50898 0.24406 0.51388 0.27939 0.51423 0.28392 0.50496 0.22411 0.51265 0.24332 0.50554 0.24183 0.51123 0.26924 0.51049 0.27860 0.51049 0.28082 0.51582 0.25870 0.51015 0.25232 0.50654 0.27248 0.50789 0.23725 0.50840 0.26354 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O N C 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 H H H -0.263961 -0.225197 -0.003622 0.058078 0.337819 -0.438711 -0.247494 -0.750004 -0.384600 0.239655 -0.853986 -0.206432 -0.689013 -0.261065 -0.662308 0.211913 0.216910 0.219969 0.237744 0.235125 0.246963 0.206733 0.201846 0.270924 0.244032 0.252634 0.219528 0.210917 0.208685 0.225479 0.237530 0.220979 0.254864 0.228065 0.00000 -1.57003000e+00 -1.59026507e+00 2.18636219e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9906 -4.0421 0.5557 5.7072 -98.6945 -86.7795 -90.2716 -12.8080 1.9262 -2.4607 -6.7793 5.1357 1.6436 -12.8080 1.9262 -2.4607 17.5745 -15.9097 -15.0395 17.6848 -14.5084 -2.1970 14.9365 17.7418 -20.2271 -6.9281 -3740.3523 -1705.2329 -586.1363 377.1512 -150.7758 320.4464 33.6406 -124.8943 34.9997 -947.1980 -723.3527 -413.0097 -12.7396 -66.5122 154.1311 0 -672.9490768 6.348E-9 1.268E-5 -5.0402209,3.8182674,1.2219535,-9.5224389,1.4320992,-1.8294702 C01 [X(C12H19N1O2)] -1.57003 -1.5902651 0.2186362 @ -0.000003275 0.000000263 0.000005755 -0.000014945 0.000011471 0.000014857 0.000025567 0.000020946 0.000007444 -0.000036045 0.000025203 0.000064256 0.000031750 0.000002103 -0.000026955 0.000004002 -0.000004202 0.000002616 -0.000014113 -0.000010423 0.000003111 0.000004350 0.000009452 -0.000011668 0.000000819 0.000004749 0.000000284 0.000024659 -0.000026049 -0.000049216 0.000003787 0.000004469 0.000010695 -0.000015369 -0.000031284 -0.000002652 0.000000029 -0.000000685 -0.000001323 0.000009015 0.000010107 0.000004770 -0.000007242 -0.000005372 0.000003833 0.000002257 0.000005210 -0.000002445 0.000001765 0.000004254 -0.000000685 -0.000002624 0.000002172 0.000000694 -0.000005484 -0.000008137 0.000001112 -0.000004989 -0.000004718 -0.000000758 0.000000570 -0.000005511 0.000004983 -0.000000980 -0.000002564 -0.000000503 0.000000589 -0.000000363 -0.000004730 0.000003313 -0.000003275 0.000005704 -0.000001207 0.000002032 0.000004181 -0.000003507 0.000002181 0.000005209 0.000001030 0.000002715 -0.000003184 0.000002826 0.000003615 -0.000002557 0.000001516 0.000003112 -0.000004177 -0.000002256 -0.000001479 -0.000008614 -0.000002180 -0.000007476 -0.000006243 0.000001888 0.000000898 -0.000009080 -0.000002185 0.000000972 -0.000000194 -0.000003330 -0.000004388 -0.000004520 190.13389999999993 AuxInfo=1/0/N:13,15,11,8,9,14,6,7,12,5,10,4,3,2,1/CRV:8.3,9.2,10.3,11.3,13.1,14.1/rA:34OO1N1CC3CC3CCC3CC2CCCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s5s6;s4;s6;s1s2s4;s5;s3s4;s9;s1;s14;s6;s6;s7;s8;s8;s8;s9;s9;s11;s11;s11;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000278361 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H19NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13389999999993 0 1 AuxInfo=1/0/N:13,15,11,8,9,14,6,7,12,5,10,4,3,2,1/CRV:8.3,9.2,10.3,11.3,13.1,14.1/rA:34OO1N1CC3CC3CCC3CC2CCCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s5s6;s4;s6;s1s2s4;s5;s3s4;s9;s1;s14;s6;s6;s7;s8;s8;s8;s9;s9;s11;s11;s11;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27758.inp" -scrdir="/scratch/" chk=000278361-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000278361 