Gaussian 09 GINC-KIMIK2020 CBGUSER 000240997 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 204.1405999999999 0 1 AuxInfo=1/0/N:7,9,8,10,13,14,15,16,5,6,11,12,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)/CRV:11.3,12.3,15.1,16.1/rA:34O1O1NNCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s1s3s5;s2s4s6;s3;s3s13;s4;s4s15;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24224.inp" -scrdir="/scratch/" chk=000240997.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 000240997 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 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 15.9949146 15.9949146 14.0030740 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 0 0 2 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 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 R36 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 13 13 13 14 14 15 15 15 16 16 11 12 11 13 14 12 15 16 7 8 11 17 9 10 12 18 9 19 20 10 21 22 23 24 25 26 14 27 28 29 30 16 31 32 33 34 1.2136 1.2138 1.4365 1.4851 1.4857 1.4293 1.4854 1.4856 1.5396 1.5411 1.5282 1.1209 1.5408 1.5366 1.5305 1.1213 1.532 1.1081 1.1082 1.5328 1.1089 1.1057 1.1067 1.1152 1.1104 1.1068 1.5202 1.0953 1.0938 1.0918 1.0958 1.5198 1.093 1.0951 1.0954 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A60 A61 A62 A63 A64 A65 A66 11 11 12 12 7 7 7 8 8 11 9 9 9 10 10 12 5 5 5 9 9 19 5 5 5 10 10 21 6 6 6 7 7 23 6 6 6 8 8 25 1 1 3 2 2 4 3 3 14 14 27 3 3 13 13 29 4 4 16 16 31 4 4 15 15 33 3 3 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 14 14 14 14 14 15 15 15 15 15 16 16 16 16 16 13 14 15 16 8 11 17 11 17 17 10 12 18 12 18 18 9 19 20 19 20 20 10 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 3 5 5 4 6 6 27 28 27 28 28 29 30 29 30 30 31 32 31 32 32 33 34 33 34 34 124.0164 125.6468 124.2737 125.7805 110.7577 110.757 108.0289 109.4121 108.6893 109.1458 111.7121 107.8845 108.7869 112.7861 108.6714 106.8216 112.2972 109.8736 108.8235 109.6019 109.9737 106.0779 111.8878 108.6251 110.519 109.8421 109.9818 105.7933 111.4249 110.0593 109.7668 109.8894 108.8803 106.6983 111.0141 110.1906 109.8562 109.3594 110.3955 105.8996 119.8159 126.4721 113.3944 120.0171 122.3254 117.4329 115.5995 120.0418 120.525 120.6203 111.5378 120.6547 115.5009 120.2406 120.3605 111.6458 120.0693 115.5854 120.7599 120.5158 111.4415 115.7145 120.3405 120.4541 121.5366 110.741 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 13 13 14 14 11 11 11 11 15 15 16 16 12 12 12 12 8 8 8 11 11 11 17 17 17 7 7 7 11 11 11 17 17 17 7 7 8 8 17 17 10 10 10 12 12 12 18 18 18 9 9 9 12 12 12 18 18 18 9 9 10 10 18 18 5 5 5 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 27 27 28 28 31 31 32 32 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 15 15 15 15 11 11 11 11 13 13 14 14 12 12 12 12 15 15 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 16 16 16 16 1 5 1 5 27 28 29 30 2 6 2 6 31 32 33 34 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 1 3 1 3 1 3 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 2 4 2 4 2 4 6 23 24 6 23 24 6 23 24 6 25 26 6 25 26 6 25 26 29 30 29 30 33 34 33 34 -36.4627 149.5962 -113.5741 72.4849 132.5438 -5.8156 4.0695 -135.1992 50.7406 -134.577 128.0384 -57.2792 5.7382 -132.4664 134.9027 -2.6007 -54.0667 -176.3284 67.9281 67.5178 -54.7439 -170.4874 -172.9964 64.7419 -51.0016 54.9345 -66.4926 177.8618 -67.4377 171.1352 55.4897 173.4644 52.0373 -63.6083 -42.184 131.2767 80.1885 -106.3507 -160.9963 12.4645 -54.1213 -176.2852 66.5687 -178.6298 59.2063 -57.9398 65.8411 -56.3228 -173.4689 54.9778 -66.3295 177.3659 176.7 55.3928 -60.9118 -65.0525 173.6402 57.3356 -97.4938 87.9554 138.6447 -35.9062 19.3197 -155.2311 53.8707 176.1326 -67.3378 176.2863 -61.4518 55.0779 -67.4675 54.7944 171.3241 -55.646 66.148 -177.7207 65.0765 -173.1295 -56.9982 -178.8776 -57.0836 59.0477 -146.6878 0.065 0.9011 147.6539 -147.4441 -0.0035 0.1846 147.6253 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 204 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= 8778 NPrTT= 44346 LenC2= 8139 LenP2D= 27172. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.64D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00216 0.00343 0.00486 0.00524 0.00689 0.00901 0.01199 0.01484 0.01801 0.02167 0.02199 0.02322 0.03123 0.03242 0.03327 0.03350 0.03440 0.03563 0.03626 0.03915 0.03987 0.04321 0.04572 0.04663 0.04761 0.04768 0.04841 0.05091 0.05127 0.05459 0.05476 0.05874 0.06302 0.07127 0.07902 0.08121 0.08261 0.08375 0.08399 0.08971 0.09778 0.10550 0.12160 0.12190 0.12202 0.12242 0.12734 0.12793 0.15609 0.15936 0.16030 0.16197 0.17284 0.18226 0.18552 0.21523 0.24578 0.25072 0.25981 0.26685 0.27189 0.27286 0.27962 0.28029 0.28435 0.28802 0.29006 0.29581 0.30540 0.30713 0.31178 0.31510 0.31733 0.32092 0.32509 0.32695 0.32788 0.32810 0.32871 0.32944 0.33067 0.33082 0.33173 0.33806 0.34177 0.34203 0.34216 0.34242 0.34384 0.34487 0.34613 0.35234 0.37729 0.41414 0.82130 0.98088 RFO step: Lambda=-1.15222286D-06. 1 2 3 0.00152218 0.00000398 0.00000000 0.00000309 0.00000253 0.00000253 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 R36 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 A61 A62 A63 A64 A65 A66 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 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.40101 2.39562 2.64633 2.77696 2.79706 2.64439 2.78134 2.80287 2.94836 2.94593 2.89976 2.09176 2.95118 2.92596 2.90113 2.09679 2.91769 2.09138 2.09695 2.92064 2.09702 2.09406 2.08986 2.08801 2.08290 2.09111 2.91750 2.06873 2.07230 2.07371 2.06982 2.91173 2.07267 2.06931 2.07027 2.07065 2.26029 2.32216 2.24509 2.32505 1.91176 1.94228 1.88470 1.95480 1.89635 1.87171 1.94484 1.89489 1.87120 2.00752 1.90187 1.83590 1.97388 1.91845 1.87352 1.91961 1.90723 1.86758 1.97290 1.87066 1.92689 1.91175 1.91569 1.86214 1.94379 1.90369 1.91438 1.91581 1.90102 1.88420 1.94296 1.92033 1.91231 1.89874 1.91398 1.87421 