Gaussian 09 GINC-KIMIK2028 CBGUSER 000273822 EM64L-G09RevD.01 12-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 246.15409999999986 0 1 AuxInfo=1/0/N:19,18,16,17,13,14,9,11,8,6,7,10,15,12,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:34OOO1O1NCC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s5s8;s5s7;s1s3s6;s8;s10;s2s4s9;s13;s14s16;s1;s2;s6;s9;s9;s11;s5;s13;s14;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1755.inp" -scrdir="/scratch/" chk=000273822.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000273822 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 16 16 14 12 12 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 15.9949146 15.9949146 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 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 R34 R35 1 1 2 2 3 4 5 5 5 6 6 6 6 7 7 8 8 9 9 9 10 11 13 13 14 14 16 16 17 18 18 18 19 19 19 12 18 15 19 12 15 10 11 24 7 9 12 20 8 11 10 13 15 21 22 14 23 16 25 17 26 17 27 28 29 30 31 32 33 34 1.3738 1.4532 1.3763 1.4533 1.2081 1.2083 1.4075 1.4045 1.0008 1.4882 1.5402 1.5255 1.1317 1.4442 1.39 1.4353 1.4082 1.5041 1.1127 1.1151 1.4096 1.0814 1.3836 1.0927 1.3834 1.0842 1.4204 1.0885 1.0894 1.0952 1.0942 1.095 1.0947 1.0949 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A59 12 15 10 10 11 7 7 7 9 9 12 6 6 8 7 7 10 6 6 6 15 15 21 5 5 8 5 5 7 1 1 3 8 8 16 10 10 17 2 2 4 13 13 17 14 14 16 1 1 1 29 29 30 2 2 2 32 32 33 1 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 19 11 24 24 9 12 20 12 20 20 8 11 11 10 13 13 15 21 22 21 22 22 8 14 14 7 23 23 3 6 6 16 25 25 17 26 26 4 9 9 17 27 27 16 28 28 29 30 31 30 31 31 32 33 34 33 34 34 117.2328 116.781 108.4821 125.86 125.6552 112.0492 110.1249 109.037 108.2495 108.7666 108.5411 125.1883 127.1636 107.6471 106.8368 134.086 119.0751 110.5122 111.2298 110.5029 108.4282 110.5414 105.5017 107.6419 130.282 122.076 109.3896 122.259 128.3475 122.1833 107.8678 129.9423 118.6589 119.8486 121.4854 117.0733 121.04 121.8867 122.1825 108.3172 129.476 121.5096 119.956 118.5343 121.6027 119.8775 118.5197 102.7347 108.5137 110.4401 111.8917 112.0722 110.855 110.1195 102.6183 108.8956 112.1105 110.8002 111.9646 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 18 18 12 12 12 19 19 15 15 15 11 11 24 24 10 10 24 24 9 9 12 12 20 20 7 7 7 12 12 12 20 20 20 7 7 9 9 20 20 6 6 11 11 6 6 8 8 7 7 13 13 7 7 10 10 6 6 21 21 22 22 5 5 8 8 8 8 25 25 10 10 26 26 13 13 27 27 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 12 12 18 18 18 15 15 19 19 19 10 10 10 10 11 11 11 11 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 8 8 8 8 11 11 11 11 10 10 10 10 13 13 13 13 15 15 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 3 6 29 30 31 4 9 32 33 34 8 14 8 14 7 23 7 23 8 11 8 11 8 11 15 21 22 15 21 22 15 21 22 1 3 1 3 1 3 10 13 10 13 5 23 5 23 5 14 5 14 16 25 16 25 2 4 2 4 2 4 17 26 17 26 17 27 17 27 16 28 16 28 14 28 14 28 2.0041 -178.8412 -165.2196 76.1735 -45.5258 1.7547 -179.8782 -52.2407 -171.7645 69.4358 -0.0977 -179.9791 -179.5345 0.5841 -0.2269 -179.5701 179.2113 -0.1318 92.5075 -87.0747 -146.9449 33.4729 -27.9524 152.4654 -77.2837 162.2238 45.3914 161.0863 40.5938 -76.2386 43.3331 -77.1594 166.0082 126.9601 -53.9731 -110.2324 68.8344 7.665 -173.2681 179.8422 -0.6992 -0.5072 178.9514 -179.9016 -0.6099 0.4567 179.7484 0.3697 -179.7371 -179.1854 0.7078 179.8854 -1.0691 -0.7075 178.338 146.66 -35.1305 -91.1872 87.0223 24.0074 -157.7831 179.6635 -0.3384 -0.2031 179.7951 0.2435 -179.8996 -178.7857 1.0711 -0.2841 179.8596 179.7177 -0.1386 0.2718 -179.87 -179.587 0.2712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 204 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= 10440 NPrTT= 53745 LenC2= 9384 LenP2D= 30520. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.86D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00130 0.00323 0.00633 0.00804 0.00961 0.01408 0.01614 0.01718 0.01787 0.01947 0.01979 0.02009 0.02024 0.02046 0.02076 0.02145 0.02164 0.02202 0.03045 0.03787 0.04211 0.04314 0.04538 0.04930 0.05396 0.05768 0.06235 0.09142 0.10122 0.10186 0.10543 0.10639 0.12885 0.14923 0.15597 0.15979 0.15992 0.15998 0.16000 0.16000 0.16007 0.16020 0.16036 0.16140 0.16217 0.16897 0.18515 0.21757 0.22006 0.22522 0.22835 0.23386 0.24430 0.24528 0.24841 0.24965 0.25094 0.25372 0.27471 0.27637 0.29612 0.30496 0.31020 0.32096 0.32311 0.32440 0.33421 0.34217 0.34250 0.34263 0.34277 0.34315 0.34458 0.34786 0.34950 0.35038 0.35556 0.35804 0.35918 0.36799 0.38082 0.39028 0.41437 0.41544 0.42530 0.43275 0.43718 0.46275 0.46805 0.47198 0.47522 0.48844 0.50106 0.83975 1.00782 RFO step: Lambda=-4.38028901D-09. 