Gaussian 09 GINC-KIMIK2075 CBGUSER 000227791 EM64L-G09RevD.01 7-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 284.1821999999998 0 1 AuxInfo=1/0/N:21,22,19,20,15,17,16,10,18,12,7,14,11,13,9,8,5,6,3,4,2,1/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.1,20.1/rA:32OOO1O1N2NC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;;;s3s4;;s5s7;s1;s7s9;s6s8;;s2s9;s5s12;s7;s11s12;s13s15;s1s2;s12;s14;s19;s20s21;s10;s15;s16;s17;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1254.inp" -scrdir="/scratch/" chk=000227791.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 000227791 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 4 5 5 6 7 7 7 8 9 9 10 11 12 12 12 13 14 15 15 16 17 18 18 19 19 20 20 21 21 22 9 18 13 18 6 6 8 14 11 8 10 15 11 10 13 23 16 14 16 19 17 20 17 24 25 26 27 28 21 29 22 30 22 31 32 1.3883 1.4657 1.3865 1.4669 1.2216 1.2143 1.3322 1.3899 1.4784 1.4852 1.4222 1.3941 1.4459 1.3737 1.4306 1.0862 1.3817 1.4269 1.4217 1.4308 1.3757 1.4331 1.4154 1.0914 1.0974 1.0864 1.0982 1.0978 1.3713 1.0905 1.371 1.0926 1.429 1.0903 1.0917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 13 8 3 3 4 8 8 10 5 5 7 1 1 10 7 7 9 6 6 8 14 14 16 2 2 9 5 5 12 7 7 17 11 11 12 13 13 15 1 1 1 2 2 27 12 12 21 14 14 22 19 19 22 20 20 21 1 2 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 18 18 14 4 11 11 10 15 15 7 11 11 10 13 13 9 23 23 8 16 16 16 19 19 9 17 17 12 20 20 17 24 24 12 25 25 15 26 26 2 27 28 27 28 28 21 29 29 22 30 30 22 31 31 21 32 32 106.0513 106.1263 119.7343 125.1902 116.3172 118.4747 117.9431 119.7361 122.3131 117.0439 121.2394 121.7022 127.837 109.8903 122.2726 115.5564 122.0333 122.4095 121.7808 118.4054 119.8091 117.9493 119.0438 123.0059 109.8482 128.0182 122.1329 121.7011 118.5366 119.759 121.5847 119.8655 118.5497 119.5097 120.6017 119.8879 116.1349 122.3869 121.4782 108.0709 107.9206 107.8608 107.8509 107.814 117.0312 120.0885 118.7215 121.19 119.5193 118.244 122.2364 120.66 120.8422 118.4978 120.9276 120.6132 118.4592 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 9 9 9 18 18 13 13 13 14 14 8 8 3 3 4 4 10 10 15 15 8 8 15 15 8 8 10 10 5 5 7 7 1 1 13 13 1 1 10 10 6 6 8 8 16 16 19 19 14 14 19 19 14 14 16 16 2 2 9 9 5 5 12 12 7 7 24 24 12 12 29 29 14 14 30 30 19 19 31 31 1 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 9 9 18 18 18 13 13 18 18 18 8 8 14 14 11 11 11 11 8 8 8 8 10 10 10 10 15 15 15 15 11 11 11 11 10 10 10 10 13 13 13 13 16 16 16 16 14 14 14 14 16 16 16 16 19 19 19 19 17 17 17 17 20 20 20 20 17 17 17 17 21 21 21 21 22 22 22 22 22 22 22 22 10 13 2 27 28 9 17 1 27 28 7 11 12 20 8 16 8 16 5 11 5 11 9 23 9 23 17 24 17 24 6 16 6 16 7 23 7 23 2 17 2 17 12 25 12 25 5 20 5 20 11 25 11 25 21 29 21 29 15 26 15 26 22 30 22 30 13 26 13 26 22 31 22 31 21 32 21 32 20 32 20 32 179.3166 -0.843 1.1566 -115.2287 117.4673 0.5265 -179.7839 -1.0365 115.3941 -117.3776 -177.5927 1.0464 1.0502 -179.6149 148.3198 -32.4684 -33.1396 146.0722 110.3934 -68.2389 -68.6164 112.7513 -179.6552 0.052 -0.6725 179.0346 179.8576 -0.1791 0.8927 -179.1441 176.5645 -2.6364 -4.8602 175.9388 179.8914 0.1855 0.0688 -179.6371 0.2056 -179.5056 -179.9434 0.3454 -177.1784 2.516 2.0494 -178.2562 -1.5625 179.1106 178.7967 -0.5302 -0.0449 -179.7415 179.5808 -0.1159 0.361 -179.6232 -179.2607 0.7551 -179.8089 0.2675 -0.1536 179.9228 -178.9904 0.8225 0.3578 -179.8294 -0.4453 179.479 179.591 -0.4847 -0.0167 179.9969 179.967 -0.0194 -0.0102 179.9232 -179.8153 0.1182 -0.1636 179.9016 179.8231 -0.1117 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 192 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 32 32 32 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= 11628 NPrTT= 61218 LenC2= 9909 LenP2D= 32300. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.15D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00553 0.00830 0.01593 0.01662 0.01701 0.01728 0.01796 0.01826 0.01926 0.01940 0.01943 0.02017 0.02029 0.02048 0.02081 0.02088 0.02089 0.02137 0.02167 0.02179 0.02213 0.02255 0.02273 0.02745 0.03125 0.07533 0.09649 0.09904 0.10186 0.11728 0.15534 0.15691 0.15713 0.15986 0.16000 0.16001 0.16008 0.16038 0.16837 0.21977 0.22238 0.22503 0.23128 0.23583 0.24156 0.24434 0.24646 0.24661 0.24925 0.24954 0.24984 0.26033 0.26285 0.29290 0.31906 0.33201 0.33749 0.33949 0.33968 0.34387 0.34519 0.34545 0.34620 0.34672 0.34782 0.34789 0.35237 0.35474 0.37879 0.38037 0.38733 0.39845 0.40380 0.40684 0.41171 0.41792 0.43411 0.44673 0.45336 0.45748 0.47192 0.48120 0.48380 0.48763 0.49975 0.50556 0.56969 0.70832 0.93036 RFO step: Lambda=-1.16558899D-08. 