2.10636 2.17614 1.99779 2.11716 2.12860 2.03704 2.03187 2.04445 2.08012 2.06405 2.01220 2.05900 2.03587 2.04917 2.08492 2.01262 2.04130 2.03077 2.06770 2.08169 2.01007 2.02711 2.06232 2.08266 2.07117 2.00226 -0.63749 2.58213 -2.17663 1.04300 2.18806 -0.29464 0.23913 -2.27270 0.66063 -2.51025 2.18093 -0.98995 0.28936 -2.18321 2.29533 -0.18825 -0.93749 -3.09033 1.16751 1.23355 -0.91929 -2.94462 -2.99983 1.13052 -0.89482 0.94296 -1.16516 3.09633 -1.22077 2.95430 0.93260 2.99803 0.88991 -1.13178 -1.08206 1.97792 1.06450 -2.15871 -3.13972 -0.07975 -0.94098 -3.05813 1.16479 3.11382 0.99667 -1.06360 1.13867 -0.97848 -3.03875 0.94634 -1.15999 3.06645 3.11245 1.00612 -1.05063 -1.11495 3.06190 1.00516 -1.47251 1.69858 2.61846 -0.49364 0.52586 -2.58624 0.95094 3.06101 -1.16266 3.10314 -1.06998 0.98954 -1.13479 0.97528 3.03480 -0.96577 1.15320 -3.08490 1.11883 -3.04539 -1.00030 -3.12531 -1.00635 1.03874 -2.57703 0.00226 0.02077 2.60007 -2.61363 -0.01942 -0.01034 2.58387 -0.00033 -0.00032 -0.00012 0.00009 0.00005 -0.00014 -0.00006 0.00000 -0.00017 0.00004 -0.00007 0.00011 -0.00017 0.00004 -0.00018 0.00007 0.00000 0.00001 -0.00003 -0.00003 0.00000 -0.00002 0.00000 0.00003 0.00007 -0.00003 -0.00001 -0.00002 -0.00004 -0.00004 -0.00002 0.00001 -0.00004 -0.00003 -0.00003 -0.00003 0.00005 0.00004 -0.00002 0.00005 0.00002 0.00010 -0.00004 -0.00010 0.00001 0.00001 0.00000 0.00010 0.00000 -0.00014 0.00002 0.00003 -0.00002 0.00000 0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00003 -0.00001 0.00004 0.00001 0.00002 -0.00003 -0.00005 0.00001 -0.00004 -0.00003 0.00002 0.00006 0.00001 -0.00001 -0.00013 0.00002 0.00012 -0.00002 0.00004 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00004 0.00004 -0.00004 0.00000 0.00002 -0.00003 0.00002 -0.00004 0.00002 -0.00001 0.00003 0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00001 -0.00003 -0.00003 -0.00003 0.00000 0.00002 0.00000 -0.00001 0.00004 0.00003 0.00006 0.00004 0.00001 0.00001 0.00002 0.00003 0.00002 -0.00002 -0.00001 -0.00002 0.00002 0.00003 0.00002 0.00001 0.00004 0.00004 -0.00006 -0.00004 -0.00004 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00003 0.00006 -0.00002 0.00002 -0.00003 -0.00002 -0.00005 0.00008 0.00008 0.00005 -0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00001 0.00004 0.00002 0.00004 0.00000 -0.00002 0.00000 -0.00003 -0.00002 0.00000 0.00001 0.00003 0.00004 0.00002 0.00004 0.00000 0.00001 0.00003 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00001 0.00002 0.00002 -0.00001 0.00002 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00009 -0.00005 -0.00008 -0.00024 -0.00011 0.00010 -0.00012 0.00000 0.00003 -0.00025 -0.00005 0.00013 -0.00032 0.00007 -0.00005 0.00011 0.00002 -0.00001 -0.00004 0.00007 -0.00005 -0.00003 0.00007 -0.00011 -0.00002 0.00003 -0.00008 0.00001 -0.00003 -0.00002 0.00003 -0.00012 -0.00001 -0.00001 0.00003 -0.00004 0.00050 0.00162 0.00037 0.00056 -0.00002 -0.00015 0.00000 0.00011 0.00025 -0.00019 0.00018 0.00072 -0.00017 -0.00057 -0.00005 -0.00012 0.00002 -0.00010 0.00004 0.00001 0.00000 0.00004 0.00000 0.00003 0.00012 -0.00020 0.00009 -0.00005 -0.00007 0.00013 0.00012 -0.00006 -0.00015 0.00002 0.00008 -0.00013 -0.00005 0.00010 0.00009 -0.00010 -0.00006 0.00016 -0.00014 -0.00006 0.00012 -0.00005 0.00003 0.00017 0.00010 0.00010 -0.00025 0.00022 0.00033 0.00004 0.00005 -0.00034 0.00022 -0.00012 0.00029 0.00003 -0.00028 0.00015 0.00044 -0.00015 0.00035 -0.00045 0.00065 0.00114 -0.00124 -0.00074 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2.77678 2.79666 2.64386 2.78096 2.80259 2.94780 2.94585 2.89950 2.09213 2.95015 2.92630 2.90052 2.09706 2.91772 2.09140 2.09686 2.92062 2.09702 2.09398 2.08990 2.08808 2.08310 2.09103 2.91772 2.06872 2.07220 2.07365 2.06978 2.91188 2.07259 2.06926 2.07022 2.07057 2.26216 2.32550 2.24611 2.32687 1.91213 1.94269 1.88434 1.95445 1.89619 1.87175 1.94458 1.89626 1.87162 2.00583 1.90192 1.83617 1.97361 1.91846 1.87379 1.91950 1.90729 1.86764 1.97294 1.87088 1.92703 1.91139 1.91586 1.86192 1.94363 1.90432 1.91482 1.91533 1.90049 1.88431 1.94304 1.91981 1.91222 1.89906 1.91429 1.87410 2.10579 2.17614 1.99843 2.11696 2.12901 2.03685 2.03211 2.04444 2.08023 2.06392 2.01214 2.05933 2.03560 2.04945 2.08502 2.01236 2.04157 2.03079 2.06770 2.08151 2.01005 2.02683 2.06308 2.08263 2.07155 2.00181 -0.63453 2.58399 -2.17839 1.04012 2.18369 -0.29925 0.24156 -2.26985 0.66038 -2.50965 2.18329 -0.98674 0.29191 -2.18107 2.29383 -0.18963 -0.93742 -3.08994 1.16768 1.23373 -0.91878 -2.94435 -2.99958 1.13109 -0.89447 0.94203 -1.16581 3.09575 -1.22226 2.95309 0.93146 2.99679 0.88896 -1.13267 -1.08001 1.98110 1.06708 -2.15499 -3.13751 -0.07640 -0.94217 -3.05904 1.16311 3.11398 0.99710 -1.06393 1.13764 -0.97924 -3.04026 0.94667 -1.15977 3.06716 3.11308 1.00665 -1.04961 -1.11501 3.06174 1.00548 -1.47488 1.69537 2.61659 -0.49635 0.52473 -2.58821 0.95198 3.06242 -1.16170 3.10392 -1.06883 0.99024 -1.13397 0.97647 3.03554 -0.96482 1.15376 -3.08411 1.11982 -3.04478 -0.99946 -3.12470 -1.00612 1.03920 -2.57660 0.00285 0.02104 2.60049 -2.61371 -0.01982 -0.01081 2.58308 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000328 0.000055 0.007067 0.001523 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.943893e-06 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 R36 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 13 13 13 14 14 15 15 15 16 16 11 12 11 13 14 12 15 16 7 8 11 17 9 10 12 18 9 19 20 10 21 22 23 24 25 26 14 27 28 29 30 16 31 32 33 34 1.2706 1.2677 1.4004 1.4695 1.4801 1.3993 1.4718 1.4832 1.5602 1.5589 1.5345 1.1069 1.5617 1.5484 1.5352 1.1096 1.544 1.1067 1.1097 1.5455 1.1097 1.1081 1.1059 1.1049 1.1022 1.1066 1.5439 1.0947 1.0966 1.0974 1.0953 1.5408 1.0968 1.095 1.0955 1.0957 -DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A61 A62 A63 A64 A65 A66 11 11 12 12 7 7 7 8 8 11 9 9 9 10 10 12 5 5 5 9 9 19 5 5 5 10 10 21 6 6 6 7 7 