Gaussian 09 GINC-KIMIK2077 CBGUSER 000283814 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 246.15409999999986 0 1 AuxInfo=1/0/N:17,14,19,16,10,11,8,9,15,12,7,6,18,13,5,4,2,3,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:36OO1OO1NC3C3C3C3C3C3C3C3CC3CCC3CHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s6;s6;s7s8;s7s9;s5;s1s2s7;s12;s12;s1;s16;s3s4s15;s3;s8;s9;s5;s10;s11;s14;s14;s14;s15;s16;s16;s17;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1934.inp" -scrdir="/scratch/" chk=000283814.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 000283814 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 9 10 11 12 12 14 14 14 15 15 16 16 16 17 17 17 19 19 19 13 16 13 18 19 18 6 12 22 8 9 10 11 13 10 20 11 21 23 24 14 15 25 26 27 18 28 17 29 30 31 32 33 34 35 36 1.3781 1.464 1.2118 1.3968 1.4508 1.2122 1.4256 1.4089 1.0237 1.4144 1.4071 1.4068 1.4035 1.4777 1.3903 1.0878 1.3932 1.0916 1.0955 1.0956 1.4935 1.3584 1.0943 1.1092 1.1068 1.4494 1.0969 1.514 1.1052 1.1047 1.0961 1.1008 1.0977 1.0952 1.0946 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 13 18 6 6 12 5 5 8 10 10 11 6 6 10 6 6 11 7 7 8 7 7 9 5 5 14 1 1 2 12 12 12 25 25 26 12 12 18 1 1 1 17 17 29 16 16 16 31 31 32 3 3 4 3 3 3 34 34 35 1 3 5 5 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 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 16 19 12 22 22 8 9 9 11 13 13 10 20 20 11 21 21 8 23 23 9 24 24 14 15 15 2 7 7 25 26 27 26 27 27 18 28 28 17 29 30 29 30 30 31 32 33 32 33 33 4 15 15 34 35 36 35 36 36 117.7228 115.8442 127.4625 115.6008 116.8176 117.2171 122.3531 120.3457 119.949 118.2358 121.8152 119.509 120.7798 119.706 119.5388 120.7508 119.7041 120.286 119.2775 120.4362 120.3646 119.474 120.1606 113.3518 123.2615 123.3691 121.5885 110.5507 127.8572 115.8191 110.0427 110.588 107.4661 108.1153 104.1182 127.0901 121.4011 111.4928 109.7608 100.6729 108.5756 113.366 112.6903 111.0236 111.5185 111.1206 111.5938 107.4664 107.8249 107.0965 119.3493 112.648 128.0027 109.7658 109.3656 102.9248 110.2934 112.0932 112.1328 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 13 13 13 19 19 18 18 18 12 12 22 22 6 6 22 22 5 5 9 9 5 5 8 8 11 11 13 13 10 10 13 13 10 10 11 11 6 6 20 20 6 6 21 21 5 5 5 15 15 15 5 5 14 14 12 12 28 28 1 1 1 29 29 29 30 30 30 1 1 1 1 1 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 16 13 13 16 16 16 18 18 19 19 19 6 6 6 6 12 12 12 12 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 14 14 15 15 15 15 18 18 18 18 17 17 17 17 17 17 17 17 17 2 7 17 29 30 4 15 34 35 36 8 9 8 9 14 15 14 15 10 20 10 20 11 21 11 21 8 23 8 23 9 24 9 24 1 2 1 2 7 23 7 23 7 24 7 24 25 26 27 25 26 27 18 28 18 28 3 4 3 4 31 32 33 31 32 33 31 32 33 2.3121 -178.3291 78.294 -161.9344 -45.2891 -0.3757 179.5319 56.7821 -64.3456 176.2882 -152.777 30.5495 23.0973 -153.5762 -168.3046 13.1754 15.8645 -162.6554 -177.5926 3.2426 -0.8488 179.9864 177.5623 -1.5245 0.9903 -178.0966 0.2523 -179.9619 -179.7649 0.021 -0.1092 179.5802 179.9086 -0.402 -178.4639 0.8443 1.5186 -179.1732 0.2246 -179.5587 179.3985 -0.3848 -0.5094 179.8034 178.5872 -1.1001 2.1665 124.2686 -121.25 -179.3154 -57.2133 57.2682 -178.3182 3.2672 3.3088 -175.1057 -0.4696 179.4282 178.0761 -2.0261 171.0806 -69.0402 50.4209 59.391 179.2702 -61.2687 -67.7821 52.0971 171.5582 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 216 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 36 36 36 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= 11026 NPrTT= 56395 LenC2= 8979 LenP2D= 28557. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 5.91D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00370 0.00474 0.00620 0.00915 0.01056 0.01100 0.01460 0.01699 0.01738 0.01781 0.01840 0.01972 0.02015 0.02038 0.02057 0.02101 0.02119 0.02131 0.02159 0.02296 0.02721 0.03036 0.05096 0.05699 0.05715 0.05823 0.06096 0.06121 0.07101 0.07455 0.10127 0.10611 0.11649 0.13807 0.15281 0.15808 0.15934 0.15969 0.15998 0.15999 0.16001 0.16012 0.16023 0.16027 0.16047 0.16140 0.16168 0.16287 0.16897 0.21106 0.21977 0.22742 0.22937 0.23616 0.23719 0.24377 0.24825 0.24890 0.25015 0.25091 0.26064 0.28129 0.28582 0.30977 0.32699 0.32946 0.33123 0.33185 0.33651 0.33654 0.33967 0.34136 0.34151 0.34190 0.34208 0.34248 0.34377 0.34440 0.34538 0.35036 0.35259 0.35971 0.36907 0.37717 0.38732 0.40447 0.41566 0.42555 0.42833 0.43789 0.44319 0.44815 0.45453 0.46646 0.47154 0.49643 0.50401 0.58134 0.75553 0.91865 0.99505 RFO step: Lambda=-2.24734478D-08. 1 2 3 0.00141979 0.00000344 0.00000000 0.00000333 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 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 2.64689 2.82295 2.37876 2.67610 2.79750 2.38584 2.67622 2.65607 1.93360 2.69519 2.69102 2.68325 2.68128 2.80872 2.64963 2.07359 2.65684 2.06365 2.06882 2.06606 2.86636 2.61308 2.09383 2.09110 2.07153 2.76395 2.06566 2.89403 2.08234 2.08677 2.09007 2.08383 2.08575 2.08484 2.08460 2.07854 2.02845 2.00004 2.29743 1.99101 1.99440 2.04705 2.15884 2.07557 2.07647 2.06592 2.14077 2.10625 2.08577 2.09111 2.09476 2.10238 2.08540 2.10173 2.06996 2.11146 2.11149 2.07718 2.09445 1.95301 2.13235 2.19760 2.14574 1.95487 2.18255 1.92898 1.92524 1.93783 1.87873 1.90887 1.88263 2.26584 2.07708 1.93915 1.93438 1.80755 1.89420 1.95636 1.94134 1.92486 1.91445 1.93272 1.93602 1.88842 1.88905 1.90200 2.11001 2.01953 2.15349 1.93009 1.92666 1.82904 1.89913 1.93989 1.93875 0.02287 -3.12655 1.48562 -2.69652 -0.65107 0.00675 3.13039 1.05983 -1.04276 -3.13149 -2.77625 0.42928 0.33470 -2.74295 -2.88478 0.27802 0.28751 -2.83288 -3.08944 0.06361 -0.00862 -3.13876 3.08855 -0.01430 0.01187 -3.09098 0.01157 -3.13816 -3.13789 -0.00444 -0.00829 3.12063 3.14154 -0.01274 3.14093 -0.00869 -0.00884 3.12472 -0.00314 -3.13640 3.12695 -0.00630 -0.00347 -3.13226 3.09976 -0.02903 -0.75058 1.32500 -2.87213 2.36886 -1.83875 0.24730 -3.10484 0.09254 0.06105 -3.02476 0.12156 -3.03848 -3.07232 0.05082 3.05362 -1.14649 0.96769 1.04355 3.12663 -1.04238 -1.12056 0.96252 3.07670 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00005 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -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 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00002 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00004 -0.00004 0.00006 -0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00004 0.00000 0.00004 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00011 0.00004 -0.00014 -0.00002 0.00002 0.00000 0.00007 0.00001 0.00000 0.00008 0.00006 -0.00023 -0.00017 0.00008 0.00010 -0.00005 0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00007 0.00007 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00002 -0.00011 -0.00012 0.00004 0.00006 0.00007 -0.00005 0.00001 0.00014 0.00015 0.00013 0.00028 0.00036 0.00019 0.00027 -0.00007 -0.00017 0.00002 -0.00009 0.00006 0.00003 -0.00002 -0.00004 -0.00006 -0.00001 0.00002 0.00007 0.00000 0.00003 -0.00001 0.00002 0.00000 -0.00004 0.00001 -0.00003 0.00011 0.00010 0.00010 0.00009 0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00003 -0.00006 -0.00001 0.00464 0.00479 0.00451 0.00475 0.00490 0.00462 0.00005 -0.00009 -0.00007 -0.00021 -0.00037 -0.00031 -0.00024 -0.00018 -0.00008 -0.00007 -0.00005 -0.00009 -0.00008 -0.00006 -0.00013 -0.00012 -0.00010 