1 2 0.00051620 0.00000041 0.00000319 0.00000317 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 2.67957 2.80549 2.66970 2.81829 2.44763 2.43688 2.55848 2.61383 2.79930 2.80869 2.70266 2.68514 2.74410 2.62811 2.67103 2.06531 2.63545 2.74103 2.69303 2.70600 2.64102 2.70419 2.67752 2.06563 2.06872 2.06439 2.08953 2.08000 2.63922 2.07150 2.64131 2.06724 2.70837 2.06923 2.06999 1.83607 1.83486 2.10552 2.16981 2.05170 2.06087 2.11706 2.06661 2.09816 2.03274 2.07923 2.16935 2.22356 1.92381 2.13510 2.04316 2.13884 2.10083 2.14016 2.02460 2.11522 2.03951 2.08893 2.15403 1.92887 2.23030 2.12325 2.13422 2.07077 2.07777 2.12836 2.06088 2.09394 2.08490 2.08403 2.11336 2.03801 2.12081 2.12436 1.87499 1.90625 1.90476 1.89835 1.90031 1.97652 2.09462 2.08238 2.10618 2.09595 2.05809 2.12906 2.10021 2.09723 2.08574 2.10867 2.09213 2.08237 3.04122 -0.14076 0.21085 -1.84534 2.26857 0.11945 -3.06399 -0.20318 1.85814 -2.26378 -3.03038 0.04856 0.05833 -3.11477 2.52832 -0.69843 -0.65446 2.40197 2.50714 -0.56820 -0.57877 2.62907 -3.10619 0.00673 -0.02127 3.09165 3.11316 -0.02738 0.02662 -3.11392 2.93140 -0.12070 -0.27809 2.95299 3.09825 -0.01532 0.00151 -3.11206 0.01346 -3.08928 3.11708 0.01434 -2.97555 0.12094 0.08220 -3.10450 -0.09416 3.07907 3.08653 -0.02343 0.02163 -3.07408 3.12254 0.02683 0.01337 -3.13366 -3.08643 0.04971 -3.10502 0.03522 -0.00947 3.13076 -3.09415 0.03327 0.01697 -3.13879 -0.01073 3.13222 3.12979 -0.01044 0.00330 -3.14144 -3.13277 0.00567 -0.00044 3.13518 -3.12727 0.00835 -0.01001 3.13752 3.13471 -0.00094 -0.00002 0.00004 0.00001 -0.00004 0.00000 -0.00003 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 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 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 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 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00006 0.00002 -0.00009 -0.00002 -0.00003 -0.00001 0.00000 0.00008 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 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 -0.00001 0.00003 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00005 0.00001 0.00003 0.00004 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00002 0.00005 -0.00001 -0.00004 -0.00008 0.00000 0.00008 0.00002 -0.00004 0.00006 0.00001 0.00003 0.00007 0.00009 -0.00003 0.00003 -0.00008 -0.00002 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-0.00009 0.00004 0.00004 -0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00011 -0.00006 -0.00003 0.00013 0.00010 -0.00004 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00002 -0.00086 -0.00113 0.00186 0.00180 0.00190 0.00122 0.00090 -0.00189 -0.00195 -0.00185 0.00007 0.00006 -0.00007 0.00002 0.00019 0.00014 0.00016 0.00012 -0.00018 -0.00017 -0.00018 -0.00017 -0.00006 -0.00007 -0.00006 -0.00007 0.00000 -0.00003 0.00000 -0.00003 -0.00008 -0.00003 -0.00008 -0.00003 -0.00024 -0.00023 0.00006 0.00007 -0.00005 0.00025 -0.00030 0.00000 0.00004 0.00003 0.00000 -0.00001 0.00004 -0.00005 0.00004 -0.00005 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00002 0.00001 0.00001 0.00030 0.00029 -0.00006 -0.00007 -0.00004 -0.00006 0.00005 0.00003 0.00006 0.00007 0.00009 0.00010 0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 2.67952 2.80565 2.66976 2.81808 2.44765 2.43681 2.55843 2.61383 2.79934 2.80868 2.70265 2.68514 2.74412 2.62813 2.67103 2.06531 2.63544 2.74104 2.69305 2.70598 2.64100 2.70418 2.67752 2.06563 2.06872 2.06439 2.08958 2.07996 2.63923 2.07150 2.64131 2.06724 2.70836 2.06923 2.06998 1.83589 1.83478 2.10554 2.16985 2.05165 2.06088 2.11701 2.06666 2.09817 2.03280 2.07923 2.16930 2.22360 1.92380 2.13505 2.04318 2.13882 2.10083 2.14018 2.02456 2.11523 2.03951 2.08894 2.15402 1.92878 2.23034 2.12329 2.13422 2.07079 2.07776 2.12835 2.06090 2.09393 2.08489 2.08404 2.11336 2.03801 2.12083 2.12435 1.87488 1.90619 1.90472 1.89848 1.90041 1.97648 2.09461 2.08237 2.10619 2.09595 2.05807 2.12907 2.10022 2.09725 2.08572 2.10867 2.09215 2.08235 3.04036 -0.14190 0.21271 -1.84355 2.27047 0.12067 -3.06309 -0.20507 1.85619 -2.26563 -3.03031 0.04862 0.05826 -3.11475 2.52850 -0.69829 -0.65430 2.40209 2.50696 -0.56837 -0.57895 2.62890 -3.10625 0.00666 -0.02133 3.09158 3.11315 -0.02741 0.02662 -3.11394 2.93133 -0.12073 -0.27817 2.95296 3.09801 -0.01555 0.00157 -3.11199 0.01341 -3.08903 3.11678 0.01434 -2.97550 0.12097 0.08220 -3.10451 -0.09411 3.07902 3.08657 -0.02349 0.02163 -3.07407 3.12254 0.02684 0.01339 -3.13365 -3.08642 0.04972 -3.10472 0.03550 -0.00953 3.13069 -3.09419 0.03322 0.01702 -3.13876 -0.01067 3.13229 3.12987 -0.01035 0.00332 -3.14144 -3.13275 0.00568 -0.00045 3.13516 -3.12726 0.00835 -0.01003 3.13751 3.13470 -0.00094 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000006 0.002923 0.000516 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.803312e-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 R35 1 1 2 2 3 4 5 5 6 7 7 7 8 9 9 10 11 12 12 12 13 14 15 15 16 17 18 18 19 19 20 20 21 21 22 9 18 13 18 6 6 8 14 11 8 10 15 11 10 13 23 16 14 16 19 17 20 17 24 25 26 27 28 21 29 22 30 22 31 32 1.418 1.4846 1.4127 1.4914 1.2952 1.2895 1.3539 1.3832 1.4813 1.4863 1.4302 1.4209 1.4521 1.3907 1.4134 1.0929 1.3946 1.4505 1.4251 1.432 1.3976 1.431 1.4169 1.0931 1.0947 1.0924 1.1057 1.1007 1.3966 1.0962 1.3977 1.0939 1.4332 1.095 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 13 8 3 3 4 8 8 10 5 5 7 1 1 10 7 7 9 6 6 8 14 14 