23 6 6 6 8 8 25 1 1 3 2 2 4 3 3 14 14 27 3 3 13 13 29 4 4 16 16 31 4 4 15 15 33 3 3 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 14 14 14 14 14 15 15 15 15 15 16 16 16 16 16 13 14 15 16 8 11 17 11 17 17 10 12 18 12 18 18 9 19 20 19 20 20 10 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 3 5 5 4 6 6 27 28 27 28 28 29 30 29 30 30 31 32 31 32 32 33 34 33 34 34 129.5048 133.0499 128.6345 133.2158 109.5357 111.2846 107.9851 112.0018 108.6526 107.2409 111.4314 108.5694 107.212 115.0222 108.9694 105.1892 113.0947 109.919 107.3449 109.9857 109.276 107.0045 113.0391 107.1809 110.4026 109.5353 109.7612 106.6925 111.371 109.0731 109.6862 109.768 108.9204 107.9565 111.3236 110.0266 109.5671 108.7896 109.6629 107.384 120.6855 124.6835 114.4649 121.3042 121.9597 116.714 116.4175 117.1381 119.1822 118.2611 115.2906 117.9723 116.6465 117.4088 119.4572 115.3144 116.9577 116.3544 118.4705 119.2722 115.1684 116.1449 118.1625 119.3275 118.6693 114.7208 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 13 13 14 14 11 11 11 11 15 15 16 16 12 12 12 12 8 8 8 11 11 11 17 17 17 7 7 7 11 11 11 17 17 17 7 7 8 8 17 17 10 10 10 12 12 12 18 18 18 9 9 9 12 12 12 18 18 18 9 9 10 10 18 18 5 5 5 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 27 27 28 28 31 31 32 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 15 15 15 11 11 11 11 13 13 14 14 12 12 12 12 15 15 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 16 16 16 1 5 1 5 27 28 29 30 2 6 2 6 31 32 33 34 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 1 3 1 3 1 3 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 2 4 2 4 2 4 6 23 24 6 23 24 6 23 24 6 25 26 6 25 26 6 25 26 29 30 29 30 33 34 33 -36.5257 147.9453 -124.7118 59.7592 125.3667 -16.8814 13.7011 -130.216 37.8514 -143.8265 124.958 -56.7199 16.5791 -125.0888 131.5125 -10.7861 -53.7144 -177.063 66.8937 70.6774 -52.6712 -168.7145 -171.8776 64.7738 -51.2696 54.0275 -66.7585 177.4068 -69.9452 169.2688 53.4341 171.7743 50.9883 -64.8463 -61.9973 113.3264 60.9914 -123.6849 -179.8928 -4.5692 -53.9141 -175.2181 66.7374 178.4089 57.1049 -60.9396 65.2412 -56.0628 -174.1073 54.2215 -66.4624 175.6947 178.3303 57.6464 -60.1965 -63.882 175.4341 57.5912 -84.3686 97.3212 150.0267 -28.2835 30.1295 -148.1806 54.4848 175.3828 -66.6152 177.7966 -61.3054 56.6965 -65.0187 55.8792 173.8812 -55.3344 66.0734 -176.7519 64.1043 -174.4878 -57.3131 -179.0672 -57.6594 59.5153 -147.653 0.1297 1.1903 148.973 -149.7498 -1.1127 -0.5922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.1405999999999 AuxInfo=1/0/N:7,9,8,10,13,14,15,16,5,6,11,12,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)/CRV:11.3,12.3,15.1,16.1/rA:34O1O1NNCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s1s3s5;s2s4s6;s3;s3s13;s4;s4s15;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.480517 0.000000 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13241 0.85923 0.96964 0.83708 1.18467 1.13108 1.10464 0.30524 0.38019 0.29260 1.13244 0.85923 0.97294 0.83102 1.17753 1.14686 1.08740 0.27502 0.33078 0.37250 1.15960 0.83052 0.85861 0.78683 1.01495 0.99163 0.96763 0.14729 0.18288 0.20354 1.15957 0.83057 0.85706 0.77345 0.96617 1.06164 0.95517 0.17951 0.22288 0.11617 1.17428 0.81410 0.72252 0.60851 0.91888 0.86241 0.85953 0.12024 0.03420 0.04518 1.17429 0.81408 0.72557 0.59234 0.86208 0.88866 0.88945 -0.00691 0.07971 0.10097 1.17427 0.81418 0.72075 0.65491 0.87295 0.87303 0.91998 0.07506 0.14072 0.21356 1.17427 0.81416 0.72124 0.64811 0.87719 0.91013 0.87760 0.08480 0.19333 0.15051 1.17425 0.81417 0.71843 0.65626 0.86378 0.91914 0.89017 0.09229 0.19919 0.14229 1.17424 0.81419 0.71943 0.64820 0.86219 0.88707 0.92712 0.08173 0.13989 0.21060 1.17459 0.81388 0.79654 0.31990 0.81831 0.81197 0.84704 0.04560 0.12832 0.10958 1.17456 0.81386 0.79569 0.30371 0.91863 0.79035 0.77465 0.09994 0.09884 0.14039 1.17428 0.81434 0.75084 0.59648 0.95020 0.81644 0.88348 0.20670 0.10822 0.10056 1.17429 0.81433 0.75188 0.60140 0.93558 0.83046 0.88054 0.20274 0.12547 0.10005 1.17428 0.81430 0.74945 0.60466 0.87765 0.97187 0.79841 0.08751 0.21526 0.10744 1.17428 0.81429 0.74962 0.61336 0.88768 0.96455 0.79561 0.07888 0.22907 0.10465 0.50982 0.25458 0.50772 0.26217 0.51328 0.26878 0.51344 0.27107 0.51303 0.26757 0.51688 0.28592 0.51492 0.25377 0.50860 0.25473 0.51288 0.24414 0.51399 0.26409 0.51348 0.24484 0.51078 0.23910 0.51503 0.24915 0.51454 0.24533 0.51210 0.24455 0.51451 0.25219 0.51500 0.25075 0.51111 0.23503 4.9912 -2.2626 -0.0378 5.4802 -103.0722 -92.3852 -94.5519 2.4510 12.9883 -0.4631 -6.4024 4.2846 2.1179 2.4510 12.9883 -0.4631 146.2902 -9.3648 -32.8687 38.7076 -59.7151 -55.4871 21.4221 -1.5064 -20.8434 9.4501 -3780.1393 -923.6914 -759.9423 362.9157 212.6172 293.1013 -141.5551 6.1878 -153.5574 -791.5162 -720.6773 -271.0603 -61.5606 19.0696 81.6685 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 0 204.1405999999999 AuxInfo=1/0/N:7,9,8,10,13,14,15,16,5,6,11,12,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)/CRV:11.3,12.3,15.1,16.1/rA:34O1O1NNCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s1s3s5;s2s4s6;s3;s3s13;s4;s4s15;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.630646 0.000000 2.321937 7.408164 0.000000 4.329683 2.325659 6.456314 0.000000 2.487541 5.423424 2.468920 4.970135 0.000000 3.675657 2.454442 5.148455 2.499308 3.029147 0.000000 3.122963 4.602955 3.520278 4.716667 1.560205 2.565168 0.000000 3.128950 4.971687 3.610986 4.400207 1.558921 2.554692 2.547769 0.000000 3.138226 3.216385 4.429809 3.362998 2.589964 1.561697 1.543976 2.987723 0.000000 3.138690 3.731735 4.499452 2.896540 2.589358 1.548352 2.989980 1.545535 2.569697 0.000000 1.270560 6.036357 1.400380 5.079043 1.534489 3.790493 2.554805 2.564618 3.183009 3.187389 0.000000 4.481631 1.267705 6.335851 1.399349 4.459639 1.535213 3.898378 3.953231 2.514513 2.600983 4.941834 0.000000 3.064341 8.565199 1.469505 7.323050 3.840016 