Gaussian 09 GINC-KIMIK2077 CBGUSER 000225854 EM64L-G09RevD.01 9-Dec-2017 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 252.13879999999983 0 1 AuxInfo=1/0/N:17,18,10,11,14,16,19,8,12,13,15,9,6,7,3,4,5,1,2/E:(1,2)(3,4)(16,17)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:33OOO1O1O1NNC3C3CCC3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;s4s5;;s3s6s8;s6;s6;s7s8;s1;s8s13;s2s13;s12s15;s10;s11;s1s2;s10;s10;s11;s11;s14;s16;s17;s17;s17;s18;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16666.inp" -scrdir="/scratch/" chk=000225854.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000225854 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 16 16 16 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 15.9949146 15.9949146 15.9949146 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 0 0 0 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 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 1 1 2 2 3 4 5 6 6 6 7 8 8 8 10 10 10 11 11 11 12 13 13 14 15 16 17 17 17 18 18 18 19 19 13 19 15 19 9 7 7 9 10 11 12 9 12 14 17 20 21 18 22 23 16 14 15 24 16 25 26 27 28 29 30 31 32 33 1.3779 1.4722 1.3859 1.4662 1.2213 1.217 1.2199 1.387 1.4927 1.487 1.4854 1.5187 1.396 1.4167 1.5257 1.1112 1.1184 1.5272 1.1146 1.1141 1.4236 1.3766 1.4343 1.0908 1.3714 1.0934 1.1015 1.0951 1.0957 1.0963 1.0973 1.0963 1.0989 1.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 15 9 9 10 4 4 5 9 9 12 3 3 6 6 6 6 17 17 20 6 6 6 18 18 22 7 7 8 1 1 14 8 8 13 2 2 13 12 12 15 10 10 10 26 26 27 11 11 11 29 29 30 1 1 1 2 2 32 1 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 10 11 11 5 12 12 12 14 14 6 8 8 17 20 21 20 21 21 18 22 23 22 23 23 8 16 16 14 15 15 13 24 24 13 16 16 15 25 25 26 27 28 27 28 28 29 30 31 30 31 31 2 32 33 32 33 33 106.2561 106.0726 118.1831 122.9269 117.2336 125.1284 117.3355 117.5057 122.846 115.9313 121.0114 122.3815 119.5396 117.8235 111.9373 108.201 108.1069 111.1768 109.8871 107.3716 111.0165 109.0835 110.0366 110.1597 110.8365 105.5547 121.584 115.825 122.591 128.0032 109.9057 122.0909 116.5302 121.1525 122.3033 109.8933 128.0838 122.0228 115.7411 121.1959 123.0585 111.1363 112.5938 111.093 106.7077 107.2079 107.8345 112.0023 111.7104 110.8898 106.9788 107.5286 107.4895 107.8549 107.7253 107.6914 108.0553 108.0043 117.1835 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 13 13 13 19 19 15 15 15 10 10 11 11 9 9 9 11 11 11 9 9 9 10 10 10 4 4 5 5 12 12 14 14 9 9 14 14 9 9 12 12 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 8 8 1 1 15 15 1 1 14 14 2 2 13 13 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 13 13 19 19 19 15 15 19 19 19 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 9 9 9 9 12 12 12 12 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 14 14 14 14 15 15 15 15 16 16 16 16 14 15 2 32 33 13 16 1 32 33 3 8 3 8 17 20 21 17 20 21 18 22 23 18 22 23 8 16 8 16 3 6 3 6 7 16 7 16 13 24 13 24 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 15 25 15 25 8 24 8 24 2 16 2 16 12 25 12 25 -178.9559 0.8992 -1.3216 115.0893 -117.6552 -0.7063 179.1993 1.2423 -114.9531 117.3714 8.1754 -177.6621 173.0858 -12.7517 90.3631 -146.7909 -30.803 -75.4105 47.4355 163.4234 94.3411 -144.0859 -28.7324 -100.6147 20.9583 136.3119 151.6584 -28.2934 -30.2418 149.8065 -89.009 96.6568 85.7515 -88.5827 -6.5267 173.4217 178.9718 -1.0797 -174.732 3.9387 0.1323 178.803 -54.4781 65.1734 -173.758 -175.6193 -55.9679 65.1007 65.6537 -174.6949 -53.6262 -64.1744 55.8182 175.699 174.8847 -65.1227 54.7581 58.4372 178.4299 -61.6894 -178.7135 2.0375 1.3353 -177.9137 -179.6827 1.6632 0.4781 -178.176 -0.1274 179.9602 179.7378 -0.1745 179.3916 -1.3749 -0.7131 178.5204 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 198 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 33 33 33 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= 10153 NPrTT= 52444 LenC2= 9101 LenP2D= 29893. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 3.15D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00229 0.00345 0.00414 0.00455 0.00539 0.00836 0.01020 0.01603 0.01687 0.01804 0.01847 0.01965 0.02022 0.02130 0.02150 0.02222 0.02738 0.04018 0.04174 0.04292 0.05339 0.05360 0.05495 0.05535 0.05651 0.05711 0.07380 0.09337 0.09579 0.09716 0.10039 0.11462 0.11738 0.12783 0.13083 0.15550 0.15853 0.15943 0.16000 0.16003 0.16018 0.16024 0.16285 0.21137 0.21704 0.22486 0.23237 0.23732 0.24261 0.24660 0.24749 0.24911 0.24974 0.25157 0.25477 0.26134 0.28372 0.29746 0.29868 0.31068 0.31788 0.32001 0.32285 0.32433 0.32502 0.33277 0.33540 0.33677 0.33842 0.33963 0.34038 0.34089 0.34113 0.34190 0.34262 0.34379 0.34697 0.34786 0.35363 0.36833 0.39584 0.40910 0.42129 0.45476 0.45998 0.48078 0.48620 0.49791 0.51264 0.66161 0.94521 0.96152 RFO step: Lambda=-1.80529585D-08. 