1 2 0.00031242 0.00000003 0.00000001 0.00000000 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 R34 R35 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 2.63348 2.80593 2.63304 2.80670 2.37112 2.36936 2.64673 2.64626 1.92257 2.87427 2.95023 2.88513 2.08507 2.74834 2.63942 2.72283 2.68569 2.87015 2.09457 2.07888 2.66957 2.05686 2.66000 2.06957 2.66343 2.07100 2.69740 2.07043 2.07084 2.07613 2.08420 2.08408 2.08424 2.07633 2.08392 2.01911 2.01685 1.90977 2.18939 2.18394 1.96826 1.91077 1.90546 1.90201 1.89106 1.88442 2.21242 2.20474 1.86593 1.87041 2.33674 2.07603 1.93638 1.90871 1.93526 1.87062 1.92776 1.88310 1.86938 2.27627 2.13754 1.90928 2.12363 2.25022 2.14553 1.93966 2.19795 2.07329 2.10373 2.10597 2.04799 2.12423 2.11097 2.14704 1.94262 2.19338 2.11712 2.08688 2.07918 2.11436 2.08481 2.08401 1.82732 1.92092 1.92477 1.94105 1.94284 1.90602 1.92523 1.82762 1.91854 1.94269 1.90685 1.94193 0.03745 -3.09457 -3.12821 1.06745 -1.03659 0.01150 3.13548 -1.03422 -3.12607 1.06960 -0.00227 3.13746 -3.13040 0.00933 -0.00034 -3.13219 3.12785 -0.00401 1.70076 -1.42359 -2.46175 0.69708 -0.40228 2.75655 -1.24704 2.97639 0.90194 2.91053 0.85076 -1.22368 0.86424 -1.19552 3.01322 1.84511 -1.28656 -2.27794 0.87357 -0.22745 2.92406 -3.13118 0.00546 -0.00410 3.13254 3.12993 -0.02232 0.00277 3.13371 0.00390 -3.13601 -3.13361 0.00966 3.13541 -0.02740 -0.01159 3.10879 2.38176 -0.77802 -1.81867 1.30474 0.22847 -2.93131 -3.14073 0.00151 -0.00125 3.14099 0.00566 -3.14055 -3.11469 0.02229 -0.00503 3.13988 3.13592 -0.00235 0.00289 3.14117 -3.13410 0.00417 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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 0.00000 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 0.00000 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 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-0.00003 0.00000 -0.00002 0.00002 -0.00001 -0.00003 0.00003 0.00002 -0.00002 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00002 -0.00003 0.00000 -0.00001 0.00002 -0.00002 -0.00013 -0.00013 -0.00015 0.00002 0.00001 -0.00022 -0.00019 -0.00021 -0.00001 0.00009 -0.00006 0.00004 -0.00001 0.00004 0.00004 0.00009 0.00035 0.00027 0.00036 0.00028 0.00029 0.00022 -0.00002 0.00002 -0.00003 0.00000 0.00003 -0.00001 0.00000 0.00004 -0.00001 -0.00003 -0.00006 -0.00001 -0.00004 0.00003 -0.00001 -0.00009 -0.00021 -0.00003 -0.00015 0.00009 0.00004 0.00002 -0.00003 0.00002 -0.00007 0.00012 0.00003 0.00006 0.00013 -0.00007 0.00000 0.00014 0.00013 0.00014 0.00013 0.00013 0.00012 -0.00009 -0.00014 0.00003 -0.00002 0.00006 0.00002 -0.00001 -0.00005 -0.00005 -0.00002 0.00000 0.00003 0.00000 -0.00002 0.00004 0.00002 2.63343 2.80592 2.63305 2.80668 2.37113 2.36935 2.64673 2.64625 1.92258 2.87432 2.95016 2.88519 2.08505 2.74834 2.63943 2.72281 2.68572 2.87019 2.09457 2.07888 2.66959 2.05686 2.65999 2.06957 2.66341 2.07101 2.69743 2.07043 2.07084 2.07614 2.08421 2.08409 2.08425 2.07633 2.08392 2.01910 2.01683 1.90977 2.18939 2.18394 1.96828 1.91073 1.90545 1.90202 1.89109 1.88439 2.21243 2.20473 1.86592 1.87042 2.33674 2.07602 1.93637 1.90873 1.93528 1.87058 1.92774 1.88312 1.86938 2.27625 2.13755 1.90928 2.12364 2.25021 2.14556 1.93966 2.19792 2.07328 2.10371 2.10599 2.04798 2.12420 2.11100 2.14706 1.94260 2.19337 2.11712 2.08691 2.07915 2.11436 2.08484 2.08398 1.82732 1.92092 1.92476 1.94106 1.94283 1.90604 1.92523 1.82764 1.91856 1.94266 1.90685 1.94192 0.03747 -3.09459 -3.12834 1.06731 -1.03674 0.01153 3.13550 -1.03444 -3.12626 1.06939 -0.00228 3.13755 -3.13046 0.00937 -0.00035 -3.13215 3.12789 -0.00392 1.70111 -1.42332 -2.46140 0.69736 -0.40199 2.75677 -1.24705 2.97641 0.90191 2.91053 0.85080 -1.22370 0.86425 -1.19548 3.01321 1.84509 -1.28662 -2.27795 0.87353 -0.22742 2.92406 -3.13127 0.00525 -0.00413 3.13239 3.13002 -0.02228 0.00279 3.13368 0.00393 -3.13607 -3.13349 0.00969 3.13547 -0.02727 -0.01166 3.10878 2.38190 -0.77789 -1.81853 1.30487 0.22859 -2.93119 -3.14081 0.00137 -0.00122 3.14097 0.00572 -3.14053 -3.11470 0.02224 -0.00508 3.13985 3.13593 -0.00233 0.00290 3.14115 -3.13406 0.00419 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.001241 0.000312 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.669883e-09 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 R34 R35 1 1 2 2 3 4 5 5 5 6 6 6 6 7 7 8 8 9 9 9 10 11 13 13 14 14 16 16 17 18 18 18 19 19 19 12 18 15 19 12 15 10 11 24 7 9 12 20 8 11 10 13 15 21 22 14 23 16 25 17 26 17 27 28 29 30 31 32 33 34 1.3936 1.4848 1.3933 1.4852 1.2547 1.2538 1.4006 1.4003 1.0174 1.521 1.5612 1.5267 1.1034 1.4544 1.3967 1.4409 1.4212 1.5188 1.1084 1.1001 1.4127 1.0884 1.4076 1.0952 1.4094 1.0959 1.4274 1.0956 1.0958 1.0986 1.1029 1.1028 1.1029 1.0987 