Gaussian 09 GINC-KIMIK2020 CBGUSER 000203129 EM64L-G09RevD.01 6-Nov-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 238.13209999999987 0 1 AuxInfo=1/0/N:18,16,15,14,13,10,9,8,12,11,7,17,6,3,5,2,4,1/CRV:2.3,3.3,4.3,5.3,9.3,10.3,12.3,15.1/rA:33OOOOO1NCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s1;s3s7;s2s7;s4s8;s1;s2s11;s11;s12;s13;s14s15;s4s5s6;s6;s7;s8;s9;s9;s10;s10;s3;s13;s14;s15;s16;s6;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3693.inp" -scrdir="/scratch/" chk=000203129.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000203129 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 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 18 18 18 7 11 9 12 8 25 10 17 17 17 18 30 8 9 19 10 20 21 22 23 24 12 13 14 15 26 16 27 16 28 29 31 32 33 1.4638 1.3883 1.4533 1.3851 1.4383 0.9876 1.4537 1.3994 1.2113 1.3875 1.4791 1.018 1.5431 1.5321 1.1137 1.5353 1.1178 1.1076 1.1029 1.108 1.1052 1.413 1.3964 1.3972 1.3992 1.088 1.399 1.088 1.3996 1.0889 1.0891 1.1042 1.1028 1.1086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 9 8 10 17 17 18 1 1 1 8 8 9 3 3 3 7 7 10 2 2 2 7 7 21 4 4 4 8 8 23 1 1 12 2 2 11 11 11 15 12 12 16 13 13 16 14 14 15 4 4 5 6 6 6 31 31 32 1 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 11 12 25 17 18 30 30 8 9 19 9 19 19 7 10 20 10 20 20 7 21 22 21 22 22 8 23 24 23 24 24 12 13 13 11 14 14 15 26 26 16 27 27 16 28 28 15 29 29 5 6 6 31 32 33 32 33 33 113.5707 113.4619 109.4667 116.2923 118.6973 119.4268 116.9415 103.9769 110.0305 106.6504 113.0257 111.5446 111.1748 104.2078 110.6354 107.7148 112.4449 111.102 110.4734 110.0587 102.9427 108.1217 112.3792 112.656 110.1683 108.472 110.6047 101.5209 111.6655 113.4324 110.6703 122.2469 116.9373 120.805 122.1345 117.3717 120.4673 118.3966 119.949 121.6536 118.5225 119.8132 121.6643 120.8775 119.322 119.7997 120.9234 119.3131 119.7632 123.107 107.6909 129.0725 109.0201 112.2816 110.6498 109.1131 107.7522 107.9097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 7 7 12 12 12 9 9 25 25 25 17 17 17 10 10 18 18 30 30 17 17 17 30 30 30 1 1 1 9 9 9 19 19 19 1 1 1 8 8 8 19 19 19 3 3 3 7 7 7 20 20 20 1 1 13 13 1 1 12 12 2 2 11 11 11 11 26 26 12 12 27 27 13 13 28 28 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 7 7 7 11 11 9 9 9 12 12 8 8 8 10 10 10 17 17 17 17 17 17 18 18 18 18 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 8 9 19 12 13 7 21 22 11 14 7 10 20 8 23 24 5 6 4 5 4 5 31 32 33 31 32 33 3 10 20 3 10 20 3 10 20 2 21 22 2 21 22 2 21 22 4 23 24 4 23 24 4 23 24 2 14 2 14 15 26 15 26 16 27 16 27 16 28 16 28 15 29 15 29 14 29 14 29 -166.0599 -44.743 75.9428 16.5367 -164.6519 -47.0008 -166.9876 76.4327 18.6933 -163.1692 -163.2898 -42.213 78.6272 79.4016 -43.3799 -160.864 0.0223 -176.1781 -167.4351 16.665 -13.0355 171.0646 -144.0865 94.8799 -25.7556 60.8846 -60.149 179.2156 155.7813 35.9185 -88.4876 36.4861 -83.3766 152.2172 -89.654 150.4833 26.0771 61.2011 175.293 -59.5439 176.9406 -68.9674 56.1956 -56.722 57.3699 -177.467 55.4081 177.5448 -56.572 171.4687 -66.3945 59.4887 -63.7789 58.3579 -175.7589 -2.2278 179.6911 179.0059 0.9248 -179.2704 1.0319 -0.4408 179.8615 -178.7471 1.2766 -0.5768 179.4469 -0.3669 179.956 179.3254 -0.3517 -0.2282 179.9574 179.7477 -0.0667 0.712 -179.4745 -179.6125 0.2011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 181 198 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= 9591 NPrTT= 49251 LenC2= 8252 LenP2D= 26747. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.58D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00163 0.00367 0.00623 0.00786 0.00927 0.01117 0.01350 0.01715 0.01860 0.01881 0.01987 0.02010 0.02098 0.02099 0.02104 0.02114 0.02118 0.02122 0.04037 0.04216 0.04626 0.05148 0.05211 0.05483 0.05943 0.05969 0.07067 0.07167 0.07603 0.07754 0.08616 0.11206 0.11406 0.11540 0.13584 0.15361 0.15753 0.15825 0.15997 0.15999 0.16000 0.16008 0.16048 0.16079 0.16283 0.17361 0.18849 0.19779 0.20817 0.21873 0.21995 0.22147 0.23023 0.24486 0.24662 0.24960 0.25081 0.27224 0.28251 0.29827 0.30694 0.31845 0.32248 0.32769 0.32881 0.32954 0.33153 0.33199 0.33354 0.33373 0.34484 0.34917 0.34936 0.35037 0.35048 0.35268 0.36369 0.38794 0.39490 0.41048 0.41891 0.44117 0.44690 0.45470 0.45770 0.45991 0.46070 0.46859 0.47727 0.48791 0.50275 0.90122 RFO step: Lambda=-3.40052583D-08. 