1 2 3 0.00165508 0.00000333 0.00000000 0.00000823 0.00000779 0.00000779 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 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 2.65489 2.82500 2.66872 2.80887 2.40625 2.44304 2.44738 2.60294 2.80654 2.79484 2.78751 2.88378 2.68763 2.69011 2.91745 2.08931 2.08503 2.91594 2.09191 2.08450 2.69235 2.63687 2.67656 2.06442 2.62241 2.06174 2.08289 2.08799 2.08881 2.08695 2.08784 2.08892 2.08601 2.08066 1.84323 1.84305 2.05408 2.15244 2.05685 2.15777 2.06237 2.06287 2.16630 2.03118 2.06979 2.15634 2.05424 2.06621 1.96178 1.88275 1.87652 1.93727 1.91262 1.89053 1.97661 1.88651 1.89501 1.92394 1.92001 1.85756 2.09871 2.03147 2.15288 2.22334 1.92928 2.13056 2.06126 2.10471 2.11678 1.92678 2.23143 2.12480 2.02694 2.09911 2.15713 1.92137 1.95001 1.91995 1.88941 1.89513 1.88669 1.93512 1.94656 1.92209 1.88677 1.88943 1.88200 1.87308 1.89638 1.89882 1.90736 1.90589 1.97936 -3.07100 0.07578 -0.12319 1.93733 -2.18329 -0.08077 3.08051 0.12469 -1.92869 2.18019 0.08684 3.10422 3.01096 -0.25485 1.46222 -2.67953 -0.64411 -1.47403 0.66739 2.70282 1.93476 -2.21154 -0.20323 -1.42462 0.71226 2.72057 2.93029 -0.22741 -0.23061 2.89488 -1.43991 1.81856 1.50765 -1.51706 -0.22934 2.92952 3.11027 -0.01405 -2.95896 0.15097 -0.00018 3.10976 -1.04949 1.05042 -3.13724 3.12329 -1.05998 1.03554 1.03593 3.13584 -1.05182 -1.09668 1.00693 3.09575 3.07057 -1.10900 0.97982 1.02737 3.13097 -1.06339 -3.10930 0.02922 0.01563 -3.12903 -3.12380 0.04968 0.01207 -3.09764 0.00296 3.12628 -3.13377 -0.01046 3.11652 -0.02189 -0.00337 3.14140 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00001 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 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00006 -0.00005 0.00004 0.00001 0.00002 -0.00004 0.00000 -0.00010 -0.00007 0.00004 -0.00005 0.00003 0.00004 -0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00005 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00009 -0.00012 -0.00015 -0.00017 0.00006 0.00003 0.00001 0.00006 -0.00002 -0.00004 -0.00006 0.00001 0.00002 -0.00002 -0.00009 0.00012 -0.00005 0.00000 0.00007 0.00000 0.00002 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0.00000 0.00000 -0.00008 0.00009 -0.00002 0.00004 -0.00007 0.00003 0.00001 -0.00008 0.00006 -0.00007 0.00004 0.00005 -0.00004 -0.00006 0.00008 -0.00001 0.00000 0.00003 -0.00019 0.00002 0.00009 0.00005 -0.00005 0.00007 0.00251 0.00315 -0.00513 -0.00517 -0.00501 -0.00335 -0.00256 0.00519 0.00525 0.00516 0.00010 0.00014 0.00080 0.00084 -0.00021 -0.00022 -0.00025 -0.00088 -0.00089 -0.00092 -0.00136 -0.00141 -0.00141 -0.00064 -0.00069 -0.00070 0.00064 0.00080 0.00065 0.00081 -0.00076 -0.00080 -0.00068 -0.00073 0.00025 0.00008 0.00019 0.00002 0.00003 -0.00001 0.00012 0.00007 -0.00069 -0.00083 -0.00078 -0.00067 -0.00081 -0.00076 -0.00066 -0.00079 -0.00074 -0.00032 -0.00040 -0.00035 -0.00021 -0.00029 -0.00023 -0.00028 -0.00036 -0.00031 -0.00032 -0.00035 -0.00015 -0.00019 0.00058 0.00063 -0.00012 -0.00008 0.00012 -0.00061 0.00072 -0.00002 -0.00073 -0.00069 0.00015 0.00018 2.65490 2.82494 2.66875 2.80889 2.40630 2.44301 2.44735 2.60285 2.80654 2.79484 2.78744 2.88379 2.68762 2.69013 2.91744 2.08933 2.08503 2.91597 2.09188 2.08451 2.69240 2.63683 2.67661 2.06442 2.62235 2.06175 2.08289 2.08799 2.08880 2.08694 2.08784 2.08891 2.08612 2.08053 1.84304 1.84281 2.05418 2.15248 2.05684 2.15782 2.06235 2.06284 2.16644 2.03104 2.06980 2.15638 2.05414 2.06629 1.96173 1.88275 1.87655 1.93729 1.91266 1.89049 1.97653 1.88644 1.89504 1.92397 1.92008 1.85757 2.09875 2.03147 2.15284 2.22342 1.92919 2.13056 2.06126 2.10470 2.11678 1.92670 2.23152 2.12478 2.02698 2.09904 2.15716 1.92138 1.94992 1.92001 1.88934 1.89517 1.88674 1.93508 1.94651 1.92217 1.88676 1.88943 1.88202 1.87288 1.89639 1.89892 1.90741 1.90584 1.97943 -3.06848 0.07893 -0.12832 1.93216 -2.18830 -0.08412 3.07795 0.12988 -1.92344 2.18535 0.08693 3.10435 3.01176 -0.25401 1.46201 -2.67976 -0.64436 -1.47491 0.66650 2.70190 1.93341 -2.21295 -0.20465 -1.42526 0.71157 2.71987 2.93093 -0.22661 -0.22995 2.89569 -1.44067 1.81776 1.50697 -1.51779 -0.22909 2.92960 3.11047 -0.01403 -2.95893 0.15096 -0.00006 3.10983 -1.05018 1.04959 -3.13802 3.12263 -1.06079 1.03478 1.03527 3.13504 -1.05257 -1.09700 1.00653 3.09540 3.07036 -1.10929 0.97958 1.02708 3.13061 -1.06370 -3.10962 0.02887 0.01548 -3.12922 -3.12322 0.05031 0.01195 -3.09772 0.00309 3.12566 -3.13305 -0.01047 3.11579 -0.02258 -0.00322 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000007 0.009003 0.001655 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.642775e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 4 5 6 6 6 7 8 8 8 10 10 10 11 11 11 12 13 13 14 15 16 17 17 17 18 18 18 19 19 13 19 15 19 9 7 7 9 10 11 12 9 12 14 17 20 21 18 22 23 16 14 15 24 16 25 26 27 28 29 30 31 32 33 1.4049 1.4949 1.4122 1.4864 1.2733 1.2928 1.2951 1.3774 1.4852 1.479 1.4751 1.526 1.4222 1.4235 1.5438 1.1056 1.1033 1.5431 1.107 1.1031 1.4247 1.3954 1.4164 1.0924 1.3877 1.091 1.1022 1.1049 1.1053 1.1044 1.1048 1.1054 1.1039 1.101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 15 9 9 10 4 4 5 9 9 12 3 3 6 6 6 6 17 17 20 6 6 6 18 18 22 7 7 8 1 1 14 8 8 13 2 2 13 12 12 15 10 10 10 26 26 27 11 11 11 29 29 30 1 1 1 2 2 32 1 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 10 11 11 5 12 12 12 14 14 6 8 8 17 20 21 20 21 21 18 22 23 22 23 23 8 16 16 14 15 15 13 24 24 13 16 16 15 25 25 26 27 28 27 28 28 29 30 31 30 31 31 2 32 33 32 33 33 105.6093 105.5992 117.6903 123.3257 117.8487 123.6314 118.1648 118.1939 124.1198 116.3781 118.59 123.5494 117.6992 118.3852 112.4018 107.8738 107.5167 110.9976 109.5851 108.3193 113.2514 108.0891 108.5759 110.2334 110.0087 106.4302 120.2471 116.3949 123.3512 127.388 110.5394 122.0719 118.1012 120.5909 121.2824 110.3965 127.8517 121.7421 116.1351 120.2701 123.5946 110.0863 111.7272 110.0048 108.2553 108.5831 108.0994 110.8739 111.5299 110.1274 108.1039 108.2566 107.8305 107.3193 108.6544 108.7946 109.2837 109.1995 