16 2 2 9 5 5 12 7 7 17 11 11 12 13 13 15 1 1 1 2 2 27 12 12 21 14 14 22 19 19 22 20 20 21 1 2 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 18 18 14 4 11 11 10 15 15 7 11 11 10 13 13 9 23 23 8 16 16 16 19 19 9 17 17 12 20 20 17 24 24 12 25 25 15 26 26 2 27 28 27 28 28 21 29 29 22 30 30 22 31 31 21 32 32 105.1993 105.1296 120.6376 124.321 117.5539 118.0791 121.2988 118.408 120.216 116.4677 119.1312 124.2947 127.4005 110.2259 122.3323 117.0644 122.5466 120.3685 122.6219 116.0008 121.1934 116.8555 119.687 123.4169 110.5162 127.7868 121.6533 122.282 118.6466 119.0473 121.9462 118.0796 119.9741 119.456 119.4061 121.0863 116.7696 121.5133 121.7171 107.4293 109.2198 109.1344 108.7673 108.8797 113.2463 120.0126 119.3115 120.6751 120.0892 117.9196 121.986 120.3334 120.1624 119.5039 120.8176 119.8705 119.311 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 9 9 9 18 18 13 13 13 14 14 8 8 3 3 4 4 10 10 15 15 8 8 15 15 8 8 10 10 5 5 7 7 1 1 13 13 1 1 10 10 6 6 8 8 16 16 19 19 14 14 19 19 14 14 16 16 2 2 9 9 5 5 12 12 7 7 24 24 12 12 29 29 14 14 30 30 19 19 31 1 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 9 9 18 18 18 13 13 18 18 18 8 8 14 14 11 11 11 11 8 8 8 8 10 10 10 10 15 15 15 15 11 11 11 11 10 10 10 10 13 13 13 13 16 16 16 16 14 14 14 14 16 16 16 16 19 19 19 19 17 17 17 17 20 20 20 20 17 17 17 17 21 21 21 21 22 22 22 22 22 22 22 10 13 2 27 28 9 17 1 27 28 7 11 12 20 8 16 8 16 5 11 5 11 9 23 9 23 17 24 17 24 6 16 6 16 7 23 7 23 2 17 2 17 12 25 12 25 5 20 5 20 11 25 11 25 21 29 21 29 15 26 15 26 22 30 22 30 13 26 13 26 22 31 22 31 21 32 21 32 20 32 20 174.2489 -8.0651 12.0809 -105.7303 129.9797 6.8442 -175.5537 -11.6412 106.4635 -129.7051 -173.6279 2.7822 3.3421 -178.4633 144.862 -40.0173 -37.4978 137.6229 143.6486 -32.5555 -33.1611 150.6348 -177.9714 0.3855 -1.2188 177.1382 178.3709 -1.5688 1.5254 -178.4142 167.957 -6.9157 -15.9332 169.194 177.5167 -0.878 0.0866 -178.3081 0.771 -177.0029 178.5955 0.8216 -170.4863 6.9294 4.7097 -177.8746 -5.3949 176.4175 176.845 -1.3427 1.2395 -176.1316 178.9082 1.5371 0.7662 -179.5457 -176.8396 2.8484 -177.9044 2.0178 -0.5428 179.3794 -177.2818 1.9064 0.9723 -179.8395 -0.6149 179.4631 179.3236 -0.5983 0.189 -179.9912 -179.4947 0.3251 -0.0251 179.6326 -179.1794 0.4783 -0.5735 179.7669 179.6055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.1821999999998 AuxInfo=1/0/N:21,22,19,20,15,17,16,10,18,12,7,14,11,13,9,8,5,6,3,4,2,1/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.1,20.1/rA:32OOO1O1N2NC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;;;s3s4;;s5s7;s1;s7s9;s6s8;;s2s9;s5s12;s7;s11s12;s13s15;s1s2;s12;s14;s19;s20s21;s10;s15;s16;s17;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.373646 0.000000 5.953255 7.136256 0.000000 4.885508 5.444372 2.162470 0.000000 5.798207 6.332834 4.684179 4.193685 0.000000 5.321483 6.234978 1.221553 1.214272 3.772883 0.000000 3.704157 4.121851 4.109169 2.811195 2.404145 3.006900 0.000000 4.964466 5.605746 3.568862 2.898094 1.332226 2.554988 1.485203 0.000000 1.388315 2.305582 5.206991 3.905226 4.569076 4.372684 2.365407 3.722536 0.000000 2.480727 3.608470 4.174386 3.166583 3.410052 3.324765 1.422197 2.491595 1.373657 0.000000 5.605283 6.472500 2.297684 2.317780 2.421415 1.478449 2.559932 1.445857 4.497359 3.228348 0.000000 7.537162 8.400638 4.160752 4.681402 2.460113 3.767488 4.285001 2.801131 6.418630 5.085531 2.421874 0.000000 2.307663 1.386486 6.039239 4.330645 4.979011 5.050369 2.752016 4.237094 1.430556 2.456000 5.153285 7.036087 0.000000 7.038546 7.707463 4.928977 4.929583 1.389891 4.249228 3.697247 2.354439 5.862037 4.615795 2.771671 1.426897 6.349417 0.000000 4.131987 3.704618 5.107866 3.376105 3.093196 3.915723 1.394144 2.490684 2.760737 2.466986 3.571210 5.142334 2.368856 4.408248 0.000000 6.871432 7.823282 2.756511 3.484011 2.824761 2.457298 3.813491 2.446566 5.803902 4.482383 1.381672 1.421720 6.491082 2.441093 4.774683 0.000000 3.611719 2.482872 6.032713 4.140271 4.416790 4.898356 2.452352 3.804735 2.456165 2.895765 4.819337 6.529775 1.375744 5.770605 1.415399 6.097133 0.000000 1.465720 1.466949 7.103811 5.741323 6.783947 6.389595 4.583416 5.992067 2.280579 3.628582 6.725839 8.698298 2.281258 8.104648 4.588954 8.049654 3.632033 0.000000 8.905987 9.825270 5.132729 5.947323 3.748844 4.963649 5.712329 4.229737 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7.582250 6.153292 9.834359 8.541112 5.872345 3.445777 10.287714 3.944206 8.165204 4.674048 9.554134 12.122606 2.164790 3.444575 1.094987 2.190623 8.412768 7.650194 4.899612 10.133192 12.726157 12.759472 2.506049 4.363300 0.000000 10.547114 10.743689 8.153918 8.275950 4.580575 7.551810 6.990519 5.794105 9.271469 8.166439 6.118264 3.931958 9.404695 3.444814 7.164729 5.354294 8.452193 11.454232 3.438394 2.162995 2.188851 1.095389 8.340557 6.444180 6.024210 8.814442 12.141763 12.046333 4.349293 2.522848 2.508719 0.000000 0.6112340 0.1558619 0.1303634 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= 229 229 230 230 230 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 11628 NPrTT= 61218 LenC2= 9868 LenP2D= 32054. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 4.92D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 228 228 229 229 229 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1024.29788743381 -1024.42149851479 -0.123611080985 -1024.59209771366 -0.170599198867 -1023.66536059333 0.926737120325 -1024.58852449206 -0.923163898726 -1024.68362302660 -0.095098534538 -1024.68589073992 -0.002267713322 -1024.68629251758 -0.000401777658 -1024.68635490230 -0.000062384720 -1024.68637423187 -0.000019329574 -1024.68642284425 -0.000048612377 -1024.68642638722 -0.000003542975 -1024.68642428380 0.000002103423 -1024.68642719478 -0.000002910977 -1024.68642734135 -0.000000146568 -1024.68642735903 -0.000000017687 -1024.68642735955 -0.000000000512 -1024.68642735963 -0.000000000080 -1024.68642735963 -0.000000000006 -1024.68642736 19 1.021183997004e+03 -5.711886101518e+03 2.006340401980e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194294 IEndB= 194294 NGot= 402653184 MDV= 402533371 LenX= 402533371 LenY= 402475330 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.25305624e+00 -8.57793618e-01 1.47503456e-03 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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.001813083 0.001960598 0.016023288 -0.014394029 -0.003896388 -0.009014236 0.029849015 0.067387634 0.065444788 -0.080278213 0.005517474 -0.060773328 0.010049233 -0.011983959 -0.002250465 0.044713217 -0.057360824 -0.002779364 0.007768626 0.001994529 0.008638974 -0.006103794 0.009873661 -0.002758863 -0.005784061 -0.003715020 -0.018657116 0.006323645 0.001909090 -0.003380123 0.001725666 -0.016146109 -0.000157610 0.006761189 0.005776996 0.002301965 0.011029188 0.004914460 0.017164991 -0.008955255 -0.010641433 -0.004337387 -0.000418415 -0.004376431 -0.010978462 0.008472041 0.008193339 0.003373017 0.005197129 -0.000934090 -0.007930970 -0.006304279 -0.000398779 0.002541529 -0.009490756 0.015945156 0.002905081 -0.021461598 -0.000079705 -0.002685573 0.012638226 -0.012812332 -0.001627862 0.020097960 -0.002244614 0.001504482 0.001431920 0.000879206 0.004267491 0.002217881 0.000417280 -0.000477122 -0.001828139 -0.000655555 -0.000514590 -0.002279455 -0.000852674 -0.003218571 -0.006794350 -0.001166709 0.003332385 -0.007245804 0.000677365 0.002989139 0.002252988 0.003251114 0.000951725 -0.001397735 -0.000091346 -0.000073010 0.003221091 0.001183896 0.000672065 0.000799949 -0.002525831 -0.000496268 0.080278213 0.017654457 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1024.70959992449 -1024.70964559583 -0.000045671332 -1024.70964448598 0.000001109850 -1024.70964535691 -0.000000870936 -1024.70964584549 -0.000000488574 -1024.70964620462 -0.000000359134 -1024.70964621205 -0.000000007433 -1024.70964621279 -0.000000000739 -1024.70964621286 -0.000000000065 -1024.70964621281 0.000000000046 -1024.70964621 10 1.020060090631e+03 -5.670391472073e+03 1.986313044947e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194294 IEndB= 194294 NGot= 402653184 MDV= 402533371 LenX= 402533371 LenY= 402475330 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.820664 -18.817081 -18.806149 -18.804599 -14.215278 -14.020816 -10.024048 -9.984981 -9.982677 -9.980503 -9.977887 -9.967977 -9.955097 -9.949747 -9.935987 -9.934928 -9.933704 -9.932225 -9.928024 -9.925128 -9.922937 -9.916872 -1.113664 -1.037255 -0.957941 -0.953663 -0.896275 -0.805162 -0.793297 -0.787257 -0.732454 -0.715298 -0.698068 -0.692090 -0.654316 -0.635467 -0.607083 -0.581257 -0.567028 -0.565168 -0.562393 -0.508486 -0.499523 -0.495482 -0.476686 -0.469792 -0.467192 -0.461618 -0.452459 -0.449278 -0.436073 -0.417485 -0.410302 -0.408571 -0.403501 -0.396195 -0.393332 -0.372750 -0.365719 -0.354449 -0.340776 -0.335108 -0.334102 -0.330516 -0.319142 -0.316364 -0.305148 -0.288942 -0.272672 -0.261961 -0.259563 -0.241883 -0.235873 -0.226080 -0.224496 -0.191469 -0.140519 -0.108717 -0.076263 -0.045473 -0.043420 -0.030240 0.015388 0.024918 0.045708 0.055726 0.063528 0.083172 0.092931 0.096686 0.100296 0.108602 0.114913 0.120928 0.126196 0.126621 0.136140 0.150123 0.165796 0.170945 0.173119 0.176269 0.184933 0.189186 0.197807 0.202614 0.212768 0.215767 0.225824 0.230939 0.234311 0.239888 0.241481 0.250162 0.255414 0.267219 0.272585 0.282241 0.285899 0.293227 0.300216 0.307128 0.319055 0.321899 0.327276 0.332156 0.339147 0.343457 0.343859 0.348960 0.355244 0.361688 0.364916 0.366470 0.374254 0.381460 0.385906 0.388341 0.391595 0.403401 0.406549 0.410350 0.418450 0.420995 0.427670 0.439638 0.455697 0.459117 0.470382 0.479957 0.491582 0.502828 0.507190 0.515460 0.529582 0.532196 0.550952 0.567469 0.578704 0.593908 0.600188 0.606261 0.609774 0.617548 0.621499 0.640457 0.651023 0.654584 0.675032 0.699266 0.718512 0.720684 0.733128 0.741938 0.747264 0.764042 0.788412 0.792065 0.810662 0.815751 0.826708 0.834638 0.856671 0.865930 0.891225 0.895464 0.920252 