1.1028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A59 12 15 10 10 11 7 7 7 9 9 12 6 6 8 7 7 10 6 6 6 15 15 21 5 5 8 5 5 7 1 1 3 8 8 16 10 10 17 2 2 4 13 13 17 14 14 16 1 1 1 29 29 30 2 2 2 32 32 33 1 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 19 11 24 24 9 12 20 12 20 20 8 11 11 10 13 13 15 21 22 21 22 22 8 14 14 7 23 23 3 6 6 16 25 25 17 26 26 4 9 9 17 27 27 16 28 28 29 30 31 30 31 31 32 33 34 33 34 34 115.6867 115.5571 109.4218 125.443 125.1303 112.7728 109.4788 109.1751 108.9771 108.3496 107.9692 126.7624 126.3221 106.9098 107.1665 133.8855 118.9475 110.9466 109.3609 110.8822 107.1785 110.4526 107.8938 107.1077 130.4204 122.4718 109.3937 121.6752 128.9284 122.93 111.1344 125.9331 118.7906 120.5348 120.6632 117.341 121.7095 120.9496 123.0165 111.3038 125.6712 121.3018 119.5692 119.1285 121.1439 119.4508 119.405 104.6975 110.0609 110.2815 111.2142 111.3168 109.2069 110.3075 104.7151 109.924 111.3079 109.2543 111.2643 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 18 18 12 12 12 19 19 15 15 15 11 11 24 24 10 10 24 24 9 9 12 12 20 20 7 7 7 12 12 12 20 20 20 7 7 9 9 20 20 6 6 11 11 6 6 8 8 7 7 13 13 7 7 10 10 6 6 21 21 22 22 5 5 8 8 8 8 25 25 10 10 26 26 13 13 27 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 12 12 18 18 18 15 15 19 19 19 10 10 10 10 11 11 11 11 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 8 8 8 8 11 11 11 11 10 10 10 10 13 13 13 13 15 15 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 3 6 29 30 31 4 9 32 33 34 8 14 8 14 7 23 7 23 8 11 8 11 8 11 15 21 22 15 21 22 15 21 22 1 3 1 3 1 3 10 13 10 13 5 23 5 23 5 14 5 14 16 25 16 25 2 4 2 4 2 4 17 26 17 26 17 27 17 27 16 28 16 28 14 28 14 2.1458 -177.3058 -179.2331 61.1601 -59.3922 0.6591 179.6499 -59.2565 -179.1104 61.2834 -0.1299 179.7633 -179.3586 0.5346 -0.0193 -179.4612 179.2124 -0.2296 97.4465 -81.5658 -141.0481 39.9396 -23.0491 157.9386 -71.4499 170.5344 51.6775 166.7608 48.745 -70.1118 49.5174 -68.4984 172.6448 105.7172 -73.7144 -130.5165 50.0519 -13.032 167.5364 -179.4033 0.313 -0.235 179.4813 179.3317 -1.2788 0.1587 179.5483 0.2236 -179.68 -179.5428 0.5536 179.6459 -1.5699 -0.6639 178.1203 136.4647 -44.577 -104.202 74.7562 13.0901 -167.9516 -179.9504 0.0865 -0.0714 179.9654 0.3243 -179.9401 -178.4583 1.2772 -0.2883 179.9018 179.6751 -0.1348 0.1658 179.9758 -179.5709 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 246.15409999999986 AuxInfo=1/0/N:19,18,16,17,13,14,9,11,8,6,7,10,15,12,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:34OOO1O1NCC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s5s8;s5s7;s1s3s6;s8;s10;s2s4s9;s13;s14s16;s1;s2;s6;s9;s9;s11;s5;s13;s14;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.590473 0.000000 2.261548 5.360129 0.000000 4.639210 2.263986 5.283798 0.000000 5.359892 5.517642 4.345056 5.497531 0.000000 2.345307 3.615160 2.480549 2.942288 3.727694 0.000000 3.450536 4.012975 3.033477 3.560021 2.280540 1.488211 0.000000 4.533160 4.307543 4.454398 3.551111 2.294663 2.603402 1.444225 0.000000 3.327695 2.336172 3.125168 2.456201 4.518176 1.540177 2.511542 3.461301 0.000000 5.569871 5.256522 5.076205 4.872839 1.407476 3.754098 2.312274 1.435279 4.563530 0.000000 4.135221 4.832635 2.974796 4.835564 1.404512 2.577972 1.389956 2.287984 3.398320 2.281881 0.000000 1.373759 4.805351 1.208083 4.312336 4.294729 1.525528 2.470684 3.791429 2.484140 4.693573 2.961411 0.000000 5.091487 4.398392 5.506416 3.111642 3.619133 3.287995 2.626572 1.408229 3.981009 2.451034 3.681415 4.634057 0.000000 6.832278 6.133237 6.475693 5.665039 2.556049 5.038969 3.662053 2.489122 5.788860 1.409587 3.665485 6.050964 2.868439 0.000000 4.414209 1.376324 4.579292 1.208268 5.046557 2.501573 3.150713 3.503195 1.504080 4.700576 4.241371 3.797596 3.527756 5.672430 0.000000 6.404787 5.374865 6.775161 4.198482 4.155707 4.650764 3.812443 2.401342 5.294630 2.769622 4.619301 5.959282 1.383618 2.447559 4.699278 0.000000 7.161099 6.160330 7.186097 5.359939 3.743431 5.370514 4.213427 2.801453 6.064622 2.382377 4.612249 6.557188 2.446646 1.383390 5.644437 1.420367 0.000000 1.453166 6.887478 2.696017 6.052208 6.337506 3.716588 4.693183 5.830688 4.591296 6.725428 5.106800 2.413700 6.464535 7.997413 5.780727 7.739386 8.417284 0.000000 6.817968 1.453274 6.770349 2.688993 6.441014 4.834319 5.104020 5.048896 3.700844 5.943588 5.977262 6.137205 4.798684 6.551651 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7.076678 7.881764 4.943621 8.112198 6.303111 7.749760 9.282522 9.269706 8.773393 0.000000 7.953494 2.059666 7.223444 3.797171 6.614160 5.639795 5.700885 5.744346 4.463801 6.342087 6.252932 6.907418 5.785296 6.936219 3.313015 6.410101 6.953764 9.265376 1.098746 5.923978 4.982498 4.358727 6.683634 7.246183 5.659128 7.616238 6.767369 7.651975 9.972045 9.629417 9.308248 1.817805 0.000000 7.222812 2.130328 6.953441 2.731964 5.829291 4.906085 4.821105 4.506069 4.132149 5.222687 5.616634 6.363495 4.231266 5.668531 2.732161 4.742086 5.435055 8.647346 1.102761 4.949629 4.816829 4.358860 6.301705 6.582070 4.081925 6.470698 4.995770 6.110263 9.226072 9.025734 8.883149 1.798526 1.817192 0.000000 0.4046260 0.3045525 0.2160973 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= 214 214 214 214 214 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 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= 10440 NPrTT= 53745 LenC2= 9361 LenP2D= 30352. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.43D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 214 214 215 215 215 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -896.655836972819 -896.607892896981 0.047944075838 -896.890377410723 -0.282484513743 -896.912156446397 -0.021779035673 -897.003554586249 -0.091398139852 -897.007823604283 -0.004269018034 -897.008375925121 -0.000552320838 -897.008492880068 -0.000116954947 -897.008499113500 -0.000006233432 -897.008548105997 -0.000048992497 -897.008547989565 0.000000116433 -897.008548411545 -0.000000421980 -897.008548619756 -0.000000208212 -897.008548664797 -0.000000045041 -897.008548666671 -0.000000001874 -897.008548666668 0.000000000003 -897.008548666692 -0.000000000024 -897.008548667 17 8.937398511441e+02 -4.953428317220e+03 1.734193290132e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.04574807e-01 1.59823556e-02 6.23890275e-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 8 8 7 6 6 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 0.002521372 -0.004200566 -0.018877761 -0.005766021 -0.000616117 0.017540732 -0.012538669 0.015265286 0.065966900 0.019705813 0.006682221 -0.063748465 -0.008443171 -0.008435012 -0.019671575 -0.006138172 0.006313623 -0.012392012 0.008418262 0.000861637 0.001478162 0.001785072 0.004517249 0.011471507 -0.009069119 0.002267554 0.010854713 -0.000377870 0.002725562 0.007353257 0.006344405 0.000584428 0.002659504 0.016890622 -0.020949040 -0.057433410 -0.015338795 0.000250982 -0.005134789 -0.007920570 0.007110296 0.014373557 -0.021687164 -0.004655711 0.054167332 0.013230564 -0.003407917 -0.006216025 0.008658694 -0.007023633 -0.014295021 -0.004670426 0.002043620 -0.005423982 -0.000804587 -0.006010712 0.003353726 -0.004850694 0.000212262 0.016572815 0.002589011 -0.000366040 -0.003165571 0.000853149 -0.000220468 -0.008963458 -0.001883700 0.002016028 0.003594822 0.006978858 0.005029125 0.012253093 0.000478512 -0.000586305 -0.001759501 0.006475231 0.001555836 0.004627806 0.000990200 -0.002000042 -0.004388771 0.004628699 -0.000616834 -0.000469904 -0.004140446 0.005543248 -0.000542379 -0.000690708 0.007088227 0.001955969 -0.004193813 0.001819877 0.003708229 -0.000050153 -0.003525120 -0.005367977 0.002468555 -0.006386739 -0.001431982 0.005547057 -0.002886804 -0.002649539 0.065966900 0.014342621 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -897.023624413768 -897.023632077254 -0.000007663486 -897.023632061034 0.000000016220 -897.023632104003 -0.000000042969 -897.023632113451 -0.000000009447 -897.023632115411 -0.000000001960 -897.023632115493 -0.000000000082 -897.023632115514 -0.000000000021 -897.023632116 8 8.927974168125e+02 -4.921411062336e+03 1.718787812405e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.810858 -18.808237 -18.762604 -18.759840 -14.043570 -10.030025 -10.028601 -9.951637 -9.948357 -9.935689 -9.931399 -9.930568 -9.917246 -9.904767 -9.903038 -9.901534 -9.897483 -9.893713 -9.891771 -1.010717 -1.007884 -0.932200 -0.929481 -0.896888 -0.761058 -0.752398 -0.703893 -0.679608 -0.663766 -0.654697 -0.644606 -0.605733 -0.561618 -0.540325 -0.523918 -0.510137 -0.488785 -0.481583 -0.465269 -0.439747 -0.435261 -0.424251 -0.421466 -0.418195 -0.413309 -0.408689 -0.392580 -0.385078 -0.382392 -0.375616 -0.374188 -0.366337 -0.359663 -0.346826 -0.339201 -0.326946 -0.314945 -0.309493 -0.305897 -0.302351 -0.291298 -0.289960 -0.260611 -0.257571 -0.242626 -0.230549 -0.227251 -0.198297 -0.178158 -0.050931 -0.046983 -0.040269 -0.007149 0.021615 0.040009 0.047383 0.051939 0.085599 0.094685 0.109159 0.113923 0.117154 0.120135 0.129428 0.137709 0.144045 0.148702 0.155796 0.159959 0.163600 0.166369 0.170472 0.173183 0.181441 0.186238 0.190161 0.199016 0.202338 0.213189 0.218744 0.223834 0.228306 0.233538 0.240965 0.246734 0.262072 0.268857 0.279476 0.281246 0.286547 0.288314 0.290856 0.303237 0.311341 0.322503 0.324820 0.333424 0.347941 0.349845 0.358008 0.360787 0.364261 0.374294 0.383668 0.392302 