113.4093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 13 13 13 19 19 15 15 15 10 10 11 11 9 9 9 11 11 11 9 9 9 10 10 10 4 4 5 5 12 12 14 14 9 9 14 14 9 9 12 12 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 8 8 1 1 15 15 1 1 14 14 2 2 13 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 13 13 19 19 19 15 15 19 19 19 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 9 9 9 9 12 12 12 12 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 14 14 14 14 15 15 15 15 16 16 16 14 15 2 32 33 13 16 1 32 33 3 8 3 8 17 20 21 17 20 21 18 22 23 18 22 23 8 16 8 16 3 6 3 6 7 16 7 16 13 24 13 24 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 15 25 15 25 8 24 8 24 2 16 2 16 12 25 12 -175.9552 4.3417 -7.0585 111.0008 -125.093 -4.6278 176.5003 7.1443 -110.5057 124.9156 4.9754 177.8586 172.5152 -14.6016 83.7791 -153.526 -36.9046 -84.456 38.2389 154.8603 110.8538 -126.7116 -11.6444 -81.6248 40.8097 155.8769 167.8931 -13.0296 -13.2129 165.8644 -82.501 104.1959 86.3819 -86.9212 -13.1402 167.8493 178.2055 -0.8051 -169.5361 8.6502 -0.0103 178.176 -60.1312 60.1847 -179.7506 178.9516 -60.7325 59.3322 59.3543 179.6702 -60.2651 -62.835 57.693 177.3736 175.9308 -63.5413 56.1394 58.8637 179.3916 -60.9277 -178.15 1.6741 0.8958 -179.2801 -178.9805 2.8464 0.6915 -177.4816 0.1699 179.1225 -179.5518 -0.5992 178.5634 -1.2542 -0.1932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.13879999999983 AuxInfo=1/0/N:17,18,10,11,14,16,19,8,12,13,15,9,6,7,3,4,5,1,2/E:(1,2)(3,4)(16,17)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:33OOO1O1O1NNC3C3CCC3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;s4s5;;s3s6s8;s6;s6;s7s8;s1;s8s13;s2s13;s12s15;s10;s11;s1s2;s10;s10;s11;s11;s14;s16;s17;s17;s17;s18;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.374972 0.000000 5.538139 6.278053 0.000000 6.198275 5.123303 4.494017 0.000000 6.296986 5.927899 3.386562 2.162824 0.000000 5.686070 6.476095 2.286860 4.859912 3.025698 0.000000 5.594066 4.938430 3.562186 1.216986 1.219922 3.663189 0.000000 3.702011 4.140419 2.372158 3.542394 2.844224 2.489253 2.515372 0.000000 4.959899 5.650299 1.221348 4.117479 2.764744 1.386952 3.001166 1.518701 0.000000 7.052730 7.934705 2.765733 5.834936 3.856441 1.492747 4.715342 3.861522 2.471349 0.000000 5.675289 6.291984 3.646409 5.008132 3.166938 1.486984 3.817547 2.919832 2.525241 2.543809 0.000000 4.112822 3.704455 3.277877 2.312462 2.316938 3.429112 1.485354 1.395991 2.560282 4.755040 3.568732 0.000000 1.377882 2.308770 4.390407 4.907243 4.927328 4.546081 4.236071 2.375809 3.741605 5.955131 4.596874 2.751067 0.000000 2.475776 3.612884 3.171978 4.730774 4.235697 3.287854 3.818374 1.416713 2.489028 4.637822 3.590743 2.448212 1.376634 0.000000 2.302470 1.385865 4.950470 4.084637 4.636161 5.139210 3.704739 2.771920 4.286590 6.586123 5.052636 2.367121 1.434258 2.459699 0.000000 3.600458 2.479127 4.542067 2.733106 3.511801 4.732753 2.464789 2.473118 3.876390 6.122305 4.664080 1.423594 2.454364 2.892824 1.371425 0.000000 8.118062 8.647334 3.493972 5.610314 3.558376 2.501550 4.642414 4.613499 3.302377 1.525700 3.214575 5.141753 6.900561 5.672403 7.272939 6.545347 0.000000 5.225171 6.248607 4.474026 6.163851 4.554804 2.484417 4.986921 3.495789 3.378630 3.446382 1.527199 4.355237 4.451678 3.562577 5.182412 5.183561 4.457424 0.000000 1.472160 1.466170 6.603994 6.335195 6.851477 6.789125 5.974870 4.595693 6.013467 8.217133 6.650194 4.582363 2.280674 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AuxInfo=1/0/N:17,18,10,11,14,16,19,8,12,13,15,9,6,7,3,4,5,1,2/E:(1,2)(3,4)(16,17)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:33OOO1O1O1NNC3C3CCC3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;s4s5;;s3s6s8;s6;s6;s7s8;s1;s8s13;s2s13;s12s15;s10;s11;s1s2;s10;s10;s11;s11;s14;s16;s17;s17;s17;s18;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.401487 0.000000 5.565813 6.286432 0.000000 6.283966 5.147112 4.685570 0.000000 6.390089 6.082018 3.234738 2.281054 0.000000 5.742594 6.597266 2.336081 5.046253 3.067238 0.000000 5.624142 4.974096 3.574524 1.292798 1.295095 3.761917 0.000000 3.761161 4.214786 2.399291 3.660102 2.817944 2.494914 2.512407 0.000000 5.010575 5.719797 1.273331 4.291591 2.682783 1.377419 3.035203 1.526029 0.000000 7.054169 8.022749 2.784766 6.085320 3.914115 1.485157 4.855644 3.855061 2.450347 0.000000 5.782501 6.505599 3.691486 5.161792 3.334108 1.478964 3.948991 2.935693 2.514564 2.538731 0.000000 4.153041 3.746503 3.288167 2.376436 2.378718 3.525161 1.475088 1.422230 2.605058 4.851169 3.713231 0.000000 1.404908 2.322657 4.406684 4.968143 4.989948 4.604332 4.235946 2.417608 3.782167 5.971883 4.705463 2.761458 0.000000 2.510285 3.646938 3.206344 4.818770 4.232311 3.292980 3.804309 1.423545 2.507107 4.608183 3.607336 2.446819 1.395371 0.000000 2.318659 1.412228 4.939601 4.119639 4.751696 5.231811 3.719427 2.818562 4.329625 6.649462 5.229068 2.386929 1.416375 2.460084 0.000000 3.632443 2.515009 4.522388 2.735819 3.627259 4.836128 2.464610 2.506110 3.914688 6.216403 4.852148 1.424731 2.449490 2.887396 1.387720 0.000000 8.164036 8.790817 3.385500 5.884885 3.633975 2.517296 4.816210 4.615148 3.242096 1.543850 3.320928 5.261852 6.951093 5.661664 7.383209 6.683123 0.000000 5.718820 6.852558 4.670324 6.501263 4.836836 2.523915 5.301124 3.805698 3.548169 3.306185 1.543051 4.772244 4.948754 3.932865 5.733069 5.696544 4.409579 0.000000 1.494924 1.486389 6.608156 