0.00000 0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00004 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00005 -0.00006 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00004 0.00003 0.00003 -0.00003 0.00001 -0.00003 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00011 0.00015 -0.00004 0.00001 0.00001 0.00000 0.00008 -0.00004 0.00001 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00002 0.00003 -0.00004 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00015 0.00017 0.00004 0.00001 -0.00002 -0.00006 -0.00007 0.00070 0.00070 0.00067 -0.00007 -0.00015 -0.00013 -0.00021 0.00013 0.00001 0.00019 0.00007 -0.00004 -0.00002 0.00003 0.00006 0.00002 -0.00003 -0.00006 -0.00011 -0.00002 -0.00005 0.00000 -0.00003 0.00000 0.00005 -0.00003 0.00003 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0.00003 -0.00003 0.00003 -0.00004 -0.00003 0.00007 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00004 0.00005 0.00008 0.00007 0.00006 -0.00010 -0.00006 0.00084 0.00084 0.00081 0.00021 0.00021 0.00006 0.00006 0.00006 -0.00017 0.00021 -0.00002 0.00001 0.00002 0.00001 0.00002 -0.00004 -0.00004 -0.00004 -0.00004 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00023 0.00024 0.00024 0.00026 0.00002 0.00002 0.00001 0.00001 0.00003 0.00002 0.00004 0.00003 0.00507 0.00508 0.00476 0.00531 0.00531 0.00500 0.00040 -0.00011 0.00013 -0.00037 -0.00114 -0.00109 -0.00067 -0.00062 -0.00025 -0.00022 -0.00018 -0.00024 -0.00021 -0.00017 -0.00022 -0.00020 -0.00016 2.64688 2.82295 2.37875 2.67614 2.79749 2.38584 2.67624 2.65599 1.93360 2.69519 2.69101 2.68324 2.68128 2.80868 2.64961 2.07359 2.65683 2.06366 2.06881 2.06606 2.86639 2.61311 2.09377 2.09111 2.07153 2.76389 2.06565 2.89402 2.08234 2.08677 2.09007 2.08381 2.08574 2.08484 2.08459 2.07854 2.02848 2.00005 2.29741 1.99097 1.99445 2.04703 2.15885 2.07558 2.07647 2.06593 2.14075 2.10625 2.08576 2.09112 2.09475 2.10238 2.08541 2.10173 2.06995 2.11148 2.11150 2.07717 2.09444 1.95312 2.13239 2.19746 2.14573 1.95489 2.18254 1.92904 1.92525 1.93784 1.87870 1.90908 1.88236 2.26567 2.07717 1.93925 1.93442 1.80754 1.89420 1.95634 1.94135 1.92486 1.91441 1.93274 1.93601 1.88845 1.88903 1.90203 2.10997 2.01950 2.15356 1.93007 1.92668 1.82903 1.89912 1.93987 1.93878 0.02291 -3.12650 1.48570 -2.69646 -0.65102 0.00665 3.13034 1.06067 -1.04192 -3.13069 -2.77604 0.42949 0.33476 -2.74289 -2.88472 0.27786 0.28772 -2.83290 -3.08943 0.06363 -0.00861 -3.13874 3.08851 -0.01435 0.01184 -3.09102 0.01155 -3.13819 -3.13791 -0.00446 -0.00829 3.12063 3.14152 -0.01274 3.14116 -0.00845 -0.00860 3.12498 -0.00312 -3.13638 3.12697 -0.00629 -0.00344 -3.13224 3.09979 -0.02901 -0.74550 1.33008 -2.86737 2.37417 -1.83344 0.25230 -3.10444 0.09243 0.06118 -3.02513 0.12042 -3.03958 -3.07299 0.05020 3.05337 -1.14671 0.96751 1.04331 3.12642 -1.04255 -1.12078 0.96233 3.07654 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000010 0.009363 0.001420 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.367732e-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 R36 1 1 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 9 10 11 12 12 14 14 14 15 15 16 16 16 17 17 17 19 19 19 13 16 13 18 19 18 6 12 22 8 9 10 11 13 10 20 11 21 23 24 14 15 25 26 27 18 28 17 29 30 31 32 33 34 35 36 1.4007 1.4938 1.2588 1.4161 1.4804 1.2625 1.4162 1.4055 1.0232 1.4262 1.424 1.4199 1.4189 1.4863 1.4021 1.0973 1.4059 1.092 1.0948 1.0933 1.5168 1.3828 1.108 1.1066 1.0962 1.4626 1.0931 1.5315 1.1019 1.1043 1.106 1.1027 1.1037 1.1033 1.1031 1.0999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 13 18 6 6 12 5 5 8 10 10 11 6 6 10 6 6 11 7 7 8 7 7 9 5 5 14 1 1 2 