1 2 3 0.00134702 0.00000114 0.00000000 0.00000054 0.00000025 0.00000025 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 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 2.80324 2.67715 2.79612 2.67445 2.77967 1.87392 2.81174 2.69461 2.37157 2.59503 2.77051 1.92774 2.90328 2.90174 2.09428 2.90265 2.09759 2.07704 2.09280 2.08313 2.08229 2.68833 2.66264 2.66397 2.66770 2.06848 2.66751 2.06842 2.67704 2.06890 2.06903 2.08878 2.08937 2.08122 1.97724 1.97349 1.87082 2.01899 2.13018 2.05100 2.10138 1.85155 1.91258 1.89710 2.01126 1.89753 1.89112 1.83466 1.93574 1.92995 1.99330 1.88783 1.88204 1.90847 1.85351 1.89845 1.93348 1.94108 1.92641 1.87792 1.92018 1.82175 1.93723 1.95461 1.94734 2.12841 2.05759 2.09718 2.13053 2.06041 2.09225 2.09118 2.06832 2.12364 2.09291 2.06693 2.12331 2.09588 2.08788 2.09940 2.09665 2.08768 2.09883 2.16722 1.89614 2.21982 1.94054 1.94277 1.88445 1.90207 1.89767 1.89527 -2.98744 -0.80579 1.25794 0.25624 -2.88345 -0.83420 -2.92118 1.28865 0.28626 -2.85776 -3.03927 -0.87661 1.21043 1.77151 -0.34099 -2.43239 -0.01685 3.12062 -3.13863 -0.00133 -0.03490 3.10241 -2.11665 2.04228 -0.03637 1.06387 -1.06038 -3.13904 -3.13042 1.02714 -1.06827 1.03328 -1.09233 3.09543 -1.09290 3.06467 0.96925 1.11476 -3.13145 -0.98215 -3.08231 -1.04534 1.10396 -0.95268 1.08429 -3.04960 1.01382 3.11559 -0.97838 3.08286 -1.09855 1.09066 -1.10167 1.00010 -3.09388 0.02506 -3.11405 -3.11848 0.02560 3.12579 -0.00702 -0.01394 3.13644 3.12863 -0.00344 -0.01534 3.13577 -0.00782 3.14148 3.12470 -0.00919 -0.00636 -3.14025 3.12539 -0.00850 0.01806 -3.13128 -3.13129 0.00256 0.00000 0.00003 0.00000 -0.00004 -0.00003 -0.00001 -0.00004 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 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 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00005 0.00001 -0.00009 -0.00008 0.00000 0.00012 0.00002 -0.00007 0.00003 0.00003 -0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00001 0.00003 0.00002 0.00001 0.00001 0.00000 0.00003 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00015 0.00018 0.00001 -0.00005 0.00002 0.00008 -0.00006 0.00002 -0.00012 0.00005 0.00018 -0.00015 0.00002 0.00003 -0.00003 0.00003 0.00011 -0.00013 -0.00002 0.00006 -0.00008 -0.00002 0.00001 0.00000 0.00002 0.00005 -0.00004 -0.00002 -0.00007 0.00002 0.00006 -0.00009 0.00008 0.00001 0.00007 -0.00006 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00002 0.00002 0.00002 -0.00004 0.00006 -0.00006 0.00000 0.00003 -0.00001 -0.00002 -0.00107 -0.00091 -0.00092 0.00094 0.00088 0.00076 0.00076 0.00078 -0.00080 -0.00077 0.00098 0.00112 0.00110 -0.00049 -0.00041 -0.00045 -0.00070 -0.00075 -0.00094 -0.00100 0.00027 0.00021 0.00110 0.00106 0.00112 -0.00015 -0.00018 -0.00013 0.00044 0.00039 0.00043 0.00046 0.00041 0.00045 0.00043 0.00038 0.00042 0.00006 0.00001 0.00005 0.00012 0.00007 0.00011 0.00006 0.00001 0.00005 -0.00025 -0.00030 -0.00026 -0.00015 -0.00021 -0.00017 -0.00025 -0.00031 -0.00027 -0.00007 -0.00010 -0.00001 -0.00004 0.00014 0.00008 0.00008 0.00002 -0.00004 -0.00002 -0.00001 0.00001 -0.00006 -0.00002 -0.00001 0.00003 0.00003 0.00003 0.00000 0.00001 0.00001 0.00000 -0.00003 -0.00004 0.00002 0.00004 0.00001 -0.00005 -0.00001 0.00001 -0.00010 0.00001 0.00001 0.00001 -0.00002 0.00003 0.00003 -0.00005 0.00000 0.00005 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00006 0.00015 0.00004 -0.00010 -0.00003 -0.00002 0.00004 0.00004 -0.00003 0.00006 -0.00007 -0.00003 0.00005 0.00003 0.00000 0.00004 -0.00009 -0.00009 0.00010 0.00002 0.00004 -0.00003 0.00010 -0.00010 -0.00001 0.00006 0.00007 -0.00020 0.00009 0.00001 -0.00004 -0.00008 0.00007 0.00001 0.00004 0.00000 -0.00004 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00009 -0.00003 -0.00003 -0.00001 0.00001 0.00002 0.00005 -0.00042 -0.00051 -0.00044 0.00053 0.00052 0.00049 0.00035 0.00036 -0.00049 -0.00053 0.00036 0.00028 0.00043 -0.00096 -0.00114 -0.00102 0.00022 0.00016 0.00021 0.00015 -0.00010 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0.00003 -0.00022 0.00002 0.00003 0.00002 -0.00017 0.00014 0.00003 0.00010 -0.00006 -0.00004 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00003 0.00000 0.00002 0.00001 -0.00003 0.00002 -0.00007 0.00005 0.00003 -0.00009 -0.00002 0.00004 0.00001 0.00003 -0.00149 -0.00141 -0.00136 0.00147 0.00140 0.00125 0.00110 0.00114 -0.00129 -0.00130 0.00135 0.00140 0.00154 -0.00144 -0.00155 -0.00146 -0.00048 -0.00059 -0.00073 -0.00085 0.00017 0.00005 0.00160 0.00159 0.00162 0.00067 0.00066 0.00069 -0.00023 -0.00025 -0.00021 -0.00014 -0.00017 -0.00013 -0.00017 -0.00019 -0.00015 0.00002 0.00009 0.00011 0.00006 0.00012 0.00014 -0.00005 0.00001 0.00003 -0.00055 -0.00043 -0.00037 -0.00047 -0.00035 -0.00029 -0.00068 -0.00056 -0.00050 -0.00010 -0.00009 -0.00003 -0.00002 0.00014 0.00012 0.00007 0.00005 -0.00004 -0.00002 -0.00005 -0.00003 -0.00006 0.00000 -0.00003 0.00002 0.00006 0.00004 0.00005 0.00002 -0.00001 0.00002 -0.00006 -0.00004 2.80328 2.67724 2.79614 2.67432 2.77958 1.87393 2.81175 2.69463 2.37151 2.59506 2.77053 1.92775 2.90333 2.90169 2.09428 2.90270 2.09759 2.07705 2.09279 2.08313 2.08227 2.68836 2.66262 2.66400 2.66773 2.06849 2.66751 2.06842 2.67705 2.06891 2.06904 2.08879 2.08935 2.08122 1.97702 1.97382 1.87087 2.01884 2.13017 2.05106 2.10137 1.85161 1.91243 1.89720 2.01137 1.89735 1.89118 1.83473 1.93571 1.93003 1.99332 1.88760 1.88213 1.90854 1.85347 1.89839 1.93359 1.94098 1.92642 1.87803 1.92021 1.82153 1.93725 1.95465 1.94736 2.12824 2.05773 2.09721 2.13063 2.06035 2.09220 2.09120 