6.394918 6.996021 6.899298 6.019801 4.674688 6.080002 8.273839 6.855219 4.634787 2.310586 3.678695 2.309259 3.670947 9.252693 6.913810 0.000000 7.453836 8.590878 3.783766 6.954925 4.772965 2.106187 5.710979 4.565910 3.311582 1.105618 2.642505 5.626701 6.484233 5.131783 7.262740 6.935940 2.197529 2.942962 8.738786 0.000000 7.036594 8.162323 2.436262 6.497912 4.462543 2.099876 5.281860 4.044219 2.565296 1.103349 3.405728 5.150344 6.029600 4.642287 6.810547 6.479965 2.177805 4.013516 8.304672 1.790703 0.000000 6.837485 7.384051 4.299622 5.377316 3.400172 2.104625 4.257711 3.819414 3.245505 2.659410 1.106991 4.374535 5.720299 4.656689 6.104161 5.554804 2.979212 2.188137 7.844237 2.649460 3.710492 0.000000 5.217096 5.624987 3.855990 4.360711 2.892810 2.107961 3.221873 2.450632 2.598800 3.419818 1.103071 2.915746 4.071855 3.199705 4.376666 3.925689 4.035797 2.182328 6.123236 3.700921 4.200370 1.770016 0.000000 2.822075 4.495064 3.280820 5.794728 4.918641 3.256313 4.698443 2.191519 2.696972 4.378812 3.691469 3.444928 2.173376 1.092444 3.452634 3.979321 5.642811 3.697784 4.217584 4.762816 4.274205 4.783238 3.586111 0.000000 4.507464 2.865491 5.330413 2.388538 3.930174 5.678721 2.657818 3.483781 4.784859 7.017943 5.628238 2.187987 3.457571 3.977980 2.188967 1.091025 7.305147 6.563690 4.246929 7.769523 7.331162 6.197725 4.643782 5.069905 0.000000 8.024934 8.454845 2.911596 5.203894 3.080537 2.780871 4.231011 4.352495 3.026698 2.183387 3.763570 4.821805 6.747237 5.525788 7.044647 6.236878 1.102219 5.034806 9.015532 3.106355 2.511877 3.555581 4.241162 5.644876 6.781926 0.000000 8.422154 8.885349 4.117403 5.743514 3.490977 2.807509 4.741546 4.856228 3.695979 2.206189 3.110372 5.330400 7.180088 5.968663 7.497384 6.714095 1.104918 4.264651 9.441124 2.569260 3.108555 2.434407 3.759977 6.056351 7.251375 1.788498 0.000000 9.106046 9.835748 4.146510 6.897762 4.677062 3.465037 5.870394 5.634554 4.194748 2.184684 4.271733 6.330625 7.935318 6.609659 8.428436 7.754288 1.105349 5.174196 10.244480 2.534650 2.518111 3.868961 5.076372 6.483652 8.379321 1.792541 1.789270 0.000000 4.784210 6.168532 4.582035 6.595171 5.160510 2.825473 5.399648 3.494823 3.500929 3.786147 2.194312 4.582882 4.177544 3.236774 5.135505 5.345547 5.064717 1.104364 6.050866 3.555256 4.254910 3.108283 2.527356 2.863134 6.300362 5.562731 5.085077 5.851332 0.000000 6.511321 7.822925 4.930428 7.331811 5.476027 2.796922 6.093545 4.557699 3.983968 3.069668 2.202945 5.637939 5.797267 4.672453 6.683057 6.653960 4.245351 1.104837 7.795763 2.378161 3.713602 2.572762 3.109817 4.241563 7.545015 5.039483 4.192832 4.807309 1.788458 0.000000 6.146279 7.115172 5.653670 6.851227 5.332183 3.468122 5.748826 4.523122 4.468730 4.244765 2.185596 5.280663 5.450555 4.635952 6.104506 6.064145 5.161025 1.105409 7.219081 3.810457 5.046367 2.504736 2.529832 4.518098 6.839858 5.814406 4.810488 5.920377 1.790648 1.786203 0.000000 2.123440 2.124055 6.950080 6.908323 7.609693 7.549644 6.599607 5.273022 6.606734 8.859299 7.673269 5.239063 2.982331 4.270525 2.984082 4.270407 9.836669 7.773597 1.103871 9.382889 8.771134 8.681292 6.988095 4.731213 4.779605 9.526305 10.116664 10.794955 6.882270 8.598532 8.165641 0.000000 2.123127 2.120858 7.481494 7.103221 7.695921 7.511260 6.743386 5.424896 6.836689 8.911321 7.281571 5.386154 3.082455 4.400873 3.084708 4.396305 9.927974 7.175313 1.101038 9.276813 9.015998 8.249907 6.531472 4.863708 4.894214 9.772643 10.039654 10.929765 6.297788 8.079191 7.335161 1.842978 0.000000 0.6029723 0.2532151 0.2068603 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= 213 213 213 213 213 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10153 NPrTT= 52444 LenC2= 9051 LenP2D= 29555. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 3.24D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 213 213 213 213 213 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -949.545741839470 -949.602663870753 -0.056922031283 -949.309069949662 0.293593921091 -949.513099014492 -0.204029064830 -949.968247959588 -0.455148945096 -949.962142632022 0.006105327566 -949.918456271827 0.043686360194 -949.999641289469 -0.081185017641 -950.004344707732 -0.004703418263 -950.004693523092 -0.000348815360 -950.004731717727 -0.000038194635 -950.004735026980 -0.000003309253 -950.004813760508 -0.000078733528 -950.004814212426 -0.000000451918 -950.004814091514 0.000000120912 -950.004814341831 -0.000000250317 -950.004814363332 -0.000000021501 -950.004814364738 -0.000000001406 -950.004814364822 -0.000000000085 -950.004814364872 -0.000000000050 -950.004814364912 -0.000000000039 -950.004814365 21 9.467725906110e+02 -5.226256037821e+03 1.827037042222e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.20734337e+00 -1.81575391e+00 1.13655234e+00 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 8 8 8 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 -0.004715237 -0.015679301 -0.004545446 -0.010606755 0.009305722 0.005231182 0.015930807 0.016670127 -0.068642904 -0.035101100 0.093029816 -0.005972347 0.092585494 -0.026776305 0.023850619 0.004275965 0.002811651 0.007803003 -0.050333955 -0.058593059 -0.016463132 0.016354450 -0.008166173 0.003442897 -0.006262854 -0.015903963 0.058417952 -0.006210328 -0.009032399 -0.009033551 -0.000245669 0.005105511 -0.000716765 -0.014457704 0.003998922 0.000965011 -0.002239192 0.018941981 0.006566823 0.004579094 -0.000842153 -0.002749936 0.009866731 -0.015786942 -0.007124038 0.005843439 0.011752225 0.001603334 0.001669138 0.009491173 -0.001516891 -0.001368100 -0.005493767 0.003964239 -0.007593753 -0.002516731 0.000114114 -0.001431610 0.002263220 -0.000441393 -0.002513504 0.001729584 0.009246860 -0.003565088 -0.000341879 -0.005344987 0.003849662 -0.004484332 -0.003315019 0.000204739 -0.000410010 -0.000432528 0.000929168 -0.001077921 -0.000529528 -0.001899236 -0.000011623 -0.001847236 0.000273602 -0.000642500 0.006807025 0.005922066 -0.002706181 -0.001895242 -0.004073219 0.001505725 -0.002336905 0.004602180 -0.002911942 -0.001700027 -0.000975566 -0.000530581 0.006704195 -0.006363076 -0.002840390 0.001519084 -0.006930587 -0.001857505 -0.001628463 0.093029816 0.019613495 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -950.028588373273 -950.028608386718 -0.000020013445 -950.028606618741 0.000001767977 -950.028608514699 -0.000001895958 -950.028608537146 -0.000000022447 -950.028608581916 -0.000000044769 -950.028608587452 -0.000000005537 -950.028608587569 -0.000000000117 -950.028608587554 0.000000000015 -950.028608587565 -0.000000000011 -950.028608588 10 9.457885899589e+02 -5.178269590796e+03 1.803765923892e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 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= 23871 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 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 O V V V V V V V V V V V V V V V V V V V V V 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1.13242 0.85923 0.95619 0.91058 0.94710 1.14858 1.30741 0.16125 0.36477 0.45869 1.13242 0.85924 0.95518 0.91016 1.01474 1.09385 1.29704 0.24819 0.29880 0.44459 1.13254 0.85914 0.97459 0.86938 1.25598 1.07862 1.03329 0.41946 0.38779 0.23916 1.13276 0.85882 0.99097 0.92973 1.29565 0.93363 1.05738 0.41117 0.22295 0.37414 1.13275 0.85882 0.98850 0.94395 0.89852 1.32960 1.06007 0.18928 0.42510 0.37516 1.15923 0.83104 0.82480 0.68898 0.98090 1.12573 0.96379 0.11590 0.35591 0.06108 1.15965 0.83047 0.89276 0.65161 0.96632 0.97528 0.96926 0.11056 0.11991 0.30908 1.17436 0.81382 0.75529 0.43468 0.91985 0.88892 0.78408 -0.04050 -0.14403 0.18504 1.17449 0.81393 0.78481 0.27527 0.87122 0.77729 0.84858 0.08542 0.18045 0.05615 1.17432 0.81427 0.73552 0.62412 0.76576 0.90951 0.95617 0.05055 0.12986 0.17793 1.17432 0.81426 0.73507 0.63014 0.95845 0.90646 0.76915 0.19128 0.09608 0.06626 1.17434 0.81387 0.75545 0.43829 0.86774 0.84215 0.87052 -0.15469 -0.07793 0.19211 1.17440 0.81386 0.77599 0.32456 0.88183 0.83811 0.83724 -0.06550 0.06564 0.18569 1.17429 0.81404 0.74560 0.56408 0.88880 0.93666 0.81714 0.06020 0.20588 0.22667 1.17436 0.81393 0.77093 0.32367 0.76325 0.94787 0.85942 -0.02519 -0.05650 0.18546 1.17428 0.81404 0.74516 0.59033 0.89334 0.94677 0.80493 0.18602 0.15644 0.21723 1.17424 0.81440 0.72640 0.68016 0.89389 0.89133 0.92492 0.16977 0.16157 0.21985 1.17425 0.81436 0.72614 0.68227 0.92170 0.86410 0.92121 0.22067 0.11977 0.21360 1.17463 0.81397 0.77935 0.62596 0.80880 0.68899 0.99190 0.05504 0.06874 0.19657 0.51643 0.28302 0.50986 0.23752 0.51364 0.25847 0.51451 0.25088 0.50823 0.20839 0.50030 0.19074 0.50769 0.22560 0.51073 0.28200 0.50898 0.27808 0.51104 0.26067 0.51049 0.27222 0.50865 0.26952 0.51282 0.23807 0.51326 0.23663 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 O O O 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 -0.246222 -0.254194 -0.249951 -0.207203 -0.201773 -0.107360 0.015096 0.228485 0.132389 -0.338021 -0.341468 0.278173 0.168168 -0.433359 0.242796 -0.528549 -0.656534 -0.658073 -0.203938 0.200550 0.252623 0.227889 0.234614 0.283379 0.308961 0.266705 0.207268 0.212941 0.228283 0.217288 0.221829 0.249102 0.250108 0.00000 -1.23563247e+00 -2.14265979e+00 9.75749913e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1407 -5.4461 2.4801 6.7583 -88.8685 -120.8674 -114.9252 -4.7282 7.1386 -3.3760 19.3519 -12.6471 -6.7048 -4.7282 7.1386 -3.3760 -80.8569 -27.7700 -5.2405 -4.8043 -44.6806 -16.0028 -15.3973 -0.1354 -16.7734 -2.7518 -3941.2440 -1848.1173 -642.4045 230.2436 -27.2156 42.2747 -30.2554 -49.8708 3.0713 -1054.6020 -866.7695 -377.6100 -15.1290 -53.2193 28.6849 0 -950.0286086 4.372E-9 1.312E-5 14.387652,-9.4027817,-4.9848703,-3.5152662,5.3073432,-2.5099523 C01 [X(C12H14N2O5)] -1.2356325 -2.1426598 0.9757499 @ 0.000013688 0.000026075 0.000019798 0.000018346 -0.000003053 0.000009835 -0.000000967 0.000000611 -0.000023472 -0.000012065 0.000003046 -0.000002798 -0.000020071 -0.000001271 -0.000010929 -0.000012645 0.000026123 -0.000001158 0.000011665 -0.000011073 -0.000001436 0.000008873 0.000066099 0.000007574 0.000002811 -0.000044407 0.000031220 0.000014872 0.000007052 0.000000532 0.000001237 -0.000000086 0.000003890 0.000018920 -0.000015300 0.000005469 -0.000000644 -0.000030495 -0.000012240 -0.000014888 -0.000009899 -0.000008516 0.000002678 0.000018742 0.000003997 -0.000030781 -0.000016994 -0.000004827 0.000007263 0.000004413 -0.000008291 0.000000316 -0.000006301 0.000006466 -0.000005975 -0.000025812 -0.000016504 0.000002369 0.000000164 0.000001034 -0.000002985 -0.000002869 0.000001963 -0.000000453 0.000002640 -0.000004507 0.000001000 0.000002177 0.000001820 0.000003742 0.000000650 -0.000001369 0.000001696 0.000000324 -0.000002098 -0.000000196 0.000001080 0.000002796 -0.000008894 0.000005513 -0.000001064 -0.000002109 0.000003163 0.000003773 0.000004157 0.000003513 