6.355855 4.959826 4.737294 5.729951 5.532289 2.595901 7.424767 0.000000 3.615019 8.556811 1.480140 7.591450 3.298293 6.180665 4.571791 4.161791 5.649848 5.317972 2.642301 7.465828 1.543876 0.000000 5.078456 3.064426 7.348825 1.471821 6.165746 3.846872 5.828234 5.763343 4.388235 4.298094 6.034699 2.587710 8.081594 8.572105 0.000000 3.642688 3.623630 5.939790 1.483214 5.018704 3.326250 4.954181 4.707987 3.720677 3.378195 4.671533 2.645854 6.585586 7.134583 1.540822 0.000000 3.332181 6.366462 2.453921 6.050698 1.106912 3.986628 2.173935 2.181577 3.517694 3.523442 2.141675 5.472913 3.800514 2.860578 7.268700 6.119207 0.000000 4.607715 2.558518 5.767127 3.318248 3.411016 1.109576 2.815988 2.819546 2.166925 2.178412 4.494950 2.116757 7.057690 6.669174 4.667507 4.352252 4.163454 0.000000 3.327893 5.324028 3.396368 5.454249 2.198996 3.525107 1.106709 3.512680 2.185569 3.998641 2.746659 4.695844 4.812503 4.528623 6.397848 5.506018 2.539943 3.821335 0.000000 4.168757 4.722803 4.324592 5.250113 2.167455 2.841282 1.109658 2.806823 2.178619 3.387714 3.482751 4.219320 5.786266 5.155535 6.452856 5.735184 2.412538 2.639348 1.781695 0.000000 4.172156 5.089110 4.399467 4.959864 2.164177 2.829337 2.802909 1.109695 3.379768 2.183368 3.488769 4.269531 5.591757 4.786627 6.391864 5.517922 2.417640 2.640712 3.811308 2.604591 0.000000 3.348514 5.864282 3.566825 4.982794 2.205137 3.513169 3.518210 1.108126 4.002206 2.185113 2.773659 4.774630 4.422943 3.800972 6.299447 5.127603 2.557189 3.824209 4.369319 3.817680 1.779265 0.000000 4.119919 2.973412 5.333395 3.764749 3.538547 2.188760 2.182175 3.974743 1.105908 3.516589 4.178156 2.715827 6.658450 6.574127 4.612285 4.270032 4.334074 2.459212 2.529479 2.485047 4.176794 5.033447 0.000000 2.470385 3.602249 4.138589 3.168848 2.877999 2.195982 2.170501 3.415605 1.104929 2.867673 2.895376 2.756695 5.281602 5.497418 3.945729 3.087693 3.885352 3.084975 2.486195 3.084357 4.075770 4.260239 1.788112 0.000000 2.466807 4.100316 4.210379 2.643073 2.869848 2.186593 3.410198 2.168172 2.866273 1.102226 2.893580 2.845566 5.046717 5.126534 3.846993 2.644748 3.882889 3.093213 4.246192 4.075551 3.084697 2.487719 3.874555 2.724711 0.000000 4.113830 3.870334 5.425041 3.042666 3.538295 2.183927 3.984557 2.182686 3.524394 1.106569 4.178908 2.859493 6.361087 6.081948 4.467000 3.755024 4.342673 2.492427 5.037231 4.197009 2.498358 2.515266 4.346885 3.878294 1.779950 0.000000 3.744042 9.269747 2.188453 8.066107 4.651912 7.150690 5.575180 5.707427 6.350918 6.463667 3.385653 8.170418 1.094727 2.286952 8.711449 7.236912 4.567530 7.870781 5.227112 6.423385 6.540553 5.477142 7.187650 5.826000 5.950038 7.346923 0.000000 3.010309 8.535837 2.198207 7.041100 4.204797 6.389746 5.415813 4.799741 5.967713 5.404510 2.878295 7.332375 1.096613 2.278022 7.736955 6.203249 4.348891 7.171926 5.429398 6.285484 5.750312 4.335343 6.963673 5.438478 4.767708 6.127240 1.851138 0.000000 3.907957 8.539381 2.217814 7.513687 3.369891 6.114026 4.832415 3.823948 5.857362 5.047963 2.960844 7.417985 2.268820 1.097360 8.584435 7.155073 2.929883 6.541391 5.024366 5.312044 4.391592 3.216353 6.847939 5.800357 4.919829 5.648370 3.179095 2.568359 0.000000 4.499064 9.254330 2.201059 8.474142 3.882868 6.883478 4.979806 4.886781 6.226205 6.149461 3.445063 8.231421 2.290506 1.095300 9.470708 8.068974 3.200985 7.271923 4.776579 5.435642 5.348032 4.617350 7.052904 6.153267 6.062891 6.932932 2.616293 3.192236 1.852497 0.000000 5.468277 3.004705 7.700304 2.198383 6.520838 4.172196 5.940927 6.315886 4.430902 4.923877 6.410006 2.860641 8.498677 9.014886 1.096811 2.277803 7.612107 4.931187 6.378958 6.550005 6.898270 6.972170 4.411350 3.972188 4.553466 5.222086 9.036653 8.256776 9.137560 9.845871 0.000000 5.921054 3.737526 8.200519 2.190041 7.040980 4.679615 6.811317 6.478248 5.399323 4.966000 6.897959 3.377691 8.845562 9.356128 1.095031 2.285436 8.136988 5.424796 7.435191 7.399307 7.085874 6.908818 5.643910 4.995567 4.502001 4.925730 9.506799 8.399971 9.287725 10.299809 1.850310 0.000000 3.717639 4.502098 5.956445 2.198214 5.269920 3.939086 5.510785 4.812723 4.465539 3.554238 4.776105 3.447803 6.405613 7.015473 2.286467 1.095538 6.328881 4.953535 6.103180 6.312983 5.698588 4.995602 5.164078 3.835348 2.645353 3.777345 7.107287 5.856988 6.932820 8.022332 3.192855 2.612863 0.000000 2.984753 3.928090 5.283941 2.221415 4.593803 3.355271 4.429056 4.632293 3.265656 3.533431 4.080692 2.964942 5.950295 6.590200 2.279199 1.095739 5.678992 4.438872 4.796851 5.329429 5.502101 5.121720 3.807444 2.392965 2.772311 4.188292 6.494872 5.680350 6.767460 7.467068 2.589432 3.188277 1.845230 0.000000 1.0721902 0.2886205 0.2558467 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= 193 193 193 193 194 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 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= 8778 NPrTT= 44346 LenC2= 8068 LenP2D= 26812. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.74D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 193 193 193 193 193 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -726.646042178051 -726.577751558288 0.068290619764 -726.865263826454 -0.287512268167 -726.905669054128 -0.040405227674 -726.974179614109 -0.068510559981 -726.975602951779 -0.001423337670 -726.975804191832 -0.000201240053 -726.975835305797 -0.000031113964 -726.975844342970 -0.000009037173 -726.975832963530 0.000011379440 -726.975833402643 -0.000000439113 -726.975833373949 0.000000028694 -726.975833489066 -0.000000115116 -726.975833504061 -0.000000014995 -726.975833504510 -0.000000000450 -726.975833504563 -0.000000000052 -726.975833504563 0.000000000000 -726.975833504586 -0.000000000023 -726.975833505 18 7.240284984750e+02 -4.002065309759e+03 1.397476508250e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 939524096 MDV= 753017408 LenX= 753017408 LenY= 752978551 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.96370632e+00 -8.90158797e-01 -1.48903834e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 7 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 -0.052081225 -0.018948709 -0.046947491 -0.055526632 0.045599353 0.014910902 -0.010104975 -0.001352437 0.003240047 0.008560155 0.010116722 -0.002363539 0.013500051 0.003973905 0.003259369 -0.005383215 -0.001222935 0.003257063 0.001735067 0.007521640 -0.004568580 -0.000441061 -0.002255890 0.009461345 -0.002043035 0.003530939 -0.011801629 -0.000887947 -0.010321058 -0.000041759 0.063977480 0.014812203 0.035510123 0.038674265 -0.041931202 -0.007195471 0.001841937 -0.001905421 -0.009350860 0.014787185 0.003579967 0.008570678 -0.010041203 -0.004819339 0.000353726 0.010477616 -0.009547732 -0.005511402 -0.006527469 -0.005980245 -0.004927452 -0.001384329 -0.004253760 -0.006433909 0.000087235 -0.000338523 0.000377155 -0.000431978 -0.000865846 0.001772158 -0.000326420 0.001308648 -0.000642356 0.000957298 -0.001347467 0.000503696 -0.000335934 0.000684867 0.001710150 0.001908604 0.006949433 0.007980092 -0.000474004 0.003363023 0.002497891 0.000372067 0.000942022 0.000401646 0.002700170 0.002127815 0.002303036 -0.005410031 0.001207703 0.004180283 -0.007101589 -0.002028190 -0.000559410 0.001892176 -0.000783310 -0.002548237 0.003807583 0.006116707 0.001311277 0.002257937 -0.002961046 0.000657910 -0.002829247 -0.002325470 0.000183472 -0.006206533 0.001353635 0.000450076 0.063977480 0.014633727 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -726.991515487024 -726.991660457529 -0.000144970504 -726.991654796780 0.000005660748 -726.991662112078 -0.000007315298 -726.991889855894 -0.000227743816 -726.991890103727 -0.000000247833 -726.991890137453 -0.000000033726 -726.991890364767 -0.000000227313 -726.991890413815 -0.000000049048 -726.991890414098 -0.000000000283 -726.991890414358 -0.000000000261 -726.991890414387 -0.000000000029 -726.991890414406 -0.000000000019 -726.991890414 13 7.235089843260e+02 -3.958143281539e+03 1.376001860597e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 939524096 MDV= 753017408 LenX= 753017408 LenY= 752978551 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 -18.744140 -18.722584 -14.038879 -14.018123 -10.006830 -9.986417 -9.963379 -9.956214 -9.940454 -9.936781 -9.917290 -9.902100 -9.901195 -9.900004 -9.888768 -9.885495 -0.958354 -0.937703 -0.905396 -0.884181 -0.761298 -0.710713 -0.677927 -0.671746 -0.647956 -0.590725 -0.571124 -0.563169 -0.549920 -0.523475 -0.502818 -0.496439 -0.467287 -0.448413 -0.439859 -0.431685 -0.410588 -0.400233 -0.384055 -0.371346 -0.362191 -0.360508 -0.356781 -0.349547 -0.340599 -0.334988 -0.328420 -0.323327 -0.317303 -0.311473 -0.310316 -0.301235 -0.296353 -0.277494 -0.271084 -0.259803 -0.228404 -0.208763 -0.202769 -0.184327 -0.048875 -0.027293 0.030239 0.053394 0.060385 0.074631 0.077224 0.079100 0.089529 0.093357 0.100007 0.114960 0.120959 0.122612 0.128521 0.142602 0.148914 0.154569 0.160085 0.168345 0.176249 0.177239 0.182062 0.188785 0.190218 0.195152 0.199651 0.205660 0.216161 0.220448 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22.045385 15.957504 15.956931 15.957951 15.957528 15.957623 15.957351 15.957411 15.957776 15.957229 15.957750 15.957209 15.956907 2.316971 2.320366 2.115880 2.113070 1.374316 1.628544 1.780349 1.400100 1.743831 1.413519 1.467399 1.474403 1.367403 1.426422 1.277482 1.337202 1.022856 1.029094 1.111246 1.415778 1.174254 1.010851 1.801366 1.943989 1.105433 1.323248 1.312440 1.544071 1.078522 1.223887 1.513126 1.531369 1.501288 1.511677 1.573474 1.604265 1.279066 1.429262 1.414942 1.419316 1.966650 2.000723 2.252997 2.287816 2.111110 2.137114 1.530337 1.591286 1.596374 1.484285 1.444025 1.207518 1.101780 1.300693 1.242038 1.142018 1.139972 1.160742 1.088745 1.355992 1.252619 1.254508 1.305518 1.388551 1.355312 1.412142 1.485485 1.418089 1.537480 1.191611 1.252086 1.220456 1.112067 1.380351 1.325220 1.449477 1.493052 1.487118 1.617127 1.170750 1.399163 1.418961 1.280519 1.517410 1.807085 1.600662 1.428051 1.974001 1.526858 2.081853 1.992605 1.545315 2.150559 1.824017 2.175931 1.594397 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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 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 -18.74414 -18.72258 -14.03888 -14.01812 -10.00683 -9.98642 -9.96338 -9.95621 -9.94045 -9.93678 -9.91729 -9.90210 -9.90120 -9.90000 -9.88877 -9.88549 -0.95835 -0.93770 -0.90540 -0.88418 -0.76130 -0.71071 -0.67793 -0.67175 -0.64796 -0.59073 -0.57112 -0.56317 -0.54992 -0.52348 -0.50282 -0.49644 -0.46729 -0.44841 -0.43986 -0.43169 -0.41059 -0.40023 -0.38405 -0.37135 -0.36219 -0.36051 -0.35678 -0.34955 -0.34060 -0.33499 -0.32842 -0.32333 -0.31730 -0.31147 -0.31032 -0.30124 -0.29635 -0.27749 -0.27108 -0.25980 -0.22840 -0.20876 -0.20277 -0.18433 -0.04887 -0.02729 0.03024 0.05339 0.06039 0.07463 0.07722 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13251 0.85917 0.97189 0.85992 1.17196 1.09386 1.11150 0.33807 0.37873 0.34133 1.13253 0.85917 0.97425 0.85841 1.17485 1.10674 1.09154 0.33632 0.31157 0.40010 1.15942 0.83076 0.84574 0.73908 0.96068 1.05788 1.00644 0.01812 0.26790 0.23621 1.15941 0.83078 0.84575 0.72854 0.97952 1.03368 1.01409 0.18603 0.14103 0.18389 1.17430 0.81409 0.72226 0.62044 0.91452 0.85803 0.85628 0.09684 0.03896 0.05402 1.17431 0.81408 0.72523 0.59641 0.85192 0.89178 0.88740 -0.00518 0.07005 0.09923 1.17431 0.81418 0.72209 0.65907 0.87516 0.85969 0.91644 0.09220 0.12965 0.19846 1.17430 0.81418 0.72112 0.65771 0.86539 0.91045 0.87494 0.07424 0.19297 0.16174 1.17428 0.81418 0.72075 0.65541 0.85100 0.92179 0.88825 0.07581 0.20811 0.15434 1.17425 0.81419 0.71965 0.65491 0.86035 0.88428 0.92687 0.08707 0.14214 0.18700 1.17462 0.81397 0.79346 0.32427 0.82326 0.79588 0.83745 0.03467 0.14268 0.12128 1.17460 0.81393 0.79414 0.30992 0.89495 0.80443 0.76299 0.11263 0.07636 0.16695 