0.924788 0.943922 0.944386 0.959304 0.965594 0.977979 0.989985 1.019362 1.031766 1.046954 1.067410 1.080680 1.094150 1.116071 1.139553 1.152859 1.182329 1.191373 1.209226 1.238539 1.270214 1.301456 1.347968 1.372322 1.429520 1.440111 1.478436 1.611971 1.709020 1.741206 1.748691 22.231343 22.372008 22.445166 22.460771 22.523247 22.546337 22.548106 22.563622 22.608248 22.638317 22.658572 22.695049 22.701529 22.725833 22.751485 22.771910 31.330130 31.546372 41.461790 41.520912 41.535218 41.536334 29.116307 29.116338 29.116537 29.116857 22.046971 22.044924 15.959533 15.953077 15.953675 15.953827 15.953534 15.953528 15.952567 15.953071 15.954474 15.955802 15.955785 15.954041 15.954073 15.953564 15.954759 15.954735 2.492407 2.307337 2.821842 2.816438 1.796110 1.542268 1.642420 1.804221 1.666475 1.760416 1.702143 1.739628 1.945328 1.727932 1.774793 1.631319 1.493539 1.794839 1.825979 1.348475 1.948615 2.026164 1.556384 1.366897 1.432190 1.700416 1.663075 1.779985 2.008501 1.470632 1.362247 1.372861 1.433573 1.394720 1.278598 1.676736 1.133481 1.532689 1.535790 1.281590 1.485915 2.158846 1.749377 2.202067 1.269359 1.412675 2.395208 2.279250 1.564993 1.820876 1.905485 1.670215 1.783337 1.915406 2.492265 1.658978 1.768098 1.535360 1.557840 1.652489 2.029896 2.086060 2.419057 2.946362 2.004253 1.348132 1.905432 1.380562 1.670092 1.789209 1.217659 1.326436 1.483723 1.601411 1.633730 1.477037 2.085364 1.807600 1.664897 2.166625 2.487210 1.500818 1.949780 1.415669 1.245697 1.415173 1.500046 1.113088 1.553169 1.666925 1.411730 1.887815 1.758271 1.714230 1.615653 1.873807 1.393990 1.934128 1.989172 1.523038 1.707155 1.426853 1.813248 1.878379 1.758145 2.007775 1.542874 1.532992 1.875683 1.740951 1.966008 1.646861 1.884668 2.147752 1.909189 1.971080 1.992967 1.671805 1.913022 1.899793 1.838856 2.121510 1.973291 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19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H -0.250957 -0.247828 -0.181353 -0.148209 0.021524 0.024644 0.424079 -0.142735 0.203337 -0.485224 0.228439 0.449433 0.170593 -0.102353 -0.376104 -0.409264 -0.333325 -0.218764 -0.388459 -0.314875 -0.248738 -0.210860 0.268557 0.245889 0.285829 0.255784 0.241107 0.239440 0.245630 0.273236 0.240130 0.241396 0.00000 -14.02082 -10.02405 -9.98498 -9.98268 -9.98050 -9.97789 -9.96798 -9.95510 -9.94975 -9.93599 -9.93493 -9.93370 -9.93222 -9.92802 -9.92513 -9.92294 -9.91687 -1.11366 -1.03726 -0.95794 -0.95366 -0.89628 -0.80516 -0.79330 -0.78726 -0.73245 -0.71530 -0.69807 -0.69209 -0.65432 -0.63547 -0.60708 -0.58126 -0.56703 -0.56517 -0.56239 -0.50849 -0.49952 -0.49548 -0.47669 -0.46979 -0.46719 -0.46162 -0.45246 -0.44928 -0.43607 -0.41749 -0.41030 -0.40857 -0.40350 -0.39619 -0.39333 -0.37275 -0.36572 -0.35445 -0.34078 -0.33511 -0.33410 -0.33052 -0.31914 -0.31636 -0.30515 -0.28894 -0.27267 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13242 0.85925 0.95453 0.90985 0.94494 1.29069 1.16988 0.16463 0.44947 0.38677 1.13242 0.85924 0.95528 0.90965 1.02545 1.22403 1.15390 0.25628 0.39912 0.34077 1.13277 0.85881 0.99184 0.93210 1.18446 1.14648 0.95052 0.39939 0.35351 0.25259 1.13279 0.85878 0.99404 0.93652 0.98073 1.25659 1.04057 0.27073 0.40920 0.29659 1.15974 0.83025 0.88344 0.77991 0.95742 1.07362 0.89473 -0.05422 0.24747 0.27917 1.15966 0.83049 0.89042 0.66992 0.97304 0.98777 0.94742 0.21232 0.20957 0.12354 1.17431 0.81389 0.75065 0.43593 0.88444 0.84821 0.88049 -0.14265 0.09241 -0.16537 1.17440 0.81371 0.76661 0.43817 0.92827 0.86108 0.77509 -0.07301 0.13507 0.22559 1.17437 0.81391 0.77117 0.31983 0.87852 0.86867 0.81930 -0.04121 0.12497 0.07608 1.17429 0.81400 0.74462 0.57163 0.89447 0.84474 0.90267 0.10227 0.21899 0.19510 1.17434 0.81384 0.75957 0.38943 0.89927 0.81867 0.86459 -0.09537 -0.04876 0.16827 1.17433 0.81387 0.75698 0.40812 0.92434 0.88265 0.81184 -0.16928 -0.14825 0.11050 1.17440 0.81392 0.77404 0.32963 0.76099 0.86802 0.92870 -0.01729 0.15302 0.04405 1.17438 0.81380 0.76592 0.41033 0.86815 0.90104 0.81057 0.10024 0.05851 0.17669 1.17438 0.81402 0.75228 0.56811 0.92288 0.80469 0.88080 0.09716 0.18659 0.17537 1.17438 0.81387 0.75442 0.61164 0.92009 0.92722 0.76484 0.08012 0.16071 0.19956 1.17432 0.81413 0.74613 0.54659 0.90590 0.84531 0.88598 0.04123 0.22164 0.15695 1.17462 0.81398 0.77779 0.62197 0.81363 0.89173 0.78645 0.05848 0.15581 0.11033 1.17438 0.81403 0.75400 0.55790 0.90745 0.90543 0.79874 0.06966 0.17702 0.22623 1.17440 0.81400 0.75653 0.54749 0.92324 0.89292 0.79308 0.01110 0.18591 0.21723 1.17441 0.81413 0.75518 0.54440 0.94386 0.87361 0.78564 0.15612 0.02224 0.17740 1.17443 0.81412 0.75801 0.54831 0.92759 0.88842 0.78071 0.02565 0.10973 0.18789 0.51194 0.22076 0.51140 0.22228 0.50698 0.20587 0.51060 0.23559 0.51362 0.24759 0.51427 0.24251 0.51402 0.24156 0.51133 0.22015 0.51474 0.24741 0.51456 0.24709 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 O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H -0.262409 -0.256155 -0.202481 -0.176537 -0.051520 -0.004166 0.427687 -0.044977 0.194388 -0.462782 0.256128 0.434898 0.170536 -0.079626 -0.376286 -0.406841 -0.338182 -0.204800 -0.384843 -0.315904 -0.246994 -0.214849 0.267301 0.266317 0.287153 0.253812 0.238791 0.243215 0.244417 0.268515 0.237848 0.238346 0.00000 1.05922651e+00 -1.04567290e+00 -1.79070819e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6923 -2.6578 -0.4552 3.8105 -86.1816 -134.3777 -127.5124 0.2628 -1.9001 1.2748 29.8423 -18.3538 -11.4885 0.2628 -1.9001 1.2748 16.1924 -40.4714 -26.6010 32.9607 -2.2119 30.6582 -7.2762 -16.3926 -28.3989 18.2145 -6452.0450 -1734.0467 -644.2342 -180.3513 -100.0392 -1.8436 -310.8316 112.7190 -292.5174 -1543.4476 -1500.5726 -383.0433 -62.9113 1.4989 35.0962 0 -1024.7096462 7.527E-9 1.381E-5 22.1870248,-13.6456075,-8.5414172,0.1953869,-1.4126412,0.947768 C01 [X(C16H10N2O4)] 1.0592265 -1.0456729 -0.1790708 @ 0.000046661 0.000006470 0.000011506 -0.000008510 0.000019931 0.000042959 0.000008399 -0.000006276 0.000004271 0.000023220 -0.000010788 0.000020158 0.000000477 0.000018762 0.000002596 -0.000035155 0.000031067 -0.000018668 0.000005188 0.000004961 0.000004400 -0.000002789 -0.000018673 -0.000006326 -0.000031512 -0.000000563 0.000007884 0.000006993 -0.000002946 -0.000005075 0.000016634 -0.000021253 -0.000000498 0.000012778 -0.000004190 -0.000004057 0.000018312 0.000007558 -0.000004465 -0.000006899 -0.000010491 0.000001619 -0.000004360 -0.000001391 -0.000002498 -0.000012262 0.000012307 0.000004351 -0.000001265 0.000002896 0.000002038 -0.000022514 -0.000041111 -0.000059545 -0.000005565 0.000002214 0.000000569 0.000002043 0.000003659 -0.000002206 -0.000000499 -0.000004023 -0.000002921 0.000000607 0.000002027 -0.000002074 -0.000000295 -0.000001426 0.000002115 -0.000002086 0.000001653 -0.000001096 0.000000998 -0.000000929 0.000001457 0.000000395 0.000001449 -0.000000852 -0.000003997 0.000006307 0.000008746 -0.000003036 0.000004941 0.000004005 -0.000000294 -0.000001199 -0.000000700 -0.000001892 0.000000600 -0.000002413 0.000000105 -0.000002105 -0.000002868 0.000000119 0.000000562 -0.000002411 284.1821999999998 AuxInfo=1/0/N:21,22,19,20,15,17,16,10,18,12,7,14,11,13,9,8,5,6,3,4,2,1/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.1,20.1/rA:32OOO1O1N2NC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;;;s3s4;;s5s7;s1;s7s9;s6s8;;s2s9;s5s12;s7;s11s12;s13s15;s1s2;s12;s14;s19;s20s21;s10;s15;s16;s17;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000227791 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C16H10N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.1821999999998 0 1 AuxInfo=1/0/N:21,22,19,20,15,17,16,10,18,12,7,14,11,13,9,8,5,6,3,4,2,1/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.1,20.1/rA:32OOO1O1N2NC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;;;s3s4;;s5s7;s1;s7s9;s6s8;;s2s9;s5s12;s7;s11s12;s13s15;s1s2;s12;s14;s19;s20s21;s10;s15;s16;s17;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6639.inp" -scrdir="/scratch/" chk=000227791-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 000227791 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000112 0.000031 0.049149 0.011900 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.993628e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1639.3086809968 240 568 240 76 76 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 32 32 32 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 0 284.1821999999998 AuxInfo=1/0/N:21,22,19,20,15,17,16,10,18,12,7,14,11,13,9,8,5,6,3,4,2,1/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.1,20.1/rA:32OOO1O1N2NC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;;;s3s4;;s5s7;s1;s7s9;s6s8;;s2s9;s5s12;s7;s11s12;s13s15;s1s2;s12;s14;s19;s20s21;s10;s15;s16;s17;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.398878 0.000000 5.683111 7.370729 0.000000 4.771967 5.905278 2.285609 0.000000 6.079237 6.391886 4.773540 4.231685 0.000000 5.146607 6.506948 1.295232 1.289539 3.782605 0.000000 3.766050 4.196222 4.215024 3.040295 2.415740 3.107202 0.000000 5.051432 5.681605 3.648288 2.970805 1.353891 2.573367 1.486291 0.000000 1.417967 2.322359 5.116944 3.953562 4.758941 4.327253 2.406149 3.785238 0.000000 2.518001 3.643552 3.928137 2.984877 3.656806 3.089943 1.430186 2.542258 1.390738 0.000000 5.550181 6.615591 2.376349 2.378128 2.419879 1.481327 2.598049 1.452118 4.488340 3.122226 0.000000 7.677932 8.505503 4.232086 4.686799 2.481972 3.755673 4.326855 2.849335 6.531373 5.194379 2.435267 0.000000 2.322559 1.412741 6.262968 4.778849 4.997126 5.303652 2.798538 4.283346 1.413449 2.456554 5.275514 7.112943 0.000000 7.299192 7.760093 5.012600 4.922894 1.383182 4.236205 3.706591 2.377996 6.032785 4.829956 2.767427 1.450491 6.365205 0.000000 4.180583 3.753343 5.561074 4.071046 2.853765 4.377338 1.420918 2.497504 2.778195 2.471814 3.807617 5.168189 2.396772 4.226875 0.000000 6.858608 7.959153 2.816240 3.501571 2.837160 2.439385 3.857486 2.480198 5.827717 4.445076 1.394621 1.425088 6.604816 2.449974 4.962175 0.000000 