0.398737 0.403959 0.406529 0.415683 0.419443 0.430330 0.449477 0.453769 0.465767 0.470123 0.477582 0.486858 0.489315 0.508131 0.524867 0.541625 0.545562 0.553758 0.558557 0.584495 0.589960 0.595628 0.617200 0.626196 0.640621 0.651119 0.679371 0.699819 0.712011 0.725474 0.745234 0.748707 0.755884 0.773322 0.785426 0.821630 0.829827 0.845079 0.853463 0.858162 0.862102 0.868323 0.892009 0.915132 0.932351 0.941584 0.963396 0.979721 0.981637 1.000555 1.006380 1.014565 1.041918 1.049303 1.052392 1.075147 1.082576 1.094702 1.114842 1.117892 1.128963 1.155203 1.173812 1.192055 1.226606 1.241668 1.282222 1.319495 1.367945 1.460132 1.471246 1.491281 1.674565 1.691406 1.735673 1.751827 22.295515 22.410254 22.478929 22.502924 22.508215 22.530530 22.584793 22.590724 22.626279 22.658543 22.685834 22.692196 22.760193 22.806327 31.500622 41.495130 41.512266 41.552126 41.567267 29.115869 29.115891 29.116910 29.116866 22.045281 15.956129 15.957200 15.958425 15.958381 15.954136 15.956090 15.955194 15.955262 15.954144 15.955374 15.952550 15.956693 15.954607 15.956223 2.488014 2.493434 2.821212 2.823636 1.823837 1.565254 1.504649 1.611779 1.644691 1.677811 1.652915 1.652645 1.589522 1.492421 1.578861 1.590206 1.868556 1.504306 1.543706 1.341199 1.412684 1.338224 1.378103 1.381274 1.419695 1.965260 1.795528 1.381664 1.453835 1.322580 1.316200 1.520796 1.234996 1.506342 1.468812 1.603648 1.477656 1.504874 1.685845 1.949081 2.141205 1.249983 1.423429 2.311657 2.287779 1.292407 2.300498 2.444145 1.271142 1.399488 2.321539 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13243 0.85924 0.95615 0.88935 1.19297 1.04151 1.17363 0.40390 0.23284 0.37204 1.13244 0.85923 0.95633 0.88808 1.20882 1.01046 1.18852 0.42448 0.19505 0.39609 1.13252 0.85916 0.97378 0.86247 1.07882 1.22943 1.07054 0.36182 0.42772 0.25654 1.13253 0.85915 0.97470 0.86134 1.05762 1.26774 1.05255 0.37471 0.44540 0.22976 1.15912 0.83116 0.82539 0.72849 0.97906 1.13309 1.00996 0.12586 0.42612 0.19524 1.17424 0.81398 0.71865 0.68497 0.86187 0.84018 0.95367 0.04053 0.03920 0.18545 1.17427 0.81396 0.74067 0.39981 0.88058 0.85585 0.88408 -0.20865 0.21476 -0.13768 1.17431 0.81382 0.74875 0.49397 0.89034 0.82496 0.90948 -0.10520 0.19380 -0.02996 1.17425 0.81411 0.72800 0.67195 0.90364 0.83747 0.94236 0.16586 0.07843 0.20695 1.17433 0.81395 0.75950 0.31175 0.94550 0.82735 0.81980 -0.10598 0.18549 0.02879 1.17434 0.81412 0.75037 0.54922 0.81398 0.84222 0.94165 0.12330 0.24187 0.17461 1.17468 0.81379 0.80304 0.30227 0.78171 0.83250 0.80828 0.14323 0.08809 0.05345 1.17437 0.81401 0.75118 0.56222 0.93410 0.77960 0.90243 0.11036 0.21955 0.14389 1.17433 0.81416 0.74563 0.52967 0.90744 0.81143 0.91302 0.08427 0.24410 0.12950 1.17468 0.81391 0.80880 0.25387 0.75226 0.83888 0.83198 0.14096 0.05464 0.06037 1.17440 0.81415 0.75127 0.52921 0.90817 0.79146 0.90900 -0.01003 0.25201 0.15217 1.17441 0.81418 0.75375 0.52695 0.93231 0.78230 0.88648 0.12351 0.22125 0.00139 1.17437 0.81432 0.75188 0.67256 0.88698 0.76699 0.97561 0.15575 0.10909 0.19538 1.17437 0.81431 0.75171 0.67490 0.91883 0.76056 0.94989 0.17345 0.11073 0.17830 0.50801 0.21025 0.50614 0.25174 0.50736 0.22269 0.51049 0.19502 0.49379 0.20033 0.51267 0.22854 0.51502 0.25842 0.51625 0.26174 0.51623 0.26333 0.51287 0.25064 0.51001 0.24888 0.50966 0.24851 0.50977 0.25009 0.51314 0.25369 0.50911 0.24150 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 O O N C C 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 -0.254067 -0.259489 -0.252805 -0.255486 -0.413495 -0.312742 0.382349 0.085739 -0.523013 0.239511 -0.425674 0.198970 -0.391696 -0.353561 0.269646 -0.271796 -0.216540 -0.502934 -0.507051 0.281734 0.242118 0.269957 0.294496 0.305889 0.258796 0.226565 0.222006 0.220443 0.236489 0.241110 0.241829 0.240146 0.233171 0.249385 0.00000 2.29556757e-01 2.11205351e-01 7.39515098e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5835 0.5368 1.8797 2.0400 -101.1017 -94.0690 -108.8213 -4.1031 9.5567 1.2283 0.2289 7.2617 -7.4906 -4.1031 9.5567 1.2283 56.0852 -9.1862 24.4054 -23.6997 29.8728 -12.5516 53.9567 23.5116 -0.3298 27.5059 -3193.3518 -2136.9229 -784.0503 127.8315 142.6235 68.6752 -158.8965 83.1543 -101.9820 -940.7164 -711.0351 -608.3824 -45.1243 72.9913 86.0565 0 -897.0236321 8.616E-9 7.85E-6 0.1701922,5.3988873,-5.5690795,-3.0505242,7.1051839,0.9132358 C01 [X(C14H15N1O4)] 0.2295568 0.2112054 0.7395151 @ -0.000001659 -0.000005386 0.000008780 -0.000001493 -0.000016380 0.000010335 -0.000005522 -0.000002622 0.000011209 0.000000524 -0.000000316 0.000001208 -0.000001803 -0.000000494 -0.000004271 -0.000012989 -0.000033329 -0.000008141 0.000009067 0.000000123 -0.000001289 0.000000475 