2.06832 2.12363 2.09292 2.06692 2.12330 2.09585 2.08791 2.09940 2.09667 2.08768 2.09881 2.16723 1.89607 2.21987 1.94056 1.94268 1.88443 1.90211 1.89768 1.89530 -2.98893 -0.80720 1.25658 0.25771 -2.88205 -0.83294 -2.92007 1.28979 0.28498 -2.85906 -3.03792 -0.87521 1.21196 1.77007 -0.34254 -2.43386 -0.01732 3.12003 -3.13936 -0.00218 -0.03473 3.10246 -2.11505 2.04387 -0.03476 1.06454 -1.05972 -3.13835 -3.13065 1.02689 -1.06849 1.03314 -1.09250 3.09530 -1.09307 3.06448 0.96910 1.11478 -3.13137 -0.98205 -3.08226 -1.04522 1.10410 -0.95273 1.08430 -3.04957 1.01327 3.11516 -0.97875 3.08239 -1.09891 1.09037 -1.10235 0.99954 -3.09438 0.02496 -3.11414 -3.11851 0.02558 3.12592 -0.00690 -0.01387 3.13649 3.12859 -0.00346 -0.01539 3.13574 -0.00788 3.14147 3.12467 -0.00917 -0.00630 -3.14022 3.12544 -0.00848 0.01805 -3.13127 -3.13135 0.00252 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000009 0.004671 0.001347 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.085129e-07 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 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 18 18 18 7 11 9 12 8 25 10 17 17 17 18 30 8 9 19 10 20 21 22 23 24 12 13 14 15 26 16 27 16 28 29 31 32 33 1.4834 1.4167 1.4796 1.4153 1.4709 0.9916 1.4879 1.4259 1.255 1.3732 1.4661 1.0201 1.5364 1.5355 1.1082 1.536 1.11 1.0991 1.1075 1.1023 1.1019 1.4226 1.409 1.4097 1.4117 1.0946 1.4116 1.0946 1.4166 1.0948 1.0949 1.1053 1.1056 1.1013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 9 8 10 17 17 18 1 1 1 8 8 9 3 3 3 7 7 10 2 2 2 7 7 21 4 4 4 8 8 23 1 1 12 2 2 11 11 11 15 12 12 16 13 13 16 14 14 15 4 4 5 6 6 6 31 31 32 1 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 11 12 25 17 18 30 30 8 9 19 9 19 19 7 10 20 10 20 20 7 21 22 21 22 22 8 23 24 23 24 24 12 13 13 11 14 14 15 26 26 16 27 27 16 28 28 15 29 29 5 6 6 31 32 33 32 33 33 113.2874 113.0728 107.1904 115.6794 122.0503 117.5135 120.4004 106.0861 109.583 108.6959 115.2369 108.7204 108.3532 105.1184 110.9096 110.578 114.2074 108.1645 107.8331 109.3474 106.1982 108.7731 110.7804 111.2156 110.3751 107.597 110.0183 104.3785 110.9949 111.9911 111.5746 121.9489 117.8912 120.1598 122.0703 118.0526 119.877 119.8161 118.5062 121.6757 119.9149 118.4263 121.6565 120.0848 119.6267 120.287 120.129 119.6151 120.2544 124.1723 108.6407 127.1866 111.1845 111.3124 107.9711 108.9807 108.7284 108.5908 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 7 7 12 12 12 9 9 25 25 25 17 17 17 10 10 18 18 30 30 17 17 17 30 30 30 1 1 1 9 9 9 19 19 19 1 1 1 8 8 8 19 19 19 3 3 3 7 7 7 20 20 20 1 1 13 13 1 1 12 12 2 2 11 11 11 11 26 26 12 12 27 27 13 13 28 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 7 7 7 11 11 9 9 9 12 12 8 8 8 10 10 10 17 17 17 17 17 17 18 18 18 18 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 8 9 19 12 13 7 21 22 11 14 7 10 20 8 23 24 5 6 4 5 4 5 31 32 33 31 32 33 3 10 20 3 10 20 3 10 20 2 21 22 2 21 22 2 21 22 4 23 24 4 23 24 4 23 24 2 14 2 14 15 26 15 26 16 27 16 27 16 28 16 28 15 29 15 29 14 29 14 -171.1676 -46.1683 72.0745 14.6815 -165.2093 -47.7959 -167.3711 73.8344 16.4017 -163.7379 -174.1371 -50.2262 69.3523 101.5001 -19.5371 -139.3659 -0.9652 178.7983 -179.8305 -0.0761 -1.9997 177.7548 -121.2753 117.014 -2.084 60.9552 -60.7555 -179.8535 -179.3601 58.851 -61.2076 59.2027 -62.5862 177.3552 -62.6187 175.5924 55.5338 63.8711 -179.4191 -56.2733 -176.6035 -59.8938 63.252 -54.5845 62.1253 -174.7289 58.0876 178.5104 -56.057 176.6347 -62.9425 62.4901 -63.1213 57.3014 -177.266 1.4361 -178.4219 -178.6755 1.4665 179.0943 -0.4022 -0.7986 179.7049 179.2573 -0.1971 -0.8791 179.6665 -0.448 179.9934 179.0321 -0.5265 -0.3643 -179.9233 179.0719 -0.487 1.0347 -179.4092 -179.4097 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 238.13209999999987 AuxInfo=1/0/N:18,16,15,14,13,10,9,8,12,11,7,17,6,3,5,2,4,1/CRV:2.3,3.3,4.3,5.3,9.3,10.3,12.3,15.1/rA:33OOOOO1NCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s1;s3s7;s2s7;s4s8;s1;s2s11;s11;s12;s13;s14s15;s4s5s6;s6;s7;s8;s9;s9;s10;s10;s3;s13;s14;s15;s16;s6;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.890774 0.000000 3.554616 4.052440 0.000000 4.057800 5.827969 2.805320 0.000000 4.378497 6.792321 4.039890 2.297239 0.000000 6.018853 7.936402 4.408780 2.250220 2.347557 0.000000 1.463755 2.446771 2.353623 3.808880 4.408968 5.736460 0.000000 2.369582 3.832891 1.438332 2.425892 3.153637 4.225294 1.543122 0.000000 2.454825 1.453283 2.645379 4.486035 5.636606 6.569786 1.532094 2.564767 0.000000 2.632688 4.540567 2.445923 1.453739 2.720313 3.600018 2.558820 1.535329 3.314416 0.000000 1.388262 2.448826 4.636989 5.337064 5.729508 7.368822 2.386425 3.644135 2.749442 3.885236 0.000000 2.452951 1.385057 4.831214 6.079359 6.782194 8.204030 2.755607 4.208891 2.373442 4.661151 1.412957 0.000000 2.373547 3.719473 5.884559 6.151415 6.248488 8.070199 3.655591 4.741787 4.136652 4.738713 1.396429 2.442821 0.000000 3.721410 2.377014 6.194255 7.413444 