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 16 16 14 12 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 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000239 0.000050 0.094790 0.029582 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.756247e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 989.8506816428 188 436 188 57 57 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13389999999993 AuxInfo=1/0/N:13,15,11,8,9,14,6,7,12,5,10,4,3,2,1/CRV:8.3,9.2,10.3,11.3,13.1,14.1/rA:34OO1N1CC3CC3CCC3CC2CCCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s5s6;s4;s6;s1s2s4;s5;s3s4;s9;s1;s14;s6;s6;s7;s8;s8;s8;s9;s9;s11;s11;s11;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.329846 0.000000 4.712887 3.629904 0.000000 2.431662 2.495685 2.676983 0.000000 3.232307 3.175718 3.515695 1.566475 0.000000 4.971643 5.423315 5.898603 3.993659 2.564250 0.000000 3.684107 4.278302 4.698063 2.545458 1.361199 1.521273 0.000000 2.736637 3.735021 3.459072 1.554121 2.625346 4.449873 2.948518 0.000000 5.798105 6.689034 7.103372 5.074474 3.857197 1.547027 2.555257 5.115480 0.000000 1.387140 1.250701 3.511472 1.560143 2.486915 4.729496 3.411389 2.582201 5.841069 0.000000 4.201845 3.276368 3.574089 2.611106 1.517237 3.086533 2.538381 3.972438 4.605068 3.161449 0.000000 3.621145 2.855570 1.192167 1.485626 2.485857 4.968539 3.661930 2.454885 6.149100 2.463504 2.879305 0.000000 7.168305 7.904727 8.365898 6.474098 5.121493 2.571309 3.929424 6.634179 1.542509 7.176125 5.558332 7.472920 0.000000 1.501224 2.769502 5.865736 3.830219 4.497595 6.033270 4.929474 4.214307 6.834812 2.454653 5.214127 4.868030 8.086285 0.000000 2.492704 3.337778 6.140176 4.582893 5.589711 7.396722 6.166064 4.801168 8.203882 3.223569 6.278796 5.322199 9.519560 1.530072 0.000000 4.987968 5.300897 6.354445 4.380694 2.928449 1.111414 2.168757 5.052585 2.177369 4.780031 3.137423 5.400313 2.783596 5.820142 7.266660 0.000000 5.727099 5.828667 5.793077 4.352555 2.853685 1.109285 2.171036 4.928957 2.178846 5.254355 2.974020 5.034575 2.795570 6.842844 8.151815 1.769029 0.000000 3.520259 4.661121 5.061437 2.724603 2.126268 2.222688 1.098086 2.525547 2.626405 3.588023 3.526177 3.979980 4.153271 4.818272 5.984076 2.926249 2.999499 0.000000 2.954365 3.897202 3.457884 2.194265 3.568060 5.545302 4.035831 1.102697 6.200577 2.860189 4.774329 2.662437 7.726133 4.281910 4.505706 6.109790 6.005659 3.598922 0.000000 3.796258 4.615318 3.546418 2.187946 2.850445 4.340048 2.972259 1.102680 4.876838 3.531630 4.158304 2.735315 6.367905 5.287343 5.902352 5.139284 4.658712 2.530586 1.792917 0.000000 2.426680 4.049438 4.497703 2.197147 2.922610 4.266726 2.844580 1.099665 4.709909 2.801526 4.392295 3.418533 6.244199 3.827318 4.566573 4.802303 4.960046 2.125730 1.779736 1.800582 0.000000 6.102786 7.058166 6.971761 5.122450 4.067590 2.178593 2.790642 4.919344 1.108532 6.115531 4.952070 6.088219 2.181544 7.284141 8.549200 3.091529 2.530771 2.636451 5.972428 4.465564 4.592280 0.000000 5.396955 6.616082 7.435309 5.132792 4.110666 2.178726 2.777964 5.026671 1.108908 5.698145 