0.000011823 0.000010782 0.000002664 0.000028263 0.000005727 -0.000010165 0.000005971 -0.000007145 0.000004257 -0.000003237 0.000007507 -0.000003260 0.000024678 -0.000019768 0.000009483 -0.000010597 -0.000006855 0.000007797 -0.000006112 -0.000006556 0.000004278 0.000001817 -0.000017672 -0.000015844 0.000002176 -0.000005457 0.000006471 0.000006701 0.000013837 0.000004620 -0.000008223 0.000000429 0.000000707 0.000013710 0.000004545 -0.000000025 0.000001506 0.000005518 -0.000000101 -0.000004740 -0.000001434 0.000002369 -0.000003024 -0.000000906 -0.000001036 0.000000422 -0.000000672 0.000000933 0.000000822 0.000003072 -0.000000958 0.000002177 0.000000773 -0.000001206 0.000004543 0.000002936 0.000003644 0.000000411 0.000000173 -0.000000264 0.000000134 -0.000003543 -0.000002149 -0.000000595 -0.000001277 0.000000385 -0.000000177 0.000000167 -0.000004093 -0.000002655 -0.000000643 -0.000000280 -0.000003157 -0.000000220 0.000002571 -0.000002861 0.000000432 0.000002604 -0.000001373 -0.000001581 246.15409999999986 AuxInfo=1/0/N:19,18,16,17,13,14,9,11,8,6,7,10,15,12,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:34OOO1O1NCC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s5s8;s5s7;s1s3s6;s8;s10;s2s4s9;s13;s14s16;s1;s2;s6;s9;s9;s11;s5;s13;s14;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000273822 EM64L-G09RevD.01 12-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H15NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.15409999999986 0 1 AuxInfo=1/0/N:19,18,16,17,13,14,9,11,8,6,7,10,15,12,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:34OOO1O1NCC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s5s8;s5s7;s1s3s6;s8;s10;s2s4s9;s13;s14s16;s1;s2;s6;s9;s9;s11;s5;s13;s14;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2642.inp" -scrdir="/scratch/" chk=000273822-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 000273822 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 16 16 14 12 12 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 15.9949146 15.9949146 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 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000145 0.000042 0.100783 0.029661 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.186571e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1412.8022351240 220 516 220 69 69 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 0 246.15409999999986 AuxInfo=1/0/N:19,18,16,17,13,14,9,11,8,6,7,10,15,12,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:34OOO1O1NCC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s5s8;s5s7;s1s3s6;s8;s10;s2s4s9;s13;s14s16;s1;s2;s6;s9;s9;s11;s5;s13;s14;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.910279 0.000000 2.327564 5.236128 0.000000 4.923263 2.327496 5.239730 0.000000 5.157948 5.301260 4.530400 5.520605 0.000000 2.409829 3.637021 2.480667 2.988801 3.757106 0.000000 3.344986 3.937250 3.153679 3.609501 2.282695 1.521000 0.000000 4.373651 4.304859 4.584975 3.686917 2.285828 2.660162 1.454361 0.000000 3.577489 2.405396 2.993780 2.469774 4.545710 1.561192 2.566915 3.583129 0.000000 5.364695 5.152280 5.247348 4.973490 1.400588 3.810323 2.329854 1.440857 4.658346 0.000000 4.004320 4.632679 3.156371 4.840565 1.400338 2.604026 1.396720 2.290782 3.403125 2.286249 0.000000 1.393580 4.864368 1.254742 4.370637 4.318141 1.526744 2.488590 3.801414 2.513658 4.713716 3.003189 0.000000 4.953055 4.549933 5.617243 3.353610 3.622618 3.355514 2.645883 1.421208 4.157152 2.465394 3.697460 4.639812 0.000000 6.603730 6.065979 6.650043 5.804894 2.554032 5.104185 3.684125 2.501467 5.908719 1.412675 3.671789 6.068510 2.887666 0.000000 4.720505 1.393342 4.482839 1.253809 4.988723 2.537621 3.156721 3.599022 1.518821 4.736580 4.169812 3.853152 3.742508 5.747172 0.000000 6.247528 5.537681 6.923196 4.461019 4.175450 4.742203 3.855132 2.434778 5.494483 2.796687 4.653746 5.984991 1.407613 2.470817 4.929620 0.000000 6.962163 6.216582 7.363006 5.568884 3.766179 5.460348 4.257143 2.833810 6.239017 2.410613 4.645333 6.587728 2.471159 1.409425 5.807249 1.427403 0.000000 1.484835 7.207738 2.734527 6.359899 6.096257 3.784341 4.595787 5.676669 4.814786 6.495720 4.950303 2.437338 6.342916 7.733695 6.085634 7.583366 8.197293 0.000000 7.141936 1.485240 6.678448 2.732580 6.201646 4.860162 5.021920 5.017870 3.778433 5.803216 5.776556 6.205540 4.922552 6.437178 2.435753 5.631297 6.343505 8.506038 0.000000 2.397486 3.994214 3.315749 2.640849 4.405073 1.103373 2.152516 2.791528 2.177003 4.142099 3.445911 2.141909 3.018968 5.275514 2.681405 4.412897 5.360595 3.880246 5.004235 0.000000 3.524875 3.002475 3.067039 2.869539 5.556487 2.193901 3.505820 4.563216 1.108400 5.700653 4.327710 