12 12 12 25 25 26 12 12 18 1 1 1 17 17 29 16 16 16 31 31 32 3 3 4 3 3 3 34 34 35 1 3 5 5 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 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 16 19 12 22 22 8 9 9 11 13 13 10 20 20 11 21 21 8 23 23 9 24 24 14 15 15 2 7 7 25 26 27 26 27 27 18 28 28 17 29 30 29 30 30 31 32 33 32 33 33 4 15 15 34 35 36 35 36 36 116.2219 114.5937 131.6332 114.0762 114.2704 117.2874 123.6923 118.9214 118.9732 118.3683 122.6569 120.6791 119.5056 119.812 120.0208 120.4575 119.4848 120.4204 118.6 120.978 120.9797 119.0135 120.0029 111.8993 122.1749 125.9133 122.9417 112.006 125.0507 110.5224 110.3083 111.0297 107.6435 109.3702 107.8665 129.823 119.008 111.1049 110.8321 103.5652 108.5295 112.0914 111.2308 110.2862 109.69 110.7367 110.9261 108.1986 108.2348 108.9767 120.8949 115.7106 123.386 110.5858 110.3895 104.7964 108.8119 111.1473 111.0819 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 16 16 13 13 13 19 19 18 18 18 12 12 22 22 6 6 22 22 5 5 9 9 5 5 8 8 11 11 13 13 10 10 13 13 10 10 11 11 6 6 20 20 6 6 21 21 5 5 5 15 15 15 5 5 14 14 12 12 28 28 1 1 1 29 29 29 30 30 1 1 1 1 1 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 13 13 16 16 16 18 18 19 19 19 6 6 6 6 12 12 12 12 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 14 14 15 15 15 15 18 18 18 18 17 17 17 17 17 17 17 17 2 7 17 29 30 4 15 34 35 36 8 9 8 9 14 15 14 15 10 20 10 20 11 21 11 21 8 23 8 23 9 24 9 24 1 2 1 2 7 23 7 23 7 24 7 24 25 26 27 25 26 27 18 28 18 28 3 4 3 4 31 32 33 31 32 33 31 32 1.3105 -179.1382 85.1196 -154.4994 -37.3038 0.3869 179.3584 60.724 -59.7458 -179.4213 -159.0672 24.5961 19.177 -157.1597 -165.2855 15.9295 16.4731 -162.312 -177.0121 3.6446 -0.4942 -179.8374 176.9608 -0.8195 0.6804 -177.0998 0.6631 -179.8034 -179.7881 -0.2545 -0.4748 178.7987 179.9967 -0.7298 179.9621 -0.4979 -0.5067 179.0333 -0.18 -179.7023 179.1613 -0.361 -0.1989 -179.4652 177.6029 -1.6634 -43.0048 75.917 -164.5609 135.7254 -105.3528 14.1693 -177.8943 5.3019 3.4976 -173.3061 6.9648 -174.0922 -176.0312 2.9117 174.9595 -65.6889 55.4446 59.791 179.1426 -59.724 -64.2031 55.1485 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.15409999999986 AuxInfo=1/0/N:17,14,19,16,10,11,8,9,15,12,7,6,18,13,5,4,2,3,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:36OO1OO1NC3C3C3C3C3C3C3C3CC3CCC3CHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s6;s6;s7s8;s7s9;s5;s1s2s7;s12;s12;s1;s16;s3s4s15;s3;s8;s9;s5;s10;s11;s14;s14;s14;s15;s16;s16;s17;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.262066 0.000000 9.222955 10.024062 0.000000 8.231008 9.331314 2.253944 0.000000 6.352313 6.482745 4.222690 4.829382 0.000000 4.951243 5.091818 5.214702 5.275269 1.425573 0.000000 2.347808 2.418598 7.643012 7.073195 4.220333 2.796454 0.000000 4.773245 4.289144 6.475104 6.544815 2.424296 1.414409 2.425808 0.000000 4.096388 4.840082 5.316036 4.913877 2.481729 1.407080 2.426474 2.447728 0.000000 3.646851 2.900719 7.574948 7.333523 3.702039 2.422909 1.406789 1.390255 2.810134 0.000000 2.703276 3.659012 6.619268 5.933550 3.741375 2.419489 1.403498 2.808632 1.393224 2.433154 0.000000 7.163906 7.585426 2.814019 3.639608 1.408894 2.541756 5.233494 3.730391 3.096487 4.928129 4.472107 0.000000 1.378075 1.211775 9.024680 8.268474 5.696833 4.273661 1.477657 3.760441 3.791301 2.475771 2.517917 6.695355 0.000000 8.559416 8.888654 2.602946 4.267371 2.425646 3.797982 6.571206 4.823778 4.480382 6.126718 5.864028 1.493533 8.046086 0.000000 6.950218 7.669371 2.368750 2.394549 2.435074 3.032199 5.308867 4.316222 3.067126 5.293038 4.342420 1.358405 6.683848 2.511521 0.000000 1.464008 2.707148 10.621620 