5.047232 6.382973 2.180977 6.315228 7.691382 2.535665 3.092106 2.535668 6.060046 4.950579 4.402079 1.776292 0.000000 3.958226 2.517758 3.573351 2.779137 2.176462 3.973661 3.331682 4.302841 5.487496 2.802166 1.105744 2.937048 6.434086 4.738410 5.709968 3.813738 3.988602 4.223118 4.936965 4.712694 4.723488 5.917372 5.794834 0.000000 4.863869 4.092755 4.642155 3.551420 2.177769 2.651813 2.688447 4.795761 4.190177 4.000060 1.101718 3.965938 4.889971 5.761501 6.969984 2.466006 2.421443 3.777170 5.691608 4.919311 5.052075 4.701306 4.723373 1.791093 0.000000 4.979466 3.875822 3.093801 2.993959 2.174499 3.705553 3.191184 4.270231 5.162708 3.815277 1.107132 2.737730 6.070777 6.074162 6.996281 3.948350 3.307205 4.123490 4.988752 4.252809 4.897089 5.330739 5.747466 1.773088 1.787364 0.000000 7.857622 8.801950 9.229269 7.276033 6.021294 3.535257 4.749953 7.248181 2.201632 7.994461 6.586493 8.320631 1.105131 8.760870 10.176053 3.802448 3.811545 4.766690 8.313791 6.933009 6.768454 2.528974 2.529442 7.467518 5.968447 7.086980 0.000000 7.741452 8.224133 8.327104 6.735138 5.308655 2.837257 4.256932 6.992786 2.197450 7.566309 5.536450 7.552052 1.106413 8.736207 10.146733 3.141670 2.607758 4.642639 8.090611 6.615649 6.762324 2.548079 3.107806 6.482816 4.809783 5.875554 1.786583 0.000000 7.194373 7.845982 8.720865 6.742613 5.341916 2.837790 4.248266 7.068058 2.197043 7.230965 5.622976 7.792681 1.106476 7.941284 9.430570 2.594562 3.159149 4.584845 8.154714 6.952917 6.632636 3.107789 2.545497 6.371389 4.832795 6.258900 1.786938 1.785899 0.000000 2.055492 3.757773 6.724723 4.445810 4.932927 6.051570 5.074819 4.603406 6.635420 3.270806 5.781524 5.655405 7.837891 1.101447 2.199004 5.805296 6.977509 4.820786 4.762081 5.624290 3.965989 7.125007 5.962876 5.435913 6.195551 6.713506 8.409829 8.598856 7.657414 0.000000 2.124622 2.451591 5.942098 4.057884 4.484428 5.978881 5.030024 4.789265 6.932319 2.573245 4.893161 4.994203 8.064545 1.103973 2.190473 5.598775 6.720272 5.147758 4.970912 5.819518 4.514268 7.500016 6.498620 4.259333 5.345887 5.800181 8.824301 8.659704 7.803430 1.811294 0.000000 3.445996 4.147881 7.158699 5.624141 6.527359 8.198458 7.061341 5.880160 8.976989 4.198644 7.129840 6.365275 10.223912 2.166398 1.105776 7.960695 8.988989 6.896476 5.600819 6.981838 5.576970 9.398315 8.401993 6.488407 7.743678 7.897043 10.863356 10.896675 10.044566 2.539256 2.552700 0.000000 2.801998 2.871715 5.516998 4.410673 5.531741 7.606129 6.325268 4.818763 8.564458 3.047946 6.048683 4.856758 9.892273 2.181824 1.102611 7.504510 8.240966 6.266852 4.429073 5.894012 4.835086 8.874862 8.178279 5.378610 6.836489 6.645637 10.623503 10.419967 9.829636 3.111748 2.514686 1.787994 0.000000 2.726941 4.016758 6.300651 4.731114 5.875328 7.652490 6.342241 4.590086 8.318844 3.623643 6.764041 5.486827 9.706084 2.184020 1.103579 7.656109 8.436828 5.981816 4.138338 5.657739 4.293785 8.546926 7.757546 6.329325 7.503416 7.426099 10.281280 10.363019 9.717613 2.552134 3.107978 1.789260 1.796796 0.000000 C12H19NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13389999999993 AuxInfo=1/0/N:13,15,11,8,9,14,6,7,12,5,10,4,3,2,1/CRV:8.3,9.2,10.3,11.3,13.1,14.1/rA:34OO1N1CC3CC3CCC3CC2CCCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s5s6;s4;s6;s1s2s4;s5;s3s4;s9;s1;s14;s6;s6;s7;s8;s8;s8;s9;s9;s11;s11;s11;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7535692 0.3146930 0.2597760 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= 8256 NPrTT= 41413 LenC2= 7502 LenP2D= 24409. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.46D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 182 182 182 182 183 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -672.563777658220 -672.490418756166 0.073358902054 -672.751760907000 -0.261342150834 -672.828002885243 -0.076241978243 -672.940492019698 -0.112489134456 -672.947518174442 -0.007026154743 -672.948649207641 -0.001131033199 -672.948981600074 -0.000332392434 -672.949009245010 -0.000027644935 -672.949013256225 -0.000004011215 -672.948988506613 0.000024749612 -672.948988620384 -0.000000113771 -672.948988573691 0.000000046693 -672.948988676411 -0.000000102720 -672.948988692407 -0.000000015996 -672.948988692874 -0.000000000467 -672.948988692913 -0.000000000038 -672.948988692948 -0.000000000036 -672.948988693 18 6.694720106072e+02 -3.546701141670e+03 1.214429460727e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327023. IVT= 127222 IEndB= 127222 NGot= 402653184 MDV= 244701702 LenX= 244701702 LenY= 244665917 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= 17766 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161209751. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 7.47D-15 1.00D-09 XBig12= 1.80D+02 6.74D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 7.47D-15 1.00D-09 XBig12= 7.37D+01 2.20D+00. 102 vectors produced by pass 2 Test12= 7.47D-15 1.00D-09 XBig12= 2.48D-01 3.83D-02. 102 vectors produced by pass 3 Test12= 7.47D-15 1.00D-09 XBig12= 8.98D-05 9.12D-04. 49 vectors produced by pass 4 Test12= 7.47D-15 1.00D-09 XBig12= 5.39D-09 1.74D-05. 3 vectors produced by pass 5 Test12= 7.47D-15 1.00D-09 XBig12= 3.62D-13 5.81D-08. 2 vectors produced by pass 6 Test12= 7.47D-15 1.00D-09 XBig12= 2.24D-16 1.34D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 462 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.176 9.096 144.126 -2.849 -7.035 117.107 235.948 34.338 257.283 -22.684 -28.728 205.887 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1772.400S 2018-03-25T14:23:15.000+02:00 -18.81933 -18.77322 -14.01272 -10.04448 -9.97850 -9.96794 -9.94619 -9.92851 -9.90785 -9.90666 -9.90340 -9.90236 -9.89922 -9.89017 -9.88723 -1.02204 -0.94443 -0.83721 -0.77921 -0.73147 -0.70972 -0.69138 -0.64772 -0.61734 -0.60049 -0.59743 -0.53419 -0.52549 -0.48834 -0.48025 -0.44689 -0.42847 -0.42042 -0.41707 -0.40975 -0.40294 -0.38348 -0.37397 -0.36839 -0.35991 -0.35538 -0.35179 -0.34868 -0.34440 -0.33573 -0.32872 -0.31948 -0.30868 -0.30762 -0.29791 -0.29485 -0.29232 -0.28707 -0.28280 -0.26898 -0.24476 -0.21533 -0.06607 -0.03171 -0.01269 0.00576 0.03817 0.07252 0.08186 0.08696 0.09271 0.09537 0.09887 0.11528 0.11720 0.12827 0.13318 0.13701 0.13970 0.14195 0.15054 0.15865 0.16497 0.16890 0.17129 0.17260 0.17686 0.17807 0.18605 0.18906 0.19290 0.20896 0.21739 0.22429 0.23034 0.23960 0.24588 0.25119 0.26197 0.26260 0.26579 0.27473 0.27931 0.28425 0.29287 0.29672 0.30286 0.31326 0.31648 0.32482 0.33470 0.35094 0.35739 0.36310 