3.647090 2.523601 6.486475 4.864438 4.238810 5.361744 2.481349 3.818129 2.454447 2.890754 5.037412 6.558906 1.397567 5.617649 1.416881 6.275582 0.000000 1.484603 1.491376 7.034456 5.832000 6.992822 6.390177 4.656092 6.079709 2.306188 3.668176 6.752357 8.836756 2.306484 8.300664 4.643882 8.100815 3.678303 0.000000 9.056762 9.921453 5.198174 5.936767 3.771053 4.948976 5.752798 4.278883 7.941077 6.596259 3.769972 1.431951 8.530962 2.492339 6.548474 2.515760 7.946392 10.243452 0.000000 8.428855 8.643218 6.423449 6.299216 2.420483 5.661764 4.830018 3.670401 7.131420 6.034975 4.197412 2.483396 7.282693 1.430996 5.048704 3.759666 6.373907 9.328923 2.854632 0.000000 9.947608 10.586272 6.536618 7.085289 4.231434 6.178959 6.496010 5.076239 8.764038 7.483598 4.882747 2.449831 9.196470 2.849398 7.071698 3.774844 8.461566 11.051134 1.396617 2.461754 0.000000 9.664825 10.005560 7.059540 7.236628 3.698643 6.475461 6.103986 4.827689 8.405053 7.239566 5.051318 2.836683 8.638410 2.450897 6.421396 4.259049 7.761904 10.634853 2.454872 1.397721 1.433207 0.000000 2.810562 4.480462 3.151727 2.817706 4.019852 2.621731 2.218494 2.812004 2.159971 1.092914 2.900409 5.055417 3.442781 4.980488 3.476584 4.119417 3.982942 4.191954 6.386395 6.279482 7.403888 7.355891 0.000000 5.273011 4.680300 6.058921 4.586810 2.542827 4.830136 2.162408 2.664862 3.870756 3.448249 4.031025 4.928612 3.396660 3.809756 1.093086 4.982611 2.179439 5.684479 6.221302 4.408061 6.573648 5.787247 4.367406 0.000000 7.406553 8.712179 2.513794 3.751684 3.931197 2.612553 4.742139 3.467734 6.504878 5.127208 2.154671 2.200071 7.401132 3.460259 5.922112 1.094721 7.187052 8.713093 2.791008 4.670624 4.175479 4.944252 4.622776 6.003693 0.000000 4.499040 2.840467 7.518924 5.799034 4.909967 6.355927 3.475969 4.694413 3.449899 3.983157 5.973468 7.315026 2.177760 6.252204 2.197370 7.156653 1.092430 4.225470 8.661012 6.830055 9.052615 8.225564 5.075208 2.537396 8.103312 0.000000 2.123081 2.123189 7.225274 5.879877 7.605413 6.605714 5.205537 6.602946 2.944018 4.220609 7.156987 9.368141 2.945374 8.905607 5.199239 8.532477 4.236583 1.105731 10.784163 9.990779 11.654372 11.291399 4.685084 6.217712 9.073216 4.721917 0.000000 2.118211 2.120865 7.800094 6.791388 7.696286 7.240545 5.452447 6.852254 3.114169 4.431807 7.546855 9.544994 3.109840 8.986639 5.434535 8.852732 4.433093 1.100688 10.926003 9.962751 11.699633 11.258260 4.866085 6.457329 9.466277 4.892332 1.842518 0.000000 9.513733 10.574105 5.083147 6.149087 4.662733 5.086344 6.413535 4.946138 8.486608 7.107526 4.147459 2.188385 9.199432 3.482842 7.338047 2.763839 8.721772 10.773232 1.096191 3.950812 2.171237 3.454290 6.752230 7.098969 2.590392 9.496272 11.263905 11.461621 0.000000 8.409952 8.337880 7.126406 6.740824 2.618267 6.248163 4.865025 3.970000 7.081007 6.141466 4.802622 3.464501 7.031682 2.170346 4.787164 4.617765 6.002913 9.166441 3.948348 1.093935 3.465774 2.184077 6.551032 4.023784 5.602109 6.310843 9.865395 9.765543 5.044493 0.000000 10.995860 11.675593 7.349647 8.041937 5.325879 7.102094 7.582249 6.153292 9.834359 8.541112 5.872344 3.445776 10.287714 3.944205 8.165204 4.674048 9.554134 12.122605 2.164790 3.444574 1.094986 2.190622 8.412767 7.650193 4.899612 10.133192 12.726156 12.759471 2.506049 4.363300 0.000000 10.547113 10.743689 8.153918 8.275950 4.580575 7.551809 6.990518 5.794105 9.271469 8.166440 6.118264 3.931958 9.404696 3.444814 7.164729 5.354294 8.452193 11.454232 3.438394 2.162996 2.188850 1.095389 8.340557 6.444180 6.024210 8.814443 12.141763 12.046333 4.349292 2.522848 2.508718 0.000000 C16H10N2O4 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 0 284.1821999999998 AuxInfo=1/0/N:21,22,19,20,15,17,16,10,18,12,7,14,11,13,9,8,5,6,3,4,2,1/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.1,20.1/rA:32OOO1O1N2NC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;;;s3s4;;s5s7;s1;s7s9;s6s8;;s2s9;s5s12;s7;s11s12;s13s15;s1s2;s12;s14;s19;s20s21;s10;s15;s16;s17;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6112340 0.1558619 0.1303634 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= 11628 NPrTT= 61218 LenC2= 9868 LenP2D= 32054. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 4.92D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 228 229 229 229 229 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1024.31212465620 -1024.38453574650 -0.072411090298 -1022.73059705774 1.653938688766 -1024.48570989778 -1.755112840045 -1024.62282557627 -0.137115678488 -1024.12994760645 0.492877969817 -1024.64891507912 -0.518967472668 -1024.70189042044 -0.052975341316 -1024.70757122060 -0.005680800163 -1024.70949759124 -0.001926370639 -1024.70959144113 -0.000093849893 -1024.70961993419 -0.000028493054 -1024.70962470431 -0.000004770121 -1024.70963687931 -0.000012175003 -1024.70963104290 0.000005836415 -1024.70963300055 -0.000001957658 -1024.70963495483 -0.000001954274 -1024.70964249955 -0.000007544726 -1024.70964289835 -0.000000398794 -1024.70964290160 -0.000000003248 -1024.70964290181 -0.000000000218 -1024.70964290184 -0.000000000023 -1024.70964290184 -0.000000000002 -1024.70964290 23 1.020060111875e+03 -5.670391531826e+03 1.986313096053e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194686 IEndB= 194686 NGot= 402653184 MDV= 402532979 LenX= 402532979 LenY= 402474938 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652620 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 99 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 99 NMatS0= 99 NMatT0= 0 NMatD0= 99 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.26D-14 1.01D-09 XBig12= 1.46D+03 1.86D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.26D-14 1.01D-09 XBig12= 4.72D+02 7.23D+00. 