9.508981 7.808916 6.401067 3.718039 6.126741 5.555143 4.898964 4.162853 8.621306 2.432998 10.022465 8.363665 0.000000 2.436067 3.154722 11.045818 9.748084 8.397000 6.997593 4.365804 6.663153 6.216376 5.430137 4.870531 9.148136 3.108307 10.603134 8.771028 1.514033 0.000000 8.058860 8.965175 1.396782 1.212218 3.805133 4.474321 6.622739 5.762516 4.352552 6.707142 5.551452 2.514130 7.936972 3.056142 1.449419 9.422603 9.771015 0.000000 10.407844 11.338759 1.450813 2.635187 5.673214 6.633440 8.967235 7.906161 6.627862 8.973299 7.878746 4.264636 10.308296 3.921094 3.698869 11.766893 12.146867 2.413015 0.000000 5.743975 4.953640 6.743446 7.073854 2.644875 2.181419 3.409847 1.087803 3.436652 2.148252 3.896406 3.978372 4.623365 4.821723 4.774768 7.040335 7.522018 6.196127 8.182810 0.000000 4.727281 5.786624 4.617336 4.128048 2.741199 2.177663 3.413195 3.440982 1.091616 3.901544 2.154051 2.862576 4.669600 4.195189 2.554676 6.142035 6.816543 3.634106 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7.495739 5.753673 5.308812 7.067563 6.712206 2.166969 8.975682 1.096206 2.735767 10.981286 11.572114 2.840437 3.386420 5.721270 4.921837 3.491137 7.928778 7.355654 1.798621 1.780578 0.000000 6.322762 7.119897 3.371611 2.551735 2.673373 2.814519 4.767905 4.083583 2.580967 4.896862 3.737961 2.138437 6.091047 3.551080 1.093101 7.758358 8.143471 2.117899 4.553893 4.689597 2.106561 3.644703 5.918057 4.161813 4.218813 4.149765 3.803711 0.000000 2.053774 3.753351 11.091787 9.902917 8.379948 7.012915 4.421548 6.862880 6.009351 5.702731 4.637088 9.184980 3.283069 10.551178 8.930934 1.101926 2.197479 9.916793 12.144421 7.834308 6.448627 8.991024 5.932032 3.969167 10.957287 10.591982 11.294487 8.049004 0.000000 2.121187 2.437896 11.531852 10.543970 8.237048 6.831158 4.012186 6.319839 6.145587 4.990475 4.761092 9.258385 2.579099 10.560965 9.232055 1.104271 2.188509 10.396313 12.721121 7.140049 6.842570 8.674348 4.900988 4.485564 10.791119 10.625889 11.408794 8.395734 1.810366 0.000000 3.444019 4.134571 12.499304 11.092530 9.660243 8.261311 5.537527 7.864311 7.450523 6.585113 6.078789 10.517761 4.199746 11.950283 10.212999 2.170256 1.106015 11.212939 13.546566 8.707638 8.026573 10.225121 6.533669 5.611682 12.229475 12.179141 12.667058 9.224337 2.536235 2.553300 0.000000 2.800940 2.855605 11.438000 10.135637 8.347869 6.963529 4.295602 6.423886 6.358289 5.147906 5.057013 9.277278 3.039969 10.691226 9.065516 2.181106 1.102717 10.161019 12.563587 7.186765 7.079150 8.847451 5.020963 4.869262 10.865708 11.008334 11.427881 8.091471 3.109679 2.510080 1.789150 0.000000 2.723190 4.006337 10.941110 9.411438 8.435191 7.089021 4.633427 6.906053 6.177378 5.791532 4.894059 9.149336 3.618648 10.628603 8.702319 2.184263 1.103731 9.614591 11.927304 7.823441 6.652627 9.105300 5.985035 4.358482 10.975817 10.928194 11.259274 7.672548 2.553414 3.106181 1.790381 1.796043 0.000000 10.970719 11.890019 2.134757 2.680253 6.277034 7.188709 9.518783 8.454701 7.186193 9.521314 8.419219 4.898316 10.851406 4.822957 4.106354 12.366689 12.695766 2.732057 1.103252 8.715215 6.419677 6.841287 10.497731 8.670955 5.580892 5.350824 3.890772 4.771967 12.508290 13.076881 13.736907 12.709347 12.067807 0.000000 10.490112 11.649536 2.132203 2.659592 6.278388 7.067199 9.238800 8.448891 6.815164 9.424315 7.998374 4.930636 10.525252 4.951915 4.091663 11.862503 12.342074 2.721771 1.103123 8.861804 5.880318 6.941711 10.469942 8.099040 5.929944 5.155407 4.193653 4.729289 11.862382 12.583382 13.349944 12.496058 11.721736 1.794138 0.000000 11.440138 12.312268 2.057428 3.765084 6.301575 7.374822 9.884755 8.664975 7.460115 9.818873 8.778819 4.908491 11.275748 4.395241 4.494527 12.877967 13.401452 3.324617 1.099917 8.864228 6.665463 6.728009 10.801110 9.074118 5.206031 4.595933 3.416326 5.396231 12.976201 13.502164 14.451602 13.447580 12.868504 1.817292 1.816475 0.000000 0.8247708 0.1232677 0.1098653 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 214 214 214 214 214 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 11026 NPrTT= 56395 LenC2= 8886 LenP2D= 28113. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.22D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 213 213 213 213 213 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -897.792454467025 -897.729673531177 0.062780935848 -898.023991776403 -0.294318245226 -898.094103311154 -0.070111534751 -898.191029733610 -0.096926422456 -898.197345138618 -0.006315405008 -898.197814060328 -0.000468921710 -898.197964617687 -0.000150557360 -898.197980354515 -0.000015736827 -898.198097700983 -0.000117346468 -898.198096604458 0.000001096525 -898.198098166224 -0.000001561766 -898.198098163711 0.000000002513 -898.198098194691 -0.000000030980 -898.198098197530 -0.000000002839 -898.198098197640 -0.000000000110 -898.198098197643 -0.000000000002 -898.198098197684 -0.000000000042 -898.198098198 18 8.948565492780e+02 -4.783586100433e+03 1.647830037078e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 402653184 MDV= 84948747 LenX= 84948747 LenY= 84898130 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.49195568e-01 -1.04989515e+00 5.93894357e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013603355 0.012468348 0.009488844 0.045088010 -0.046211033 -0.028978342 -0.005127737 -0.016164710 0.005086427 0.010828305 0.070963428 -0.021094971 0.002259700 0.009897351 -0.000538717 -0.017244363 -0.012960984 -0.000795396 0.008220440 -0.002503466 -0.003438523 -0.001189444 -0.000342110 0.000335395 -0.004063071 0.007949343 0.003603432 0.007501838 -0.007574369 -0.003506828 0.001268798 0.010673303 0.004673106 0.009355889 -0.026824335 0.003848624 -0.037976456 0.029997319 0.021400115 -0.020966088 -0.001825292 0.004648407 0.013190900 0.024343219 -0.009432591 0.000925405 0.003808153 0.009290788 0.003684384 0.000050931 -0.010431198 -0.004134298 -0.054594930 0.014925570 -0.002280975 -0.001441852 0.000287887 -0.003527232 -0.004449726 -0.001716954 0.000367227 -0.001185589 0.001003399 -0.001339351 0.002510234 0.000165034 0.000852931 0.001139969 0.000280868 -0.000053335 -0.002341693 -0.000511798 0.008067293 -0.006582088 0.000297025 0.002133747 -0.003071085 -0.003095697 0.001807584 -0.000708099 0.002200889 -0.002169123 -0.003210237 0.000759584 0.007292239 0.000032323 -0.002218667 0.002365616 0.001662038 -0.000559039 0.005546680 0.002793624 0.001340418 0.000660571 -0.002365151 0.000230155 -0.003310790 0.003907484 0.001513354 -0.003860832 0.004364916 -0.003176600 -0.003273351 0.006193498 0.002850086 -0.007297758 0.001601273 0.001265916 0.070963428 0.014032742 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -898.214694092958 -898.214805988689 -0.000111895731 -898.214802362716 0.000003625973 -898.214874091240 -0.000071728524 -898.214874095902 -0.000000004662 -898.214874434352 -0.000000338450 -898.214874469034 -0.000000034682 -898.214874507140 -0.000000038106 -898.214874509106 -0.000000001965 -898.214874509468 -0.000000000362 -898.214874509483 -0.000000000015 -898.214874509 11 8.939024448545e+02 -4.734682582990e+03 1.623929024171e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 402653184 MDV= 84948747 LenX= 84948747 LenY= 84898130 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13240 0.85929 0.94879 0.90273 1.08086 1.09215 1.24215 0.29499 0.27931 