1.17430 0.81433 0.75282 0.59770 0.89240 0.85357 0.89403 0.16336 0.12256 0.12337 1.17432 0.81434 0.75225 0.60647 0.86389 0.87966 0.89108 0.15254 0.15536 0.12661 1.17430 0.81431 0.75070 0.60073 0.87020 0.94458 0.82641 0.09431 0.19258 0.12263 1.17432 0.81430 0.75167 0.61641 0.89437 0.92021 0.81881 0.11157 0.18561 0.12479 0.51725 0.26550 0.51190 0.26477 0.51372 0.27056 0.51287 0.27910 0.51314 0.27764 0.51459 0.28865 0.51376 0.25397 0.51253 0.25109 0.51413 0.23254 0.51405 0.27423 0.51325 0.24188 0.51025 0.23751 0.51217 0.24782 0.51338 0.24216 0.51048 0.24174 0.51384 0.25037 0.51401 0.24613 0.51102 0.23048 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 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 -0.258948 -0.245477 -0.122224 -0.102722 -0.149750 -0.105223 -0.441243 -0.447062 -0.463917 -0.450721 0.138457 0.089100 -0.388438 -0.416524 -0.390748 -0.412064 0.217246 0.223328 0.215718 0.208035 0.209226 0.196757 0.232270 0.236379 0.253326 0.211715 0.244873 0.252242 0.240013 0.244460 0.247774 0.235791 0.239853 0.258498 0.00000 2.28399559e+00 -1.20204140e+00 9.06333581e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.8053 -3.0553 0.2304 6.5643 -93.9571 -96.6161 -93.5331 7.7537 10.4253 -1.4208 0.7450 -1.9140 1.1690 7.7537 10.4253 -1.4208 168.4857 -24.0571 -31.3678 49.0472 -80.4251 -50.1802 19.1572 0.6316 -16.5816 8.8649 -4056.9327 -916.3244 -704.0664 488.5491 132.4463 368.0856 -145.4356 -17.5075 -144.9936 -915.5958 -773.2817 -266.2334 -55.6999 12.1946 87.9874 0 -726.9918904 2.896E-9 9.704E-5 0.5538903,-1.4230109,0.8691206,5.7647161,7.7509645,-1.0563559 C01 [X(C12H18N2O2)] 2.2839956 -1.2020414 0.0906334 @ 0.000275400 0.000096514 0.000163180 0.000184416 -0.000261290 -0.000010152 -0.000218647 -0.000054434 0.000044803 0.000065049 0.000103597 -0.000054450 -0.000238655 0.000139395 -0.000333519 -0.000040934 0.000296125 -0.000288540 0.000120895 -0.000123971 0.000149235 -0.000001154 -0.000103947 -0.000022939 -0.000183601 -0.000122369 0.000223104 0.000013939 -0.000056612 0.000117507 -0.000086522 0.000039815 -0.000082063 -0.000108482 0.000016855 0.000112093 0.000077803 -0.000058400 -0.000100622 -0.000003009 -0.000066885 0.000073815 -0.000049081 0.000075732 0.000021216 0.000018612 -0.000009075 0.000000478 0.000075001 0.000048148 0.000075633 0.000009558 -0.000000255 0.000097322 -0.000007412 0.000023941 0.000005553 -0.000007594 -0.000011881 -0.000009610 -0.000017746 -0.000042782 0.000022796 0.000006428 0.000010234 0.000006283 0.000049772 0.000017069 -0.000000201 0.000045247 -0.000011499 -0.000020273 -0.000041828 -0.000034674 -0.000080889 -0.000008042 -0.000011853 -0.000048488 -0.000016271 0.000020451 -0.000000863 0.000017415 0.000044530 -0.000001600 0.000042309 0.000017847 -0.000028378 -0.000029442 0.000011132 -0.000029657 0.000030685 -0.000018912 0.000010692 0.000029381 0.000016526 0.000004287 0.000004644 0.000037491 -0.000013001 -0.000008135 -0.000026562 -0.000002751 204.1405999999999 AuxInfo=1/0/N:7,9,8,10,13,14,15,16,5,6,11,12,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)/CRV:11.3,12.3,15.1,16.1/rA:34O1O1NNCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s1s3s5;s2s4s6;s3;s3s13;s4;s4s15;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000240997 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H18N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.1405999999999 0 1 AuxInfo=1/0/N:7,9,8,10,13,14,15,16,5,6,11,12,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)/CRV:11.3,12.3,15.1,16.1/rA:34O1O1NNCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s1s3s5;s2s4s6;s3;s3s13;s4;s4s15;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24949.inp" -scrdir="/scratch/" chk=000240997-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 000240997 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 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 15.9949146 15.9949146 14.0030740 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 0 0 2 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 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| 0.000406 0.000119 0.073212 0.029599 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.167884e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1131.6405939225 196 456 196 60 60 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 0 204.1405999999999 AuxInfo=1/0/N:7,9,8,10,13,14,15,16,5,6,11,12,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)/CRV:11.3,12.3,15.1,16.1/rA:34O1O1NNCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s1s3s5;s2s4s6;s3;s3s13;s4;s4s15;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.630646 0.000000 2.321937 7.408164 0.000000 4.329683 2.325658 6.456314 0.000000 2.487541 5.423424 2.468919 4.970135 0.000000 3.675657 2.454442 5.148455 2.499307 3.029147 0.000000 3.122964 4.602955 3.520278 4.716666 1.560206 2.565169 0.000000 3.128950 4.971688 3.610985 4.400206 1.558921 2.554693 2.547769 0.000000 3.138226 3.216385 4.429809 3.362997 2.589964 1.561696 1.543976 2.987723 0.000000 3.138690 3.731735 4.499453 2.896540 2.589358 1.548352 2.989981 1.545535 2.569697 0.000000 1.270560 6.036357 1.400380 5.079043 1.534489 3.790493 2.554805 2.564617 3.183009 3.187390 0.000000 4.481630 1.267705 6.335850 1.399349 4.459639 1.535212 3.898378 3.953231 2.514513 2.600983 4.941833 0.000000 3.064340 8.565199 1.469505 7.323050 3.840016 6.355855 4.959825 4.737293 5.729951 5.532289 2.595901 7.424766 0.000000 3.615019 8.556810 1.480139 7.591450 3.298292 6.180665 4.571791 4.161790 5.649848 5.317972 2.642300 7.465827 1.543876 0.000000 5.078456 3.064426 7.348825 1.471821 6.165746 3.846871 5.828234 5.763343 4.388235 4.298093 6.034698 2.587710 8.081593 8.572104 0.000000 3.642689 3.623630 5.939790 1.483214 5.018705 3.326249 4.954181 4.707988 3.720677 3.378196 4.671533 2.645853 6.585586 7.134583 1.540821 0.000000 3.332180 6.366462 2.453920 6.050697 1.106911 3.986628 2.173935 2.181576 3.517694 3.523442 2.141674 