0.000000856 0.000001323 0.000002883 0.000001244 0.000002159 0.000000653 -0.000000218 -0.000002757 -0.000005274 0.000000294 -0.000001686 -0.000002086 -0.000003135 252.13879999999983 AuxInfo=1/0/N:17,18,10,11,14,16,19,8,12,13,15,9,6,7,3,4,5,1,2/E:(1,2)(3,4)(16,17)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:33OOO1O1O1NNC3C3CCC3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;s4s5;;s3s6s8;s6;s6;s7s8;s1;s8s13;s2s13;s12s15;s10;s11;s1s2;s10;s10;s11;s11;s14;s16;s17;s17;s17;s18;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000225854 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H14N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.13879999999983 0 1 AuxInfo=1/0/N:17,18,10,11,14,16,19,8,12,13,15,9,6,7,3,4,5,1,2/E:(1,2)(3,4)(16,17)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:33OOO1O1O1NNC3C3CCC3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;s4s5;;s3s6s8;s6;s6;s7s8;s1;s8s13;s2s13;s12s15;s10;s11;s1s2;s10;s10;s11;s11;s14;s16;s17;s17;s17;s18;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17581.inp" -scrdir="/scratch/" chk=000225854-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000225854 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 16 16 16 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 15.9949146 15.9949146 15.9949146 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 0 0 0 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 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| 0.000136 0.000035 0.045254 0.010290 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.280089e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1478.6864557811 218 512 218 70 70 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 33 33 33 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 0 252.13879999999983 AuxInfo=1/0/N:17,18,10,11,14,16,19,8,12,13,15,9,6,7,3,4,5,1,2/E:(1,2)(3,4)(16,17)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:33OOO1O1O1NNC3C3CCC3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;s4s5;;s3s6s8;s6;s6;s7s8;s1;s8s13;s2s13;s12s15;s10;s11;s1s2;s10;s10;s11;s11;s14;s16;s17;s17;s17;s18;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.401487 0.000000 5.565813 6.286431 0.000000 6.283966 5.147112 4.685570 0.000000 6.390089 6.082018 3.234738 2.281055 0.000000 5.742594 6.597266 2.336081 5.046253 3.067238 0.000000 5.624142 4.974095 3.574523 1.292799 1.295096 3.761917 0.000000 3.761160 4.214785 2.399291 3.660103 2.817945 2.494915 2.512407 0.000000 5.010575 5.719797 1.273331 4.291592 2.682784 1.377419 3.035203 1.526029 0.000000 7.054169 8.022749 2.784767 6.085320 3.914115 1.485157 4.855644 3.855062 2.450347 0.000000 5.782501 6.505599 3.691485 5.161792 3.334107 1.478963 3.948990 2.935693 2.514563 2.538731 0.000000 4.153041 3.746503 3.288166 2.376436 2.378718 3.525161 1.475088 1.422230 2.605058 4.851169 3.713231 0.000000 1.404907 2.322656 4.406684 4.968144 4.989949 4.604333 4.235946 2.417608 3.782167 5.971884 4.705463 2.761458 0.000000 2.510285 3.646937 3.206343 4.818770 4.232311 3.292981 3.804309 1.423545 2.507107 4.608183 3.607336 2.446820 1.395371 0.000000 2.318660 1.412228 4.939601 4.119638 4.751697 5.231811 3.719426 2.818561 4.329625 6.649462 5.229067 2.386929 1.416375 2.460084 0.000000 3.632444 2.515009 4.522388 2.735819 3.627259 4.836128 2.464610 2.506110 3.914688 6.216403 4.852148 1.424731 2.449491 2.887396 1.387720 0.000000 8.164036 8.790817 3.385500 5.884885 3.633975 2.517295 4.816210 4.615148 3.242096 1.543849 3.320928 5.261852 6.951093 5.661664 7.383208 6.683122 0.000000 5.718820 6.852557 4.670324 6.501263 4.836835 2.523915 5.301124 3.805698 3.548168 3.306185 1.543051 4.772244 4.948754 3.932865 5.733068 5.696544 4.409579 0.000000 1.494924 1.486389 6.608156 6.394918 6.996022 6.899298 6.019800 4.674688 6.080002 8.273839 6.855219 4.634787 2.310586 3.678695 2.309259 3.670947 9.252693 6.913809 0.000000 7.453836 8.590878 3.783766 6.954926 4.772965 2.106187 5.710979 4.565911 3.311582 1.105618 2.642505 5.626702 6.484234 5.131783 7.262740 6.935940 2.197529 2.942963 8.738786 0.000000 7.036594 8.162323 2.436263 6.497913 4.462543 2.099877 5.281860 4.044220 2.565296 1.103349 3.405728 5.150344 6.029601 4.642287 6.810548 6.479965 2.177805 4.013516 8.304672 1.790703 0.000000 6.837484 7.384051 4.299622 5.377316 3.400172 2.104625 4.257710 3.819415 3.245505 2.659410 1.106991 4.374535 5.720299 4.656689 6.104160 5.554804 2.979211 2.188137 7.844237 2.649460 3.710492 0.000000 5.217096 5.624988 3.855990 4.360711 2.892810 2.107961 3.221873 2.450632 2.598800 3.419818 1.103071 2.915746 4.071855 3.199705 4.376666 3.925689 4.035797 2.182328 6.123237 3.700921 4.200371 1.770016 0.000000 2.822075 4.495063 3.280819 5.794728 4.918641 3.256314 4.698442 2.191519 2.696972 4.378812 3.691469 3.444928 2.173376 1.092444 3.452634 3.979322 5.642811 3.697784 4.217583 4.762817 4.274206 4.783238 3.586112 0.000000 4.507464 2.865491 5.330412 2.388537 3.930174 5.678721 2.657818 3.483781 4.784859 7.017943 5.628237 2.187987 3.457572 3.977980 2.188967 1.091025 7.305146 6.563690 4.246929 7.769523 7.331162 6.197725 4.643781 5.069905 0.000000 8.024935 8.454845 2.911597 5.203894 3.080536 2.780871 4.231012 4.352496 3.026698 2.183387 3.763570 4.821806 6.747238 5.525789 7.044647 6.236878 1.102219 5.034806 9.015532 3.106355 2.511877 3.555581 4.241162 5.644877 6.781926 0.000000 8.422153 8.885349 4.117403 5.743515 3.490976 2.807509 4.741546 4.856229 