2.658592 5.021596 6.959078 2.128328 6.389562 7.233463 4.615050 4.302981 2.562751 0.000000 4.139702 2.438540 2.887927 3.330665 4.312225 2.207241 2.774472 3.903273 1.100098 4.695791 3.157947 2.851805 4.727487 5.984995 2.164423 5.985345 6.519822 5.209215 3.918985 3.095397 1.785514 0.000000 4.054837 5.027166 2.646884 5.484191 2.178616 3.005611 2.246337 3.358254 3.620592 3.315375 1.088444 2.938033 4.746123 4.657478 4.653276 5.740661 5.706329 4.746394 6.303051 3.993062 4.394122 3.145310 0.000000 5.943230 6.069058 5.120934 6.485334 1.017382 4.686872 3.258935 3.270400 5.407729 2.156231 2.153054 5.091046 4.551774 2.916985 5.889917 4.933611 4.280003 6.735934 6.947679 5.388771 6.403600 5.037309 2.559062 0.000000 4.675577 4.338731 5.591495 2.649938 4.476687 3.174895 2.987779 2.191069 3.867672 3.465918 4.263406 4.497931 1.095168 3.982560 3.329184 2.180170 3.464659 6.119426 4.675376 2.540043 4.559950 4.646669 5.224849 5.456144 0.000000 7.434578 6.875077 7.311532 6.824988 2.899932 6.005397 4.523211 3.499106 6.781938 2.196405 4.220235 6.859338 3.983578 1.095926 6.679886 3.467469 2.185470 8.466578 7.232611 6.271168 7.850780 6.732461 5.078086 2.875680 5.078417 0.000000 6.897877 6.057840 7.773562 4.738924 5.270031 5.483451 4.789429 3.429948 6.163698 3.892088 5.695817 6.756422 2.168836 3.451704 5.429526 1.095622 2.181830 8.251086 5.943876 4.985263 6.973007 6.758488 6.777200 6.024672 2.506913 4.358258 0.000000 8.004455 7.119327 8.449682 6.474546 4.698169 6.548335 5.351298 3.929420 7.299303 3.409507 5.682482 7.673864 3.453523 2.169362 6.781130 2.185023 1.095839 9.219115 7.091559 6.407328 8.291000 7.574555 6.724765 5.073710 4.356507 2.511881 2.498757 0.000000 2.059010 7.925115 3.798537 6.800251 6.809319 4.467127 5.278128 6.182199 5.570748 7.054663 5.762191 3.313776 6.663111 8.195342 6.708675 7.838390 8.526460 1.098643 9.141454 4.312824 5.329929 6.098340 5.680191 7.476579 6.359144 8.958195 8.402876 9.500901 0.000000 2.131815 7.594958 2.743502 6.940490 5.723775 4.124611 4.611705 5.695844 5.242245 6.286216 4.669485 2.735395 6.532414 7.510326 6.566624 7.696219 8.125937 1.102913 8.930867 4.401212 5.212001 5.463318 4.348506 6.229690 6.490463 8.128059 8.455494 9.129378 1.816689 0.000000 2.134541 7.257759 2.696421 6.596051 6.716106 4.149735 5.145220 6.356973 4.861714 7.208616 5.458317 2.725991 7.055036 8.511495 6.214268 8.360993 9.007140 1.102849 8.605606 4.347793 4.456602 5.175008 5.106606 7.337464 6.768344 9.246523 9.030546 10.057209 1.817749 1.798055 0.000000 7.365953 2.135285 7.109846 2.701480 7.077415 5.251203 5.656314 5.674283 4.126037 6.616463 6.557089 6.559576 5.401337 7.251437 2.723462 6.138920 7.020028 8.725536 1.102932 5.223430 4.409635 4.454249 7.076678 7.881765 4.943621 8.112198 6.303111 7.749759 9.282522 9.269707 8.773393 0.000000 7.953494 2.059666 7.223443 3.797171 6.614160 5.639794 5.700884 5.744345 4.463801 6.342087 6.252931 6.907418 5.785296 6.936218 3.313014 6.410100 6.953764 9.265376 1.098746 5.923978 4.982497 4.358727 6.683633 7.246183 5.659128 7.616238 6.767368 7.651974 9.972045 9.629417 9.308247 1.817806 0.000000 7.222812 2.130327 6.953440 2.731964 5.829291 4.906084 4.821105 4.506069 4.132148 5.222687 5.616633 6.363495 4.231267 5.668531 2.732161 4.742086 5.435055 8.647346 1.102760 4.949630 4.816828 4.358860 6.301705 6.582070 4.081925 6.470698 4.995770 6.110263 9.226072 9.025734 8.883148 1.798526 1.817192 0.000000 C14H15NO4 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 0 246.15409999999986 AuxInfo=1/0/N:19,18,16,17,13,14,9,11,8,6,7,10,15,12,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:34OOO1O1NCC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s5s8;s5s7;s1s3s6;s8;s10;s2s4s9;s13;s14s16;s1;s2;s6;s9;s9;s11;s5;s13;s14;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4046261 0.3045525 0.2160973 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= 10440 NPrTT= 53745 LenC2= 9361 LenP2D= 30352. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.43D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 214 214 214 214 214 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -896.671119141814 -896.540330111816 0.130789029998 -896.889345781423 -0.349015669607 -896.839009754483 0.050336026940 -896.977896202851 -0.138886448369 -897.022494385114 -0.044598182263 -897.023277283322 -0.000782898208 -897.023589773557 -0.000312490235 -897.023606033059 -0.000016259502 -897.023623100951 -0.000017067892 -897.023620246408 0.000002854543 -897.023623834716 -0.000003588309 -897.023623803365 0.000000031351 -897.023623859691 -0.000000056326 -897.023623862303 -0.000000002612 -897.023623862680 -0.000000000377 -897.023623862732 -0.000000000051 -897.023623862696 0.000000000036 -897.023623863 18 8.927974788687e+02 -4.921411374596e+03 1.718788036741e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063847. IVT= 166822 IEndB= 166822 NGot= 939524096 MDV= 643857070 LenX= 643857070 LenY= 643808229 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= 24310 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= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907137. 