5.472912 3.800514 2.860578 7.268699 6.119207 0.000000 4.607715 2.558518 5.767127 3.318247 3.411017 1.109577 2.815989 2.819547 2.166925 2.178412 4.494950 2.116758 7.057690 6.669174 4.667507 4.352253 4.163454 0.000000 3.327893 5.324028 3.396369 5.454248 2.198996 3.525106 1.106708 3.512679 2.185569 3.998641 2.746659 4.695844 4.812503 4.528623 6.397848 5.506019 2.539942 3.821336 0.000000 4.168758 4.722804 4.324592 5.250113 2.167455 2.841283 1.109659 2.806823 2.178620 3.387714 3.482751 4.219320 5.786266 5.155535 6.452856 5.735185 2.412538 2.639348 1.781694 0.000000 4.172156 5.089111 4.399466 4.959864 2.164177 2.829338 2.802910 1.109695 3.379768 2.183368 3.488769 4.269531 5.591757 4.786627 6.391864 5.517923 2.417640 2.640712 3.811307 2.604592 0.000000 3.348514 5.864282 3.566825 4.982794 2.205137 3.513169 3.518211 1.108126 4.002206 2.185113 2.773659 4.774630 4.422943 3.800972 6.299446 5.127603 2.557189 3.824209 4.369319 3.817680 1.779264 0.000000 4.119919 2.973412 5.333395 3.764749 3.538547 2.188760 2.182175 3.974743 1.105908 3.516590 4.178156 2.715827 6.658450 6.574127 4.612285 4.270033 4.334074 2.459213 2.529478 2.485047 4.176795 5.033448 0.000000 2.470385 3.602249 4.138589 3.168848 2.877998 2.195982 2.170500 3.415605 1.104929 2.867673 2.895376 2.756695 5.281602 5.497417 3.945729 3.087694 3.885351 3.084975 2.486195 3.084357 4.075770 4.260239 1.788111 0.000000 2.466808 4.100316 4.210380 2.643073 2.869848 2.186592 3.410198 2.168172 2.866273 1.102226 2.893580 2.845565 5.046717 5.126534 3.846992 2.644748 3.882888 3.093213 4.246192 4.075551 3.084697 2.487719 3.874555 2.724711 0.000000 4.113830 3.870334 5.425040 3.042666 3.538294 2.183927 3.984557 2.182686 3.524394 1.106568 4.178907 2.859493 6.361087 6.081947 4.467000 3.755024 4.342672 2.492428 5.037230 4.197009 2.498358 2.515265 4.346885 3.878294 1.779949 0.000000 3.744042 9.269747 2.188453 8.066107 4.651912 7.150690 5.575180 5.707426 6.350918 6.463668 3.385653 8.170418 1.094727 2.286952 8.711448 7.236912 4.567529 7.870781 5.227112 6.423385 6.540553 5.477142 7.187650 5.826000 5.950038 7.346922 0.000000 3.010310 8.535837 2.198207 7.041100 4.204797 6.389746 5.415813 4.799741 5.967714 5.404511 2.878295 7.332374 1.096612 2.278021 7.736955 6.203249 4.348891 7.171926 5.429398 6.285484 5.750312 4.335344 6.963673 5.438478 4.767708 6.127240 1.851137 0.000000 3.907957 8.539381 2.217814 7.513687 3.369891 6.114026 4.832416 3.823947 5.857362 5.047964 2.960844 7.417985 2.268821 1.097360 8.584434 7.155073 2.929884 6.541391 5.024366 5.312044 4.391591 3.216353 6.847939 5.800357 4.919829 5.648370 3.179095 2.568359 0.000000 4.499063 9.254330 2.201058 8.474142 3.882868 6.883478 4.979806 4.886780 6.226205 6.149461 3.445063 8.231421 2.290506 1.095300 9.470708 8.068975 3.200985 7.271923 4.776579 5.435642 5.348032 4.617350 7.052904 6.153267 6.062892 6.932931 2.616292 3.192235 1.852497 0.000000 5.468277 3.004705 7.700304 2.198384 6.520838 4.172195 5.940927 6.315886 4.430903 4.923877 6.410006 2.860640 8.498676 9.014885 1.096812 2.277803 7.612107 4.931187 6.378958 6.550006 6.898270 6.972170 4.411351 3.972189 4.553465 5.222086 9.036654 8.256776 9.137560 9.845871 0.000000 5.921054 3.737526 8.200519 2.190041 7.040980 4.679615 6.811317 6.478248 5.399323 4.965999 6.897959 3.377691 8.845561 9.356127 1.095031 2.285435 8.136987 5.424796 7.435191 7.399308 7.085874 6.908818 5.643910 4.995567 4.502000 4.925730 9.506799 8.399971 9.287724 10.299808 1.850309 0.000000 3.717640 4.502098 5.956445 2.198214 5.269921 3.939086 5.510786 4.812724 4.465539 3.554239 4.776105 3.447803 6.405613 7.015473 2.286467 1.095538 6.328880 4.953535 6.103181 6.312984 5.698589 4.995603 5.164078 3.835348 2.645354 3.777345 7.107287 5.856988 6.932820 8.022332 3.192855 2.612862 0.000000 2.984753 3.928089 5.283942 2.221415 4.593804 3.355271 4.429056 4.632293 3.265656 3.533431 4.080693 2.964941 5.950295 6.590199 2.279198 1.095738 5.678992 4.438872 4.796852 5.329430 5.502101 5.121720 3.807445 2.392965 2.772310 4.188292 6.494872 5.680350 6.767460 7.467068 2.589432 3.188276 1.845230 0.000000 C12H18N2O2 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 0 204.1405999999999 AuxInfo=1/0/N:7,9,8,10,13,14,15,16,5,6,11,12,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)/CRV:11.3,12.3,15.1,16.1/rA:34O1O1NNCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s1s3s5;s2s4s6;s3;s3s13;s4;s4s15;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0721902 0.2886205 0.2558467 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= 8778 NPrTT= 44346 LenC2= 8068 LenP2D= 26812. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.74D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 190 191 191 192 192 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -726.653768604272 -726.486033330728 0.167735273544 -726.874374777126 -0.388341446398 -726.921870095876 -0.047495318750 -726.984027626682 -0.062157530806 -726.991001172492 -0.006973545811 -726.991626423956 -0.000625251464 -726.991711847788 -0.000085423832 -726.991731045529 -0.000019197741 -726.991864315146 -0.000133269618 -726.991864385789 -0.000000070642 -726.991864515082 -0.000000129294 -726.991864625358 -0.000000110275 -726.991864660040 -0.000000034683 -726.991864660643 -0.000000000603 -726.991864660723 -0.000000000080 -726.991864660711 0.000000000013 -726.991864660723 -0.000000000013 -726.991864661 18 7.235090795756e+02 -3.958143566125e+03 1.376002027966e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329605. IVT= 136546 IEndB= 136546 NGot= 939524096 MDV= 753017080 LenX= 753017080 LenY= 752978223 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= 19306 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190203046. 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= 19306 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= 8.16D-15 1.00D-09 XBig12= 2.07D+02 7.62D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.16D-15 1.00D-09 XBig12= 9.30D+01 2.27D+00. 