3.695979 2.206189 3.110372 5.330400 7.180089 5.968663 7.497384 6.714095 1.104918 4.264651 9.441124 2.569260 3.108555 2.434407 3.759977 6.056352 7.251375 1.788498 0.000000 9.106046 9.835748 4.146511 6.897763 4.677062 3.465037 5.870394 5.634555 4.194748 2.184684 4.271733 6.330626 7.935319 6.609659 8.428437 7.754288 1.105349 5.174196 10.244480 2.534651 2.518111 3.868961 5.076372 6.483652 8.379321 1.792541 1.789270 0.000000 4.784210 6.168532 4.582035 6.595171 5.160510 2.825473 5.399647 3.494823 3.500929 3.786147 2.194312 4.582882 4.177543 3.236774 5.135505 5.345547 5.064717 1.104364 6.050866 3.555256 4.254911 3.108284 2.527357 2.863135 6.300362 5.562732 5.085077 5.851333 0.000000 6.511320 7.822925 4.930428 7.331812 5.476027 2.796922 6.093545 4.557700 3.983968 3.069668 2.202945 5.637939 5.797267 4.672453 6.683057 6.653960 4.245352 1.104838 7.795762 2.378161 3.713603 2.572763 3.109818 4.241563 7.545015 5.039483 4.192833 4.807310 1.788458 0.000000 6.146279 7.115172 5.653670 6.851227 5.332182 3.468121 5.748826 4.523122 4.468730 4.244764 2.185596 5.280663 5.450555 4.635952 6.104506 6.064145 5.161025 1.105409 7.219081 3.810457 5.046367 2.504736 2.529832 4.518098 6.839857 5.814406 4.810488 5.920377 1.790648 1.786203 0.000000 2.123441 2.124055 6.950080 6.908323 7.609694 7.549645 6.599607 5.273022 6.606735 8.859300 7.673270 5.239063 2.982332 4.270525 2.984082 4.270408 9.836670 7.773597 1.103872 9.382890 8.771134 8.681293 6.988095 4.731214 4.779605 9.526306 10.116664 10.794956 6.882270 8.598533 8.165641 0.000000 2.123126 2.120858 7.481493 7.103220 7.695921 7.511260 6.743386 5.424896 6.836689 8.911321 7.281571 5.386154 3.082455 4.400872 3.084708 4.396306 9.927973 7.175313 1.101038 9.276813 9.015998 8.249907 6.531472 4.863708 4.894214 9.772643 10.039654 10.929765 6.297788 8.079191 7.335161 1.842978 0.000000 C12H14N2O5 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 0 252.13879999999983 AuxInfo=1/0/N:17,18,10,11,14,16,19,8,12,13,15,9,6,7,3,4,5,1,2/E:(1,2)(3,4)(16,17)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:33OOO1O1O1NNC3C3CCC3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;s4s5;;s3s6s8;s6;s6;s7s8;s1;s8s13;s2s13;s12s15;s10;s11;s1s2;s10;s10;s11;s11;s14;s16;s17;s17;s17;s18;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6029723 0.2532151 0.2068603 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= 10153 NPrTT= 52444 LenC2= 9051 LenP2D= 29555. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 3.24D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 213 213 213 213 213 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -949.553400685012 -949.615685156684 -0.062284471672 -949.325040777379 0.290644379305 -948.072905959130 1.252134818249 -949.994113486778 -1.921207527648 -949.965021168487 0.029092318292 -950.019952927396 -0.054931758910 -950.024840160593 -0.004887233196 -950.028226908309 -0.003386747716 -950.028561568633 -0.000334660323 -950.028592350426 -0.000030781794 -950.028595107146 -0.000002756719 -950.028627616489 -0.000032509343 -950.028627177157 0.000000439332 -950.028627935907 -0.000000758750 -950.028627825076 0.000000110831 -950.028628068075 -0.000000242999 -950.028628076887 -0.000000008812 -950.028628077609 -0.000000000722 -950.028628077654 -0.000000000045 -950.028628077685 -0.000000000031 -950.028628077653 0.000000000033 -950.028628078 22 9.457884751370e+02 -5.178269362247e+03 1.803765803251e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 402653184 MDV= 117564765 LenX= 117564765 LenY= 117516800 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= 23871 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185728. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 6.05D+02 1.19D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 6.82D+02 9.22D+00. 99 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 1.91D+00 1.63D-01. 99 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 1.60D-03 3.35D-03. 76 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 3.00D-07 6.31D-05. 12 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 3.42D-11 7.14D-07. 3 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 7.23D-15 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 487 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.042 12.972 172.252 -1.162 7.998 112.928 455.318 31.309 407.068 -5.345 42.544 223.716 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2621.900S Sat Dec 9 10:01:36 2017 -18.84543 -18.83997 -18.79859 -18.79806 -18.73690 -14.20998 -14.03600 -10.04477 -10.00846 -10.00845 -10.00400 -9.98550 -9.96121 -9.94922 -9.94855 -9.94500 -9.93321 -9.90143 -9.88282 -1.10746 -1.06202 -0.97894 -0.95373 -0.94839 -0.85999 -0.83246 -0.75719 -0.73393 -0.70421 -0.68066 -0.67830 -0.63884 -0.60366 -0.58869 -0.58100 -0.56918 -0.51833 -0.50270 -0.49797 -0.49003 -0.48177 -0.46630 -0.44642 -0.44484 -0.43993 -0.43408 -0.42549 -0.41531 -0.39572 -0.39424 -0.38611 -0.38280 -0.35989 -0.35305 -0.35139 -0.34660 -0.34304 -0.34041 -0.32608 -0.32194 -0.31519 -0.30919 -0.30148 -0.26693 -0.25802 -0.25616 -0.23733 -0.22256 -0.20997 -0.20264 -0.13665 -0.07031 -0.04989 -0.02774 -0.00133 0.02340 0.03871 0.06782 0.06998 0.08000 0.08210 0.08594 0.09666 0.10214 0.10484 0.11372 0.12606 0.13167 0.13613 0.14744 0.15445 0.15577 0.15682 0.16921 0.17133 0.17673 0.17823 0.18926 0.19528 0.19857 0.20696 0.21102 0.21907 0.22256 0.22380 0.23831 0.24436 0.25883 0.25983 0.26150 0.27379 