0.45746 1.13252 0.85917 0.97357 0.85913 1.17812 1.16378 1.03538 0.32546 0.36151 0.37609 1.13241 0.85930 0.94971 0.89500 0.99117 1.17765 1.24456 0.19241 0.40830 0.45727 1.13253 0.85917 0.97428 0.86169 1.28245 1.04497 1.04649 0.45247 0.24211 0.37741 1.15910 0.83116 0.81801 0.76429 0.96257 0.98322 1.17802 0.09314 0.19446 0.48347 1.17441 0.81411 0.76810 0.31306 0.82429 0.92991 0.80898 -0.05850 -0.16460 0.11691 1.17431 0.81393 0.75128 0.46711 0.88519 0.90833 0.82776 -0.08786 -0.15992 0.18027 1.17433 0.81409 0.74610 0.56119 0.91802 0.90719 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0.50883 0.28496 0.50482 0.24657 0.50209 0.19457 0.50985 0.21879 0.51619 0.26295 0.51023 0.25611 0.50724 0.27642 0.50820 0.24017 0.50855 0.26416 0.51008 0.24948 0.50994 0.24808 0.51381 0.26384 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.290136 -0.264710 -0.307783 -0.273561 -0.467438 0.473334 0.239593 -0.439311 -0.352896 -0.336664 -0.346678 0.399294 0.183192 -0.808695 -0.449874 -0.256502 -0.665761 0.229953 -0.500420 0.229644 0.273168 0.303081 0.271621 0.273468 0.206207 0.248609 0.303343 0.271359 0.220867 0.233660 0.216342 0.251625 0.227292 0.240440 0.241982 0.222356 0.00000 -6.44894649e-01 -9.94491656e-01 6.72226307e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6392 -2.5277 1.7086 3.4635 -98.2680 -107.9202 -114.1532 22.0211 -3.6525 4.0714 8.5125 -1.1398 -7.3727 22.0211 -3.6525 4.0714 -94.0725 -118.3064 -50.0324 14.3646 55.5059 26.5493 -0.7739 -20.4349 -5.7765 -11.5372 -8861.5499 -1583.9582 -311.9719 341.1605 175.3280 194.4129 71.7634 206.9765 20.2386 -1904.0803 -1755.9078 -315.9349 65.1650 16.4564 21.5598 0 -898.2148745 8.472E-9 1.346E-5 6.3288227,-0.8473854,-5.4814373,16.3721646,-2.715518,3.0269511 C01 [X(C14H17N1O4)] -0.6448946 -0.9944917 0.6722263 @ 0.000006963 -0.000011070 -0.000009397 -0.000002691 0.000009950 0.000000590 -0.000026141 0.000025513 -0.000022174 -0.000009752 -0.000005380 0.000011285 -0.000021560 0.000007848 0.000006403 -0.000007738 0.000005452 0.000007236 0.000030924 -0.000005542 -0.000004768 0.000019232 0.000006210 0.000004701 0.000011842 0.000000667 -0.000003092 -0.000020849 -0.000004191 0.000006964 -0.000010386 -0.000004248 -0.000004413 0.000024584 -0.000019329 0.000003077 -0.000033212 0.000006619 0.000013896 -0.000040739 -0.000005982 -0.000020740 -0.000009813 0.000032665 -0.000027328 0.000009788 0.000007567 -0.000001846 -0.000014968 -0.000012160 -0.000023172 0.000040313 -0.000038058 0.000004688 -0.000013316 0.000012696 0.000005463 0.000000764 0.000000727 0.000009815 -0.000001063 0.000000875 0.000000072 0.000001880 -0.000006853 0.000003383 0.000003488 0.000001703 0.000006715 0.000000279 0.000003124 -0.000001802 0.000023682 -0.000002674 0.000018404 0.000004239 -0.000005807 0.000016663 0.000029545 0.000002283 0.000012748 -0.000003724 -0.000003520 -0.000000019 0.000000411 0.000008505 -0.000002338 -0.000004121 0.000005217 -0.000003824 -0.000002245 0.000006074 0.000004308 0.000001837 0.000004816 0.000006014 0.000005255 -0.000002562 -0.000000418 0.000000435 -0.000010055 0.000001063 0.000000991 -0.000007760 -0.000015821 0.000005868 -0.000003319 -0.000002340 246.15409999999986 AuxInfo=1/0/N:17,14,19,16,10,11,8,9,15,12,7,6,18,13,5,4,2,3,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:36OO1OO1NC3C3C3C3C3C3C3C3CC3CCC3CHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s6;s6;s7s8;s7s9;s5;s1s2s7;s12;s12;s1;s16;s3s4s15;s3;s8;s9;s5;s10;s11;s14;s14;s14;s15;s16;s16;s17;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000283814 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H17NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.15409999999986 