102 vectors produced by pass 2 Test12= 8.16D-15 1.00D-09 XBig12= 1.26D-01 3.84D-02. 102 vectors produced by pass 3 Test12= 8.16D-15 1.00D-09 XBig12= 7.36D-05 8.76D-04. 57 vectors produced by pass 4 Test12= 8.16D-15 1.00D-09 XBig12= 3.58D-09 4.80D-06. 4 vectors produced by pass 5 Test12= 8.16D-15 1.00D-09 XBig12= 2.30D-13 3.39D-08. 1 vectors produced by pass 6 Test12= 8.16D-15 1.00D-09 XBig12= 2.10D-16 1.01D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 470 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.944 0.330 141.489 -3.419 1.528 109.893 277.705 -0.899 261.827 -10.800 7.454 186.785 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2228.300S 2018-01-21T20:44:35.000+01:00 -18.74414 -18.72258 -14.03887 -14.01813 -10.00683 -9.98642 -9.96338 -9.95621 -9.94045 -9.93678 -9.91730 -9.90210 -9.90120 -9.90000 -9.88876 -9.88549 -0.95835 -0.93770 -0.90539 -0.88418 -0.76130 -0.71071 -0.67793 -0.67175 -0.64796 -0.59072 -0.57112 -0.56317 -0.54992 -0.52347 -0.50281 -0.49644 -0.46728 -0.44841 -0.43985 -0.43169 -0.41059 -0.40023 -0.38405 -0.37135 -0.36219 -0.36051 -0.35678 -0.34955 -0.34060 -0.33499 -0.32842 -0.32333 -0.31730 -0.31147 -0.31032 -0.30123 -0.29635 -0.27749 -0.27108 -0.25980 -0.22840 -0.20876 -0.20277 -0.18432 -0.04887 -0.02729 0.03025 0.05338 0.06039 0.07464 0.07722 0.07910 0.08954 0.09336 0.10001 0.11496 0.12096 0.12261 0.12852 0.14261 0.14892 0.15457 0.16009 0.16835 0.17626 0.17723 0.18207 0.18878 0.19021 0.19514 0.19965 0.20566 0.21615 0.22043 0.22726 0.23595 0.23748 0.24190 0.25079 0.25724 0.26038 0.26302 0.26554 0.27700 0.28996 0.29394 0.30679 0.31293 0.32245 0.33646 0.33978 0.34469 0.35274 0.35655 0.36099 0.36927 0.38465 0.38961 0.40257 0.40737 0.41616 0.42937 0.44580 0.45598 0.45861 0.46151 0.47225 0.48932 0.49114 0.50627 0.51420 0.52703 0.55300 0.56112 0.57753 0.60452 0.62819 0.65747 0.67347 0.70348 0.72791 0.73448 0.76303 0.78352 0.80495 0.82537 0.84042 0.85087 0.85558 0.88782 0.89186 0.89396 0.90352 0.92261 0.93099 0.94167 0.95701 0.98950 0.99986 1.02966 1.06095 1.06781 1.07335 1.07832 1.10683 1.10996 1.13812 1.15189 1.15986 1.18441 1.20382 1.21155 1.22027 1.23333 1.26148 1.26683 1.26964 1.31872 1.37805 1.45092 1.49541 1.51024 1.73341 1.75864 22.40244 22.43706 22.46564 22.48343 22.55390 22.57302 22.58471 22.61663 22.65014 22.67398 22.68568 22.70394 31.47861 31.49821 41.57642 41.58347 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 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 -0.258942 -0.245535 -0.122198 -0.102688 -0.150065 -0.105763 -0.441090 -0.446972 -0.463670 -0.450433 0.138405 0.089292 -0.388435 -0.416376 -0.390800 -0.412119 0.217335 0.223452 0.215680 0.207967 0.209205 0.196748 0.232243 0.236321 0.253288 0.211678 0.244865 0.252218 0.239981 0.244439 0.247781 0.235817 0.239849 0.258520 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 O O N N C C C C C C C C C C C C -0.258942 -0.245535 -0.122198 -0.102688 0.067270 0.117690 -0.017443 -0.041019 0.004895 0.014533 0.138405 0.089292 0.108648 0.068045 0.092797 0.086250 0.00000 -2.47172604e+00 4.87985873e-01 5.67077102e-01 1.79943637e+02 3.30112835e-01 1.41489337e+02 -3.41863375e+00 1.52796911e+00 1.09893014e+02 -14.6666 -10.8176 -0.0003 0.0002 0.0005 8.8082 17.2787 34.7363 44.2015 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 -11.2737 34.6905 44.1518 90.6153 106.3659 131.3317 149.1179 150.4245 174.2611 199.3835 207.6756 230.2846 276.1394 281.2556 308.4933 347.7748 388.4110 439.4252 461.6440 530.9540 579.1744 610.1662 660.9636 705.0259 716.6414 776.7724 785.4860 788.9862 798.7817 819.6062 848.8224 906.7840 918.6215 921.1714 936.0531 942.3250 944.5923 988.2785 999.5405 1004.3416 1047.2259 1072.5068 1089.7822 1096.3568 1100.1470 1100.9717 1102.2702 1106.2563 1110.5707 1116.5881 1121.8757 1133.2472 1137.5475 1145.3169 1166.1976 1186.7042 1217.4674 1259.5772 1284.5402 1287.7912 1308.4343 1328.3213 1340.5403 1344.7101 1352.4326 1367.5183 1399.3603 1409.1297 1456.3964 1458.2106 1462.7251 1464.3695 1467.8551 1469.6080 1481.6325 1482.7463 1577.4473 1581.4242 2964.5721 2969.6946 2984.7560 3000.9133 3004.8825 3010.3906 3022.1668 3037.1476 3064.8370 3069.2485 3074.8442 3081.2734 3083.0749 3083.5152 3172.4676 3175.4369 3190.6970 3191.6704 5.2909 4.8332 5.0818 2.9562 2.9959 3.5871 3.5571 3.7452 3.8093 3.1832 3.4967 3.6608 2.2489 3.0377 4.2571 2.4686 3.8747 3.3052 2.9148 3.4838 4.4412 5.9933 3.9613 5.7287 6.2735 2.8318 1.5200 1.0324 1.0448 3.8156 2.8175 2.6025 3.0383 3.7310 3.5053 3.7689 1.4565 2.1074 1.1890 1.1636 2.1904 1.8492 1.5564 1.3216 1.6851 1.6117 1.8608 1.3784 1.3559 1.6019 1.3863 1.5069 1.5035 1.8952 3.6141 1.3756 1.2761 1.3599 1.3648 1.3537 1.2843 1.5117 1.3426 1.3574 1.5808 1.4880 4.4114 2.9882 1.0812 1.0851 1.0751 1.0758 1.1007 1.1060 1.2612 1.2640 7.3360 8.8845 1.0610 1.0630 1.0830 1.0608 1.0695 1.0815 1.0989 1.0984 1.1029 1.0502 1.0491 1.0580 1.0966 1.0600 1.1185 1.1185 1.1176 1.1173 0.0004 0.0034 0.0058 0.0143 0.0200 0.0365 0.0466 0.0499 0.0682 0.0746 0.0889 0.1144 0.1010 0.1416 0.2387 0.1759 0.3444 0.3760 0.3660 0.5786 0.8777 1.3147 1.0196 1.6777 1.8983 1.0067 0.5526 0.3786 0.3928 1.5102 1.1960 1.2608 1.5106 1.8653 1.8096 1.9718 0.7657 1.2127 0.6999 0.6915 1.4153 1.2532 1.0891 0.9360 1.2017 1.1511 1.3321 0.9939 0.9853 1.1767 1.0280 1.1402 1.1463 1.4648 2.8960 1.1414 1.1144 1.2712 1.3268 1.3227 1.2955 1.5716 1.4216 1.4461 1.7036 1.6395 5.0896 3.4960 1.3512 1.3595 1.3553 1.3592 1.3973 1.4074 1.6312 1.6374 10.7552 13.0912 5.4940 5.5232 5.6846 5.6287 5.6896 5.7745 5.9138 5.9694 6.1040 5.8291 5.8439 5.9182 6.1413 5.9384 6.6328 6.6451 6.7037 6.7061 0.9113 2.3343 7.2405 4.9020 1.4906 2.4437 6.3907 8.8467 3.2712 0.7498 9.4164 9.4036 3.0187 0.3777 6.3677 4.0471 5.0749 0.3601 6.9145 2.2425 9.4330 5.7887 2.7713 18.5091 1.5151 2.9364 0.7969 8.2738 15.6161 2.7016 6.8317 3.7623 4.5688 10.6016 13.3520 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