8.094930 9.557961 4.144482 5.605234 3.643494 5.987128 2.439428 1.397244 2.836632 0.000000 3.651520 4.170044 7.034920 7.462037 7.646808 9.436086 4.775360 6.003830 4.957356 6.034929 2.401326 2.785539 1.399241 2.434818 0.000000 4.169405 3.653491 7.164786 8.009315 8.458051 10.099323 4.967536 6.360043 4.762767 6.560663 2.781751 2.403380 2.434484 1.398988 1.399567 0.000000 4.687406 6.801567 3.641610 1.399398 1.211303 1.387484 4.534228 3.094594 5.508629 2.423616 6.043470 6.953142 6.709206 8.296515 8.085256 8.782584 0.000000 7.107463 9.227856 5.733370 3.633545 2.901103 1.479077 6.926964 5.445763 7.900273 4.872271 8.467179 9.410851 9.037914 10.754555 10.424454 11.200196 2.466503 0.000000 2.077756 2.702761 2.883287 4.610882 4.814009 6.308704 1.113689 2.209915 2.195512 3.476756 2.750324 3.015527 3.919502 4.288524 4.953581 5.099711 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3.453479 2.193720 9.180479 11.642299 4.806842 6.882499 4.625673 4.345574 6.796889 6.623218 7.759941 5.021234 0.000000 4.591496 5.335147 8.194566 8.644202 8.080658 10.234115 5.823723 7.003615 6.091688 7.283869 3.430458 3.920514 2.172453 3.443926 1.094816 2.184000 8.867774 10.992058 5.978262 7.056283 7.115631 6.157516 6.613909 7.535397 8.976016 2.527786 4.363875 0.000000 5.333262 4.592769 8.417442 9.443971 9.479710 11.369401 6.097297 7.542521 5.814767 7.972105 3.917291 3.431883 3.443478 2.172290 2.183707 1.094885 10.012329 12.356516 6.138424 7.876661 6.651290 5.972333 7.579837 7.948138 9.322683 4.363785 2.527190 2.520430 0.000000 6.527222 8.193659 4.589155 2.343479 3.225146 1.020115 6.073820 4.569301 6.749011 3.828746 7.896036 8.620541 8.725018 10.005270 10.093865 10.672649 2.054424 2.168804 6.679187 4.503846 6.735015 6.536227 4.288690 4.257462 3.741326 8.408238 10.638011 10.808056 11.756377 0.000000 7.747218 9.933686 6.378211 4.301854 3.694455 2.131294 7.577098 6.114784 8.593751 5.603517 9.139137 10.116188 9.697753 11.471856 11.105243 11.921175 3.223756 1.105334 8.020057 5.596760 8.721410 8.492514 5.716850 6.336027 5.610569 9.130057 12.244157 11.649442 13.005607 2.574604 0.000000 7.950069 10.090266 6.881999 4.289236 3.652284 2.133114 7.904364 6.491357 8.724881 5.571107 9.278103 10.243327 9.795456 11.561809 11.165294 11.982277 3.201162 1.105644 8.557089 6.193883 8.924613 8.395077 5.559055 6.109659 6.138965 9.232501 12.330684 11.684964 13.046161 2.575624 1.799776 0.000000 6.836868 9.283352 6.331277 3.927705 2.456388 2.087758 6.985112 5.674275 8.030092 4.950453 8.152737 9.256574 8.529099 10.542088 9.909198 10.835722 2.537603 1.101336 7.555586 5.147584 8.373186 7.813449 4.732155 5.742067 5.752015 7.864151 11.395650 10.357723 11.894984 3.017835 1.793444 1.792151 0.000000 0.9876130 0.1721997 0.1514709 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= 200 201 201 201 201 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 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= 9591 NPrTT= 49251 LenC2= 8182 LenP2D= 26421. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.95D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 199 200 200 200 200 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -895.703333575701 -895.666268556956 0.037065018745 -895.925316918648 -0.259048361691 -895.925892947702 -0.000576029054 -896.003125364325 -0.077232416624 -896.017498510336 -0.014373146010 -896.018050510071 -0.000551999736 -896.018172401638 -0.000121891566 -896.018179076359 -0.000006674722 -896.018215715496 -0.000036639136 -896.018215593809 0.000000121686 -896.018215939200 -0.000000345391 -896.018215988668 -0.000000049467 -896.018215998942 -0.000000010275 -896.018216000058 -0.000000001116 -896.018216000113 -0.000000000054 -896.018216000092 0.000000000020 -896.018216000 17 8.926362133411e+02 -4.759856519993e+03 1.639644600802e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 939524096 MDV= 693937571 LenX= 693937571 LenY= 693893030 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.61541939e+00 8.18644529e-02 8.34278108e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006853626 -0.005173484 -0.000305773 0.007184521 0.009965768 -0.001396045 -0.005400820 0.023479260 0.006131189 -0.008519680 0.012137749 0.014483356 0.009869647 -0.041535570 -0.048025767 -0.007081520 -0.020237740 -0.009219448 -0.010814802 -0.002367692 -0.005895224 0.004176810 -0.001873826 -0.010731518 -0.003713256 0.018367768 -0.002707617 0.010190808 -0.010783015 0.002541677 0.003925634 -0.005496351 0.001705783 0.005604642 -0.002951340 -0.002074052 0.003029597 -0.002076032 0.000814749 0.002626008 -0.002262445 -0.000542504 0.001795202 -0.013298025 -0.000814490 0.013169040 0.000493280 0.001929458 -0.022113821 0.041677560 0.040646518 -0.001578773 0.006560235 -0.005440044 -0.000877500 0.005148090 0.004884844 0.005233625 -0.006229980 0.006235118 -0.006498102 -0.007376340 0.002454739 -0.004993551 -0.001160737 0.001241623 0.000078604 0.005210895 0.000048433 0.005410926 -0.000221962 -0.004899368 -0.003537331 -0.000440282 -0.000033647 -0.003586665 -0.001960047 -0.000740510 0.001181465 0.003865781 0.000522053 0.001741041 -0.004021111 -0.000179765 0.004129010 -0.001011003 0.000557558 0.005129239 0.002930322 0.001496708 -0.001202606 -0.001073662 0.000158640 -0.000578091 -0.001699117 0.002236514 0.002874324 0.003413053 0.004916812 0.048025767 0.010917983 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -896.033403192149 -896.033426510541 -0.000023318392 -896.033426348743 0.000000161798 -896.033426602301 -0.000000253558 -896.033426635425 -0.000000033123 -896.033426640100 -0.000000004676 -896.033426640231 -0.000000000131 -896.033426640248 -0.000000000017 -896.033426640 8 8.919018452897e+02 -4.710339570687e+03 1.615335525775e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 939524096 MDV= 693937571 LenX= 693937571 LenY= 693893030 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= 22155 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 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 -18.810404 -18.796638 -18.793202 -18.772103 -18.754268 -14.043892 -10.053614 -9.972574 -9.969979 -9.961878 -9.960775 -9.960030 -9.958716 -9.941571 -9.903237 -9.902842 -9.901424 -9.901085 -1.012871 -0.988733 -0.954739 -0.945778 -0.929758 -0.863741 -0.777774 -0.731119 -0.691922 -0.680323 -0.658123 -0.642286 -0.613971 -0.566537 -0.552264 -0.547118 -0.516019 -0.503184 -0.495502 -0.465727 -0.461236 -0.447272 -0.440860 -0.428058 -0.415507 -0.409578 -0.400968 -0.392826 -0.388251 -0.382707 -0.380609 -0.373889 -0.361619 -0.354386 -0.348915 -0.329264 -0.324214 -0.319524 -0.313871 -0.299983 -0.287554 -0.273553 -0.263383 -0.259052 -0.241667 -0.232430 -0.228450 -0.206458 -0.184264 -0.032292 -0.021706 -0.013933 0.004731 0.033438 0.056288 0.062599 0.074166 0.084461 0.094127 0.098392 0.103350 0.111959 0.119405 0.131533 0.134432 0.142040 0.143110 0.144814 0.151420 0.153029 0.158535 0.162212 0.163396 0.168121 0.179737 0.193573 0.206143 0.216426 0.219033 0.223782 0.230759 0.240275 0.252908 0.258368 0.261243 0.268760 0.280028 0.282536 0.295629 0.302007 0.321648 0.329253 0.336477 0.339360 0.346651 0.350225 0.362797 0.366317 0.371361 0.378400 0.382182 0.391358 0.395066 0.401120 0.409724 0.416201 0.419308 0.428344 0.438402 0.447467 0.458643 0.465266 0.483123 0.490409 0.496919 0.508419 0.530279 0.542288 0.558323 0.576193 0.595734 0.611940 0.617697 0.627161 0.631574 0.650587 0.665794 0.700752 0.705328 0.731044 0.765880 0.780924 0.808940 0.825446 0.830663 0.842845 0.853990 0.869806 0.882079 0.886798 0.900709 0.911714 0.931624 0.933898 0.944647 0.965274 0.972205 0.989557 1.012939 1.024859 1.038516 1.050087 1.065455 1.071452 1.079714 1.114610 1.129113 1.142899 1.169295 1.177056 1.193359 1.205487 1.243034 1.268519 1.298290 1.323059 1.367691 1.392554 1.467768 1.646395 1.686187 1.707626 1.778820 1.815638 22.289066 22.342538 22.458514 22.524274 22.532154 22.543816 22.572760 22.599310 22.629009 22.632038 22.669275 22.773565 31.452611 41.485055 41.509243 41.525156 41.559620 41.571087 29.116810 29.116214 29.116429 29.118474 29.117697 22.046434 15.960009 15.957702 15.958411 15.955680 15.955397 15.957622 15.957407 15.958300 15.954533 15.954621 15.956206 15.956488 2.404360 2.354085 2.642889 2.548865 2.774271 2.061374 1.560583 1.707083 1.662431 1.672914 1.753066 1.780239 1.664758 1.735983 1.571546 1.616747 1.493786 1.627585 1.522750 1.473636 1.417324 1.481889 1.551237 1.327916 1.241373 1.547117 1.654432 1.744732 1.461189 1.516339 1.505315 1.479667 1.327458 1.505434 1.293065 2.317080 1.612841 1.529189 2.077583 1.986617 1.834206 1.489103 2.157561 2.173524 2.372625 2.101770 2.115786 1.512100 1.873066 1.455681 1.669058 2.383182 2.224160 2.190639 1.541476 1.745839 1.966643 1.180776 1.485595 1.776799 1.834849 1.852767 1.880419 1.276287 1.037188 1.160307 1.332653 1.459589 1.618473 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 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 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 O 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13236 0.85931 0.94439 0.92704 1.04969 1.04790 1.32192 0.28959 0.26026 0.46723 1.13237 0.85931 0.94857 0.91103 1.03228 1.07887 1.30526 0.24417 0.29199 0.45521 1.13234 0.85948 0.94271 0.92677 1.06842 1.02051 1.35029 0.30026 0.32939 0.53672 1.13237 0.85938 0.94416 0.89908 0.99737 1.14716 1.27607 0.23376 0.36573 0.47556 1.13252 0.85919 0.97427 0.85025 1.24558 1.05640 1.08151 0.41025 0.26704 0.39759 1.15908 0.83131 0.82035 0.68726 0.94306 1.00595 1.17961 0.09530 0.20111 0.45181 1.17442 0.81397 0.74539 0.56962 0.89929 0.70723 0.94810 0.04029 0.01179 0.14604 1.17443 0.81399 0.74425 0.57819 0.88916 0.73182 0.93135 0.12148 -0.00241 0.13151 1.17437 0.81413 0.74506 0.63104 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0.50452 0.22247 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 C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.299691 -0.259056 -0.466904 -0.330640 -0.274586 -0.374832 -0.056135 -0.113770 -0.357980 -0.368121 0.245534 0.247778 -0.373191 -0.376826 -0.226819 -0.225155 0.316515 -0.604998 0.272874 0.247721 0.263599 0.217975 0.274475 0.240113 0.361179 0.252030 0.249011 0.228488 0.228345 0.326580 0.231131 0.232351 0.273005 0.00000 -1.73474645e+00 4.26384078e-01 3.58648138e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4093 1.0838 0.9116 4.6311 -72.9866 -108.9589 -106.3578 -11.2313 -0.8354 2.4665 23.1145 -12.8578 -10.2567 -11.2313 -0.8354 2.4665 -170.9102 -29.4519 4.5116 14.0018 -0.0725 8.9398 -4.3154 0.5659 0.7182 3.2496 -5614.0292 -1229.8740 -271.6643 30.5209 104.9758 71.8522 -15.9783 112.6345 -58.7894 -1385.8380 -1347.0815 -263.5429 0.4157 11.6788 75.8151 0 -896.0334266 9.588E-9 1.741E-5 17.185056,-9.5594643,-7.6255916,-8.350182,-0.621099,1.8337543 C01 [X(C12H15N1O5)] -1.7347464 0.4263841 0.3586481 @ -0.000028329 0.000012966 0.000035091 0.000014400 -0.000048927 0.000022286 0.000002461 -0.000033409 0.000006511 0.000021648 0.000012376 0.000041137 -0.000003696 0.000016823 0.000012748 -0.000015549 0.000005408 0.000011173 0.000036689 -0.000012330 -0.000002518 -0.000028635 0.000046242 -0.000002266 -0.000008441 0.000002060 -0.000025235 -0.000043791 -0.000000363 -0.000020675 0.000019213 -0.000044298 -0.000019903 -0.000009490 0.000052548 0.000005962 -0.000002488 0.000017852 -0.000006498 -0.000000759 -0.000003624 -0.000006782 0.000003511 -0.000013094 -0.000003787 -0.000000776 -0.000003301 -0.000004038 0.000030834 -0.000029147 -0.000046589 -0.000009580 -0.000000750 -0.000006149 -0.000017427 0.000008564 0.000001132 0.000021926 -0.000004180 -0.000007965 0.000009638 0.000002385 0.000008953 0.000001674 -0.000010416 0.000000884 -0.000000281 -0.000003922 0.000006386 -0.000006689 0.000002542 -0.000002041 0.000008916 0.000007797 0.000011448 -0.000004351 -0.000002264 -0.000007591 0.000002154 -0.000004770 0.000000351 -0.000002132 -0.000003778 -0.000009044 0.000000148 -0.000007924 -0.000003973 0.000002378 0.000009109 0.000012026 0.000003341 0.000009077 -0.000002305 0.000000283 0.000011489 -0.000000055 0.000003201 0.000009255 0.000001327 238.13209999999987 AuxInfo=1/0/N:18,16,15,14,13,10,9,8,12,11,7,17,6,3,5,2,4,1/CRV:2.3,3.3,4.3,5.3,9.3,10.3,12.3,15.1/rA:33OOOOO1NCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s1;s3s7;s2s7;s4s8;s1;s2s11;s11;s12;s13;s14s15;s4s5s6;s6;s7;s8;s9;s9;s10;s10;s3;s13;s14;s15;s16;s6;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000203129 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H15NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.13209999999987 0 1 AuxInfo=1/0/N:18,16,15,14,13,10,9,8,12,11,7,17,6,3,5,2,4,1/CRV:2.3,3.3,4.3,5.3,9.3,10.3,12.3,15.1/rA:33OOOOO1NCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s1;s3s7;s2s7;s4s8;s1;s2s11;s11;s12;s13;s14s15;s4s5s6;s6;s7;s8;s9;s9;s10;s10;s3;s13;s14;s15;s16;s6;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23043.inp" -scrdir="/scratch/" chk=000203129-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000203129 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 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000198 0.000053 0.076156 0.030177 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.580916e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1307.0687532378 210 492 210 67 67 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 0 238.13209999999987 AuxInfo=1/0/N:18,16,15,14,13,10,9,8,12,11,7,17,6,3,5,2,4,1/CRV:2.3,3.3,4.3,5.3,9.3,10.3,12.3,15.1/rA:33OOOOO1NCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s1;s3s7;s2s7;s4s8;s1;s2s11;s11;s12;s13;s14s15;s4s5s6;s6;s7;s8;s9;s9;s10;s10;s3;s13;s14;s15;s16;s6;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.923860 0.000000 3.678242 4.232086 0.000000 4.285818 5.907584 2.853664 0.000000 4.431940 6.922313 4.598142 2.370343 0.000000 6.132490 8.111079 4.750105 2.273934 2.354570 0.000000 1.483411 2.460209 2.388065 3.845180 4.711336 5.892655 0.000000 2.413263 3.865277 1.470940 2.440308 3.585990 4.425984 1.536351 0.000000 2.466840 1.479642 2.924895 4.486946 5.744507 6.721767 1.535533 2.594208 0.000000 2.927535 4.529826 2.477043 1.487908 2.792114 3.643944 2.579731 1.536019 3.171344 0.000000 1.416687 2.482895 4.802202 5.614520 5.727220 7.507880 2.422635 3.710210 2.779018 4.185853 0.000000 2.482685 1.415260 5.016560 6.292475 6.825540 8.373158 2.779698 4.264830 2.415293 4.833702 1.422602 0.000000 2.420712 3.761572 6.054319 6.529978 6.166610 8.204854 3.711649 4.833007 4.176246 5.165081 1.409006 2.454226 0.000000 3.760254 2.422140 6.391145 7.670563 8.098459 9.737579 4.179102 5.672798 3.703770 6.198395 2.451341 1.409710 2.832914 0.000000 3.718590 4.240416 7.234407 7.864235 7.550293 9.592019 4.848789 6.111171 5.028768 6.457011 2.440525 2.825712 1.411688 2.450898 0.000000 4.238470 3.719849 7.376744 8.364847 8.414869 10.285178 5.034198 6.461471 4.840709 6.898457 2.822419 2.442263 2.450444 1.411584 1.416631 