0.27812 0.28225 0.29004 0.30032 0.30874 0.32139 0.32861 0.33631 0.34017 0.35222 0.35475 0.35705 0.37568 0.37885 0.38762 0.39461 0.40116 0.40303 0.42761 0.42844 0.43937 0.44962 0.45580 0.47222 0.48838 0.50035 0.52238 0.52729 0.53487 0.54411 0.56020 0.56793 0.58525 0.59508 0.61570 0.62051 0.65844 0.68110 0.68424 0.69992 0.71753 0.73357 0.73467 0.74120 0.76673 0.79035 0.79456 0.80059 0.81496 0.83003 0.84541 0.85285 0.87251 0.90427 0.90823 0.91934 0.93440 0.94420 0.95831 0.97864 0.98832 1.00496 1.02496 1.03792 1.04962 1.05834 1.08233 1.08786 1.10738 1.11327 1.12044 1.14591 1.15569 1.16287 1.18098 1.20574 1.21506 1.26459 1.31786 1.37961 1.40064 1.43333 1.48330 1.60942 1.71602 1.72697 1.74503 1.78831 22.25296 22.42857 22.48254 22.50858 22.53288 22.54204 22.56600 22.61925 22.64412 22.64861 22.67305 22.75425 31.35038 31.50783 41.46061 41.49960 41.51394 41.56673 41.57293 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 O O O 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 -0.246238 -0.254220 -0.249935 -0.207201 -0.201762 -0.107350 0.015113 0.228270 0.132355 -0.337901 -0.341512 0.278107 0.168097 -0.433115 0.242759 -0.528510 -0.656482 -0.658014 -0.203792 0.200529 0.252598 0.227901 0.234619 0.283350 0.308956 0.266697 0.207245 0.212928 0.228272 0.217273 0.221820 0.249079 0.250064 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 O N N C C C C C C C C C C C C -0.246238 -0.254220 -0.249935 -0.207201 -0.201762 -0.107350 0.015113 0.228270 0.132355 0.115226 0.121008 0.278107 0.168097 -0.149765 0.242759 -0.219554 0.030389 0.009351 0.295350 0.00000 -1.06773002e+00 -2.19013688e+00 1.06446966e+00 2.36042379e+02 1.29715169e+01 1.72251629e+02 -1.16184416e+00 7.99843935e+00 1.12927969e+02 -12.8592 -3.6455 -0.0002 0.0007 0.0011 6.0644 30.1897 42.0215 50.9921 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.8305 41.9726 50.9511 60.7041 64.5870 71.3225 82.9571 108.7693 131.5044 170.0903 179.5040 191.0363 197.7744 224.7245 258.2356 284.3866 307.3357 332.6119 337.7505 377.3309 390.3283 415.9231 460.4964 494.8517 541.8462 599.6754 622.9590 651.0493 672.6713 685.1162 694.5080 727.1613 738.6093 755.0230 770.3221 773.1596 797.0497 834.1509 847.2393 880.7012 901.8884 939.2983 958.8755 972.1994 1012.6759 1064.2439 1070.0428 1079.0963 1084.5245 1100.7781 1101.8709 1122.9048 1170.9285 1205.9752 1212.0670 1223.3024 1243.5618 1273.3667 1298.8640 1339.3283 1348.3538 1355.0772 1364.1963 1375.8494 1387.1486 1388.8308 1411.0438 1442.3738 1453.3102 1464.1990 1466.6505 1469.4497 1470.1590 1480.1311 1483.3668 1484.7735 1569.2022 1609.0980 1615.4229 2985.1125 2990.0275 2996.7535 3011.4031 3024.9906 3062.9333 3070.3077 3084.5561 3086.8211 3092.2535 3109.4383 3116.7863 3181.0643 3203.8155 4.4804 4.6667 3.8959 2.6582 2.6393 5.7665 3.5476 6.4911 5.0786 4.2818 3.1020 1.4267 1.9637 1.9344 4.3632 6.9055 2.8913 3.1922 10.3702 4.3804 5.8680 3.0029 5.1427 3.7774 7.1458 4.9590 5.7399 9.6548 6.8608 8.9350 7.9672 6.2504 6.5269 8.3652 1.4183 1.1754 3.9133 7.9424 2.7842 1.4773 1.4033 2.2091 3.6901 6.0833 2.8672 1.4651 2.1276 1.9330 1.8535 4.0205 1.7647 1.0604 2.2946 7.1264 2.7129 1.4820 2.6347 1.8747 1.4126 1.3482 3.0168 1.3786 1.8634 3.7772 1.2158 1.2210 3.1883 5.6342 1.1079 1.0715 1.9468 1.1799 1.0862 1.0589 1.0684 1.3916 6.7854 10.1635 8.2488 1.0354 1.0363 1.0654 1.0614 1.0559 1.0969 1.1010 1.0986 1.0999 1.1015 1.1015 1.1167 1.0934 1.0935 0.0023 0.0048 0.0060 0.0058 0.0065 0.0173 0.0144 0.0452 0.0517 0.0730 0.0589 0.0307 0.0453 0.0576 0.1714 0.3290 0.1609 0.2081 0.6970 0.3675 0.5267 0.3061 0.6425 0.5450 1.2361 1.0507 1.3124 2.4111 1.8291 2.4710 2.2642 1.9472 2.0979 2.8096 0.4959 0.4140 1.4647 3.2561 1.1775 0.6751 0.6725 1.1483 1.9990 3.3876 1.7324 0.9777 1.4353 1.3261 1.2845 2.8703 1.2624 0.7878 1.8536 6.1065 2.3482 1.3067 2.4005 1.7910 1.4041 1.4249 3.2315 1.4915 2.0431 4.2127 1.3784 1.3876 3.7401 6.9062 1.3787 1.3534 2.4673 1.5011 1.3832 1.3668 1.3852 1.8075 9.8443 15.5046 12.6828 5.4360 5.4588 5.6373 5.6709 5.6928 6.0629 6.1149 6.1588 6.1750 6.2054 6.2746 6.3914 6.5190 6.6128 1.3282 1.5609 1.8092 8.0337 1.9597 1.8838 1.3480 4.9957 0.9252 0.3630 2.2942 1.0795 0.2462 1.7676 0.7782 2.9231 5.1215 7.2844 0.1197 2.4890 6.9801 8.3827 7.2136 8.0781 14.8318 15.5882 3.1944 3.1766 2.6683 2.4716 3.9917 12.4541 3.1766 7.6782 5.1878 7.8946 17.7633 28.1486 28.9221 6.3816 42.7509 10.8496 14.6853 159.5213 14.2146 6.1210 10.7609 0.8305 52.1870 20.0083 19.3428 1.5092 24.1971 329.2314 21.8496 32.0705 113.2610 243.6221 55.1940 14.6253 81.3311 14.7171 58.1031 11.8492 8.7384 37.7897 148.5162 38.9822 23.1565 10.0019 135.3416 42.6813 13.5942 3.0502 21.5104 62.0718 302.4373 21.8006 21.5185 21.6504 22.1270 25.5217 38.1316 104.5290 2.7205 6.6069 39.2856 43.8035 46.6705 27.8227 21.6074 0.5171 9.8326 8 8 8 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 -0.03 0.03 -0.11 -0.01 0.01 -0.03 -0.04 -0.15 -0.04 0.02 -0.07 0.23 0.02 -0.04 -0.04 0.01 0.02 0.02 0.02 -0.05 0.08 -0.01 -0.02 0.00 -0.01 -0.05 -0.01 0.00 -0.02 0.00 0.05 0.14 0.04 0.01 -0.03 0.04 -0.02 0.01 -0.06 -0.02 0.00 -0.05 -0.01 0.00 -0.01 0.01 -0.03 0.05 -0.03 0.03 -0.21 0.07 0.18 0.18 -0.03 0.04 -0.10 0.04 0.07 0.11 -0.03 -0.18 0.04 0.06 0.20 -0.02 0.05 0.16 0.01 -0.03 0.01 -0.09 0.02 -0.03 0.08 -0.07 -0.07 -0.33 -0.03 0.20 -0.25 -0.04 -0.01 -0.19 0.06 0.12 0.24 0.07 0.16 0.22 0.09 0.27 0.19 0.00 0.10 -0.11 -0.05 0.01 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