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= 24310 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= 1.04D-14 1.00D-09 XBig12= 3.39D+02 9.54D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 1.67D+02 2.73D+00. 102 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 5.31D-01 5.81D-02. 102 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 3.30D-04 1.93D-03. 76 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 3.78D-08 2.00D-05. 7 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 5.62D-12 3.47D-07. 2 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 1.80D-15 2.71D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 493 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.553 9.824 141.695 16.584 -10.897 154.259 344.829 32.236 220.389 61.788 -43.785 363.033 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2607.700S 2018-03-12T23:07:58.000+01:00 -18.81086 -18.80823 -18.76260 -18.75984 -14.04358 -10.03002 -10.02860 -9.95164 -9.94836 -9.93568 -9.93139 -9.93058 -9.91724 -9.90478 -9.90303 -9.90153 -9.89747 -9.89370 -9.89176 -1.01072 -1.00788 -0.93220 -0.92948 -0.89689 -0.76105 -0.75239 -0.70389 -0.67961 -0.66377 -0.65470 -0.64461 -0.60573 -0.56162 -0.54032 -0.52392 -0.51014 -0.48878 -0.48158 -0.46527 -0.43974 -0.43526 -0.42425 -0.42146 -0.41819 -0.41331 -0.40869 -0.39258 -0.38508 -0.38239 -0.37561 -0.37419 -0.36634 -0.35966 -0.34683 -0.33920 -0.32694 -0.31494 -0.30949 -0.30590 -0.30235 -0.29129 -0.28995 -0.26061 -0.25757 -0.24263 -0.23055 -0.22725 -0.19830 -0.17816 -0.05092 -0.04698 -0.04027 -0.00714 0.02162 0.04001 0.04739 0.05194 0.08561 0.09470 0.10919 0.11393 0.11716 0.12014 0.12943 0.13773 0.14406 0.14870 0.15580 0.15995 0.16359 0.16637 0.17047 0.17318 0.18144 0.18624 0.19018 0.19902 0.20234 0.21321 0.21876 0.22387 0.22831 0.23355 0.24097 0.24673 0.26207 0.26885 0.27955 0.28125 0.28655 0.28834 0.29092 0.30326 0.31137 0.32251 0.32481 0.33344 0.34798 0.34982 0.35801 0.36077 0.36425 0.37433 0.38368 0.39229 0.39879 0.40404 0.40654 0.41568 0.41945 0.43030 0.44948 0.45377 0.46576 0.47012 0.47756 0.48684 0.48936 0.50813 0.52488 0.54164 0.54558 0.55380 0.55854 0.58446 0.58993 0.59558 0.61721 0.62619 0.64061 0.65109 0.67936 0.69978 0.71201 0.72547 0.74522 0.74870 0.75588 0.77331 0.78542 0.82161 0.82981 0.84509 0.85348 0.85817 0.86213 0.86833 0.89202 0.91514 0.93236 0.94162 0.96338 0.97972 0.98164 1.00061 1.00640 1.01458 1.04190 1.04931 1.05240 1.07515 1.08255 1.09470 1.11485 1.11786 1.12898 1.15522 1.17383 1.19206 1.22665 1.24174 1.28222 1.31953 1.36795 1.46013 1.47121 1.49129 1.67457 1.69141 1.73569 1.75184 22.29552 22.41025 22.47893 22.50292 22.50822 22.53053 22.58480 22.59073 22.62628 22.65854 22.68584 22.69220 22.76019 22.80633 31.50061 41.49513 41.51227 41.55213 41.56727 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 O O N C C 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 -0.254080 -0.259544 -0.252796 -0.255517 -0.413535 -0.312806 0.382410 0.085698 -0.523022 0.239626 -0.425623 0.199067 -0.391702 -0.353628 0.269773 -0.271768 -0.216582 -0.502914 -0.507057 0.281742 0.242119 0.269960 0.294428 0.305902 0.258781 0.226560 0.221989 0.220428 0.236483 0.241110 0.241821 0.240140 0.233180 0.249358 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O N C C C C C C C C C C C C C C -0.254080 -0.259544 -0.252796 -0.255517 -0.107633 -0.031064 0.382410 0.085698 -0.010944 0.239626 -0.131195 0.199067 -0.132921 -0.127067 0.269773 -0.049779 0.003846 0.216499 0.215621 0.00000 -5.15049690e-02 -3.80656534e-01 7.04819721e-01 2.05553204e+02 9.82355989e+00 1.41695054e+02 1.65840596e+01 -1.08966314e+01 1.54259126e+02 -7.3297 0.0005 0.0006 0.0009 4.8390 6.9370 12.3272 23.0421 30.8814 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 12.1054 22.9920 30.7792 53.3748 76.5433 79.7822 91.8505 101.5049 116.6145 141.2765 171.2713 205.0601 214.5952 218.5188 236.8962 257.1808 286.0076 343.9194 377.5281 424.9161 449.3014 459.6288 524.1130 547.0055 570.8458 575.8178 592.1213 638.3564 645.6556 682.1229 707.1758 744.6502 751.1583 763.3393 771.6927 817.9205 828.0412 852.3784 868.4756 885.8891 934.8205 945.6008 952.3368 961.1365 973.3510 1012.7736 1041.8066 1061.6072 1097.6033 1112.4664 1112.6692 1120.9828 1130.7507 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