96 vectors produced by pass 2 Test12= 1.26D-14 1.01D-09 XBig12= 2.12D+00 1.34D-01. 96 vectors produced by pass 3 Test12= 1.26D-14 1.01D-09 XBig12= 2.24D-03 4.25D-03. 88 vectors produced by pass 4 Test12= 1.26D-14 1.01D-09 XBig12= 5.65D-07 5.12D-05. 25 vectors produced by pass 5 Test12= 1.26D-14 1.01D-09 XBig12= 1.04D-10 9.58D-07. 3 vectors produced by pass 6 Test12= 1.26D-14 1.01D-09 XBig12= 1.43D-14 8.37D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 500 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 400.344 15.301 208.504 13.238 -16.257 101.813 793.842 26.951 499.470 61.410 -75.034 211.990 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3843.200S Sun Jan 7 11:51:38 2018 -18.82065 -18.81708 -18.80615 -18.80460 -14.21528 -14.02082 -10.02405 -9.98498 -9.98268 -9.98050 -9.97789 -9.96798 -9.95509 -9.94975 -9.93599 -9.93493 -9.93371 -9.93222 -9.92802 -9.92512 -9.92294 -9.91687 -1.11367 -1.03725 -0.95794 -0.95366 -0.89628 -0.80516 -0.79330 -0.78726 -0.73245 -0.71530 -0.69807 -0.69209 -0.65432 -0.63547 -0.60708 -0.58126 -0.56703 -0.56517 -0.56239 -0.50848 -0.49952 -0.49548 -0.47669 -0.46979 -0.46719 -0.46162 -0.45246 -0.44928 -0.43607 -0.41748 -0.41030 -0.40857 -0.40350 -0.39620 -0.39333 -0.37275 -0.36572 -0.35445 -0.34078 -0.33511 -0.33410 -0.33051 -0.31914 -0.31636 -0.30514 -0.28894 -0.27267 -0.26196 -0.25956 -0.24188 -0.23587 -0.22608 -0.22450 -0.19147 -0.14052 -0.10872 -0.07626 -0.04548 -0.04342 -0.03024 0.01539 0.02492 0.04572 0.05572 0.06353 0.08316 0.09293 0.09669 0.10030 0.10860 0.11492 0.12093 0.12620 0.12662 0.13614 0.15012 0.16579 0.17094 0.17312 0.17627 0.18493 0.18919 0.19781 0.20262 0.21277 0.21573 0.22583 0.23100 0.23433 0.23990 0.24146 0.25017 0.25540 0.26721 0.27255 0.28225 0.28593 0.29323 0.30021 0.30715 0.31901 0.32192 0.32729 0.33214 0.33914 0.34344 0.34387 0.34897 0.35519 0.36167 0.36489 0.36644 0.37423 0.38147 0.38590 0.38831 0.39158 0.40345 0.40656 0.41034 0.41846 0.42098 0.42769 0.43965 0.45571 0.45911 0.47040 0.47996 0.49159 0.50284 0.50718 0.51545 0.52959 0.53220 0.55097 0.56747 0.57869 0.59392 0.60019 0.60626 0.60975 0.61754 0.62150 0.64043 0.65099 0.65453 0.67504 0.69927 0.71850 0.72066 0.73314 0.74195 0.74723 0.76402 0.78842 0.79206 0.81066 0.81576 0.82671 0.83464 0.85665 0.86594 0.89124 0.89547 0.92027 0.92481 0.94393 0.94440 0.95929 0.96557 0.97793 0.98998 1.01935 1.03175 1.04695 1.06741 1.08070 1.09415 1.11609 1.13957 1.15288 1.18236 1.19138 1.20922 1.23855 1.27021 1.30144 1.34798 1.37231 1.42953 1.44009 1.47843 1.61197 1.70900 1.74121 1.74870 22.23134 22.37201 22.44516 22.46077 22.52325 22.54634 22.54811 22.56362 22.60825 22.63832 22.65857 22.69505 22.70153 22.72583 22.75149 22.77191 31.33013 31.54637 41.46179 41.52092 41.53522 41.53633 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 O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H -0.262428 -0.256155 -0.202464 -0.176514 -0.051395 -0.004239 0.427817 -0.045303 0.194377 -0.462723 0.256236 0.434972 0.170456 -0.079428 -0.376371 -0.406970 -0.338106 -0.204720 -0.384947 -0.315969 -0.246977 -0.214835 0.267233 0.266355 0.287187 0.253788 0.238749 0.243224 0.244456 0.268520 0.237847 0.238328 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 20 21 22 O O O O N N C C C C C C C C C C C C C C C C -0.262428 -0.256155 -0.202464 -0.176514 -0.051395 -0.004239 0.427817 -0.045303 0.194377 -0.195491 0.256236 0.434972 0.170456 -0.079428 -0.110016 -0.119783 -0.084319 0.277253 -0.140491 -0.047449 -0.009130 0.023493 0.00000 -1.06798592e+00 -1.00962866e+00 -2.95053398e-01 4.00344164e+02 1.53009610e+01 2.08504166e+02 1.32384892e+01 -1.62566179e+01 1.01813029e+02 -5.2530 -0.0005 -0.0001 0.0008 2.7444 6.3727 33.1236 47.1018 50.9246 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.0781 47.0774 50.9178 62.8190 77.8811 93.4756 142.7583 158.2983 196.3151 223.9418 232.8822 263.1953 283.2197 320.2794 342.2935 373.6999 412.0841 418.8497 448.0919 475.6935 524.1839 535.2666 564.6030 579.0375 596.8126 603.2393 616.0743 661.9417 679.5102 689.9504 720.6188 734.8701 745.3779 765.6015 772.8687 788.3203 792.0831 824.4996 834.7378 861.1432 877.1954 891.0146 899.2930 935.2902 944.8821 968.5430 972.5844 984.9912 999.7329 1015.9203 1055.1040 1067.9896 1084.6304 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