0.000000 4.807221 6.923274 3.998330 1.425926 1.254983 1.373229 4.707749 3.339350 5.591912 2.466962 6.166750 7.080629 6.839098 8.426188 8.222761 8.930466 0.000000 7.171290 9.386830 6.096952 3.677503 2.919872 1.466093 7.103887 5.678630 8.045433 4.937818 8.533119 9.523290 9.064128 10.858199 10.457226 11.280629 2.484338 0.000000 2.117227 2.644356 2.631717 4.603660 5.401732 6.513220 1.108243 2.163679 2.158178 3.515168 2.776392 2.980157 3.983434 4.257373 5.013647 5.121495 5.403641 7.676100 0.000000 2.637348 4.615935 2.131551 2.679964 3.183855 4.195300 2.157715 1.109995 3.522086 2.153073 4.005554 4.795371 4.918136 6.164630 6.262398 6.789942 3.131912 5.265998 2.443375 0.000000 3.427971 2.074792 2.609104 4.636161 6.241555 6.863450 2.182546 2.865965 1.099121 3.554710 3.820683 3.312292 5.227992 4.487952 6.038853 5.733426 5.883697 8.252986 2.514912 3.847221 0.000000 2.709021 2.114359 3.389448 4.255729 5.511855 6.503228 2.194337 2.901852 1.107463 2.901335 3.017803 2.783873 4.291142 3.977196 5.139625 5.014722 5.361268 7.827606 3.091507 3.897990 1.811668 0.000000 2.629914 4.747997 3.436017 2.133535 2.347256 3.861571 2.875605 2.188109 3.588644 1.102344 3.839480 4.731283 4.571819 6.019833 5.891643 6.512394 2.526174 4.948122 3.845754 2.481482 4.228263 3.211885 0.000000 3.377170 4.296657 2.735492 2.059689 3.698898 4.261711 2.886872 2.200253 2.903592 1.101898 4.407067 4.785944 5.483687 6.095784 6.652575 6.916714 3.245674 5.621414 3.897241 3.091082 3.178398 2.358372 1.822811 0.000000 4.396020 5.169758 0.991638 2.380707 4.321662 4.025417 3.252494 2.002300 3.799796 2.561906 5.619171 5.929102 6.812031 7.318005 8.049921 8.268279 3.506299 5.384801 3.556385 2.433816 3.466057 4.090571 3.583111 2.864396 0.000000 2.610319 4.636922 6.242220 6.350553 5.603688 7.783214 4.052968 4.894445 4.792341 5.114886 2.157674 3.436059 1.094593 3.927191 2.194044 3.453316 6.431891 8.498423 4.365486 4.780471 5.842936 4.850068 4.364958 5.599538 6.893968 0.000000 4.636099 2.612073 6.813127 8.307051 8.956463 10.454229 4.793797 6.293206 4.044818 6.851585 3.433566 2.157401 3.927175 1.094561 3.453479 2.193721 9.180478 11.642299 4.806842 6.882498 4.625672 4.345574 6.796889 6.623218 7.759941 5.021234 0.000000 4.591496 5.335147 8.194566 8.644202 8.080658 10.234115 5.823724 7.003615 6.091689 7.283869 3.430458 3.920514 2.172453 3.443927 1.094817 2.184000 8.867773 10.992058 5.978262 7.056283 7.115631 6.157516 6.613909 7.535397 8.976017 2.527786 4.363876 0.000000 5.333263 4.592769 8.417442 9.443971 9.479711 11.369402 6.097298 7.542521 5.814768 7.972105 3.917291 3.431883 3.443478 2.172290 2.183707 1.094885 10.012329 12.356517 6.138424 7.876661 6.651290 5.972333 7.579837 7.948139 9.322683 4.363785 2.527191 2.520430 0.000000 6.527222 8.193659 4.589155 2.343479 3.225146 1.020115 6.073820 4.569301 6.749010 3.828747 7.896037 8.620541 8.725019 10.005271 10.093865 10.672650 2.054425 2.168804 6.679187 4.503847 6.735016 6.536227 4.288690 4.257462 3.741326 8.408238 10.638010 10.808056 11.756378 0.000000 7.747217 9.933686 6.378211 4.301854 3.694455 2.131294 7.577098 6.114784 8.593751 5.603517 9.139138 10.116188 9.697754 11.471856 11.105243 11.921175 3.223757 1.105334 8.020056 5.596761 8.721410 8.492514 5.716851 6.336027 5.610569 9.130057 12.244157 11.649442 13.005608 2.574605 0.000000 7.950069 10.090266 6.881999 4.289236 3.652284 2.133114 7.904364 6.491357 8.724881 5.571108 9.278104 10.243327 9.795457 11.561809 11.165294 11.982278 3.201162 1.105645 8.557089 6.193884 8.924613 8.395077 5.559055 6.109659 6.138965 9.232501 12.330684 11.684964 13.046162 2.575623 1.799776 0.000000 6.836868 9.283352 6.331277 3.927705 2.456388 2.087758 6.985112 5.674275 8.030092 4.950453 8.152738 9.256574 8.529100 10.542088 9.909198 10.835722 2.537603 1.101336 7.555586 5.147584 8.373186 7.813449 4.732155 5.742066 5.752015 7.864151 11.395650 10.357724 11.894984 3.017835 1.793444 1.792151 0.000000 C12H15NO5 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 0 238.13209999999987 AuxInfo=1/0/N:18,16,15,14,13,10,9,8,12,11,7,17,6,3,5,2,4,1/CRV:2.3,3.3,4.3,5.3,9.3,10.3,12.3,15.1/rA:33OOOOO1NCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s1;s3s7;s2s7;s4s8;s1;s2s11;s11;s12;s13;s14s15;s4s5s6;s6;s7;s8;s9;s9;s10;s10;s3;s13;s14;s15;s16;s6;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9876130 0.1721997 0.1514709 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= 9591 NPrTT= 49251 LenC2= 8182 LenP2D= 26421. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.95D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 199 199 199 199 200 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -895.724308730235 -895.626750316398 0.097558413837 -895.923827887364 -0.297077570966 -895.902420333069 0.021407554295 -895.987092899493 -0.084672566424 -896.032479170747 -0.045386271254 -896.033096831065 -0.000617660318 -896.033276963394 -0.000180132329 -896.033301201787 -0.000024238394 -896.033304859404 -0.000003657617 -896.033391674853 -0.000086815449 -896.033391407590 0.000000267263 -896.033391919068 -0.000000511477 -896.033391960335 -0.000000041267 -896.033391982456 -0.000000022121 -896.033391982804 -0.000000000348 -896.033391982849 -0.000000000045 -896.033391982846 0.000000000003 -896.033391983 18 8.919020358399e+02 -4.710339883012e+03 1.615335701952e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283734. IVT= 153784 IEndB= 153784 NGot= 939524096 MDV= 693937223 LenX= 693937223 LenY= 693892682 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= 22155 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= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250139807. 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= 22155 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= 9.58D-15 1.00D-09 XBig12= 2.99D+02 7.94D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.58D-15 1.00D-09 XBig12= 1.09D+02 1.96D+00. 99 vectors produced by pass 2 Test12= 9.58D-15 1.00D-09 XBig12= 5.51D-01 7.75D-02. 99 vectors produced by pass 3 Test12= 9.58D-15 1.00D-09 XBig12= 2.08D-04 1.21D-03. 74 vectors produced by pass 4 Test12= 9.58D-15 1.00D-09 XBig12= 3.50D-08 2.33D-05. 7 vectors produced by pass 5 Test12= 9.58D-15 1.00D-09 XBig12= 4.58D-12 1.72D-07. 2 vectors produced by pass 6 Test12= 9.58D-15 1.00D-09 XBig12= 1.11D-15 2.66D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 479 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.697 14.148 154.350 9.104 -7.163 87.421 330.687 27.272 313.305 19.986 -23.125 138.823 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1992.700S Mon Nov 6 22:21:07 2017 -18.81041 -18.79663 -18.79320 -18.77211 -18.75427 -14.04389 -10.05361 -9.97257 -9.96998 -9.96187 -9.96077 -9.96003 -9.95872 -9.94157 -9.90323 -9.90284 -9.90142 -9.90108 -1.01287 -0.98873 -0.95474 -0.94578 -0.92976 -0.86374 -0.77777 -0.73112 -0.69192 -0.68032 -0.65812 -0.64229 -0.61397 -0.56653 -0.55226 -0.54712 -0.51602 -0.50318 -0.49550 -0.46573 -0.46123 -0.44727 -0.44086 -0.42806 -0.41551 -0.40958 -0.40097 -0.39283 -0.38825 -0.38271 -0.38061 -0.37389 -0.36162 -0.35438 -0.34891 -0.32926 -0.32421 -0.31952 -0.31387 -0.29998 -0.28755 -0.27355 -0.26338 -0.25905 -0.24166 -0.23243 -0.22845 -0.20646 -0.18426 -0.03229 -0.02170 -0.01393 0.00473 0.03344 0.05629 0.06260 0.07417 0.08447 0.09413 0.09840 0.10335 0.11196 0.11941 0.13154 0.13444 0.14205 0.14311 0.14482 0.15142 0.15303 0.15854 0.16223 0.16340 0.16813 0.17974 0.19358 0.20615 0.21644 0.21904 0.22380 0.23077 0.24029 0.25292 0.25836 0.26125 0.26876 0.28003 0.28256 0.29563 0.30200 0.32165 0.32925 0.33647 0.33937 0.34665 0.35023 0.36281 0.36632 0.37138 0.37842 0.38220 0.39137 0.39507 0.40122 0.40972 0.41621 0.41934 0.42834 0.43843 0.44748 0.45865 0.46527 0.48313 0.49039 0.49694 0.50843 0.53028 0.54230 0.55831 0.57619 0.59574 0.61196 0.61770 0.62717 0.63161 0.65058 0.66578 0.70075 0.70532 0.73105 0.76588 0.78092 0.80894 0.82545 0.83067 0.84284 0.85399 0.86980 0.88209 0.88681 0.90072 0.91171 0.93162 0.93390 0.94465 0.96528 0.97221 0.98955 1.01295 1.02486 1.03851 1.05010 1.06546 1.07146 1.07972 1.11462 1.12911 1.14290 1.16929 1.17707 1.19336 1.20549 1.24303 1.26852 1.29829 1.32306 1.36771 1.39257 1.46778 1.64637 1.68620 1.70764 1.77883 1.81564 22.28907 22.34254 22.45852 22.52427 22.53215 22.54382 22.57276 22.59931 22.62902 22.63204 22.66928 22.77357 31.45261 41.48505 41.50924 41.52516 41.55962 41.57110 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 C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.299738 -0.259048 -0.466941 -0.330621 -0.274573 -0.374811 -0.055940 -0.113738 -0.358010 -0.368051 0.245632 0.247661 -0.373147 -0.376813 -0.226827 -0.225159 0.316458 -0.604984 0.272795 0.247717 0.263599 0.217943 0.274460 0.240075 0.361194 0.251997 0.249010 0.228477 0.228329 0.326570 0.231132 0.232352 0.273001 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 O O O O O N C C C C C C C C C C C C -0.299738 -0.259048 -0.105747 -0.330621 -0.274573 -0.048241 0.216855 0.133979 0.123532 0.146484 0.245632 0.247661 -0.121149 -0.127803 0.001650 0.003170 0.316458 0.131500 0.00000 1.76288342e+00 3.71903782e-01 -2.72013863e-01 2.14697118e+02 1.41483143e+01 1.54349905e+02 9.10351945e+00 -7.16312051e+00 8.74212247e+01 -14.6625 -9.3076 -0.6740 0.0007 0.0008 0.0009 18.8819 26.1736 33.0630 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 18.5489 26.0325 32.9513 47.2953 64.9148 100.5577 124.6648 148.4178 154.9550 157.4238 210.0254 245.6150 253.9771 290.2277 299.0100 334.3744 379.3851 409.1266 448.4700 451.1999 467.1068 496.6206 509.6795 549.0367 572.9437 576.9565 589.6428 627.2162 684.5991 693.6767 711.8296 725.5581 754.7170 817.8671 841.8707 846.4291 849.1987 888.9654 932.9648 946.7492 966.2117 966.5045 979.6676 1021.0860 1035.1318 1069.3005 1081.6529 1089.8206 1095.0168 1126.1393 1126.6517 1145.5487 1160.8486 1163.6265 1198.0626 1206.6747 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