0.37667 0.38549 0.39960 0.41353 0.42349 0.43231 0.43465 0.44901 0.45409 0.47672 0.49154 0.50057 0.51401 0.52716 0.54043 0.54296 0.55648 0.57658 0.60142 0.63989 0.64883 0.66591 0.69205 0.74150 0.76073 0.78094 0.79841 0.80980 0.82554 0.84611 0.86430 0.86904 0.89723 0.92321 0.93227 0.93591 0.96664 0.98639 0.98819 1.02051 1.04085 1.05699 1.06312 1.07317 1.08266 1.08784 1.09400 1.09958 1.11859 1.13397 1.14268 1.15450 1.18434 1.20531 1.21100 1.23947 1.28906 1.30798 1.33555 1.37279 1.42064 1.44687 1.69108 1.75920 22.35898 22.47472 22.48743 22.55320 22.55379 22.59672 22.60626 22.62925 22.64476 22.66299 22.67871 22.77779 31.49542 41.49931 41.55819 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O N C 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 H H H -0.264046 -0.225295 -0.003689 0.058083 0.338134 -0.438724 -0.247615 -0.750032 -0.384543 0.239820 -0.854141 -0.206306 -0.689041 -0.261149 -0.662283 0.211910 0.216892 0.220026 0.237737 0.235125 0.246964 0.206713 0.201839 0.270912 0.244042 0.252633 0.219535 0.210918 0.208689 0.225491 0.237529 0.220981 0.254829 0.228061 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N C C C C C C C C C C C C -0.264046 -0.225295 -0.003689 0.058083 0.338134 -0.009922 -0.027589 -0.030206 0.024009 0.239820 -0.086553 -0.206306 -0.049900 0.201871 0.041589 0.00000 -7.62963879e-01 -2.07580611e+00 3.88313824e-01 1.64176461e+02 9.09641155e+00 1.44126477e+02 -2.84897528e+00 -7.03527092e+00 1.17107202e+02 -12.2741 -10.0875 0.0005 0.0007 0.0010 4.2305 6.1324 30.2248 38.3307 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -11.4162 30.1353 38.2349 60.6530 71.6249 86.1667 94.5846 126.3369 133.8202 146.8844 166.2483 206.0398 230.3731 235.3260 244.7353 255.4479 282.8329 299.0909 320.4352 347.0419 369.2430 403.8774 436.9743 458.4005 475.5126 495.9305 584.5499 641.3548 704.6785 721.1146 730.3976 786.7814 817.0171 818.5395 847.2341 884.7511 898.7286 910.4592 970.5190 1007.1658 1045.6530 1047.5072 1071.9390 1084.8205 1090.2867 1094.5269 1097.7906 1108.7442 1152.3186 1157.3232 1172.9054 1198.8876 1227.1006 1269.5212 1278.0992 1288.6747 1340.4475 1353.8968 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1.0993 1.0974 1.1033 1.0978 1.1005 1.0900 1.1063 1.0998 0.0002 0.0018 0.0035 0.0059 0.0075 0.0185 0.0207 0.0376 0.0459 0.0141 0.0579 0.0428 0.0587 0.0363 0.0691 0.1138 0.0628 0.1331 0.1773 0.2235 0.3352 0.4368 0.5934 0.5183 0.4849 0.4626 1.1061 0.9609 1.5165 0.4164 0.7340 0.7614 0.5683 0.6199 1.2491 0.6844 0.8441 0.8781 1.2645 1.5020 1.9816 0.9403 1.5439 1.4226 1.1913 1.5474 1.6125 2.2175 1.8204 1.4728 2.4967 3.1549 1.1822 1.2820 1.0771 1.0641 1.4796 1.3734 1.6972 1.3799 1.3757 1.3837 1.4326 1.3302 1.3739 1.3176 1.3297 1.3410 1.3564 1.3647 1.3454 1.3916 1.3673 1.3675 15.3112 12.1748 35.9258 5.4372 5.5076 5.4034 5.4288 5.7863 5.4774 5.5343 5.9517 5.7406 6.0217 6.1112 6.1243 6.1735 6.2348 6.2134 6.2640 6.2297 6.3561 6.3554 0.4376 0.9909 0.3938 0.1062 0.1012 1.2294 1.1718 1.0996 1.5643 0.2152 3.2170 4.2803 0.3793 0.0502 1.0119 1.6579 1.6753 1.1062 12.2583 1.6024 0.8681 3.1932 3.0175 0.6583 4.7949 4.4175 2.9370 10.4292 3.3881 12.0072 4.9923 3.8054 3.1161 3.7330 0.7216 8.3217 10.1196 2.9528 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