0 1 AuxInfo=1/0/N:17,14,19,16,10,11,8,9,15,12,7,6,18,13,5,4,2,3,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:36OO1OO1NC3C3C3C3C3C3C3C3CC3CCC3CHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s6;s6;s7s8;s7s9;s5;s1s2s7;s12;s12;s1;s16;s3s4s15;s3;s8;s9;s5;s10;s11;s14;s14;s14;s15;s16;s16;s17;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3220.inp" -scrdir="/scratch/" chk=000283814-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 000283814 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000081 0.000023 0.042140 0.009635 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.558709e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1318.6362244522 224 524 224 70 70 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.15409999999986 AuxInfo=1/0/N:17,14,19,16,10,11,8,9,15,12,7,6,18,13,5,4,2,3,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:36OO1OO1NC3C3C3C3C3C3C3C3CC3CCC3CHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s6;s6;s7s8;s7s9;s5;s1s2s7;s12;s12;s1;s16;s3s4s15;s3;s8;s9;s5;s10;s11;s14;s14;s14;s15;s16;s16;s17;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.337515 0.000000 9.473406 10.276672 0.000000 8.424754 9.523098 2.331408 0.000000 6.451538 6.513956 4.373871 4.837075 0.000000 5.055458 5.141214 5.367185 5.306818 1.416196 0.000000 2.393982 2.437749 7.857636 7.201357 4.262361 2.848790 0.000000 4.842989 4.293565 6.672221 6.611696 2.427293 1.426235 2.449129 0.000000 4.184649 4.894417 5.457338 4.963093 2.504180 1.424026 2.458352 2.454876 0.000000 3.702156 2.892196 7.793479 7.442492 3.722719 2.457795 1.419912 1.402123 2.830621 0.000000 2.778750 3.714889 6.786462 6.029506 3.771059 2.451093 1.418874 2.817386 1.405938 2.445644 0.000000 7.339646 7.693456 2.973608 3.704829 1.405531 2.574092 5.340819 3.771013 3.178531 5.001011 4.571352 0.000000 1.400676 1.258785 9.255403 8.429024 5.746922 4.334497 1.486308 3.791848 3.834848 2.496147 2.549166 6.816744 0.000000 8.711731 8.926877 2.891661 4.466066 2.422098 3.803049 6.636376 4.802443 4.563588 6.134459 5.950363 1.516815 8.121079 0.000000 7.189478 7.879458 2.437583 2.401149 2.440796 3.100147 5.484192 4.419018 3.170461 5.441756 4.489229 1.382780 6.883512 2.583280 0.000000 1.493838 2.759988 10.925853 9.777347 7.928644 6.524596 3.773580 6.199463 5.677586 4.949672 4.271908 8.831490 2.458145 10.203640 8.654444 0.000000 2.490800 3.325857 11.433651 10.067439 8.569747 7.175879 4.490264 6.808773 6.377022 5.563652 5.019179 9.422479 3.222284 10.858168 9.127973 1.531452 0.000000 8.306225 9.197542 1.416131 1.262530 3.841918 4.551840 6.805092 5.879204 4.454399 6.868159 5.699784 2.577168 8.148407 3.211694 1.462618 9.733758 10.151945 0.000000 10.631793 11.586577 1.480375 2.693351 5.847373 6.791484 9.170582 8.113026 6.758877 9.193513 8.028634 4.449061 10.524230 4.278270 3.769309 12.048112 12.504562 2.437602 0.000000 5.820772 4.953941 6.941740 7.129295 2.634406 2.186266 3.442061 1.097295 3.449204 2.167902 3.914658 3.987998 4.663347 4.748477 4.853243 7.113053 7.673420 6.295582 8.402971 0.000000 4.812485 5.845882 4.723747 4.160806 2.773374 2.190194 3.441403 3.450563 1.092038 3.921963 2.163462 2.957283 4.710152 4.327175 2.636294 6.274079 6.976498 3.713587 5.934728 4.360394 0.000000 7.034703 6.795613 4.932824 5.685346 1.023218 2.057885 4.731692 2.535760 3.346618 3.921475 4.485506 2.050558 6.180234 2.460480 3.299457 8.478853 9.146613 4.612829 6.407652 2.323097 3.731620 0.000000 4.046751 2.554086 8.783768 8.464599 4.603977 3.455743 2.168617 2.178216 3.925240 1.094770 3.431403 5.932595 2.672748 6.972107 6.447019 5.058959 5.591447 7.882709 10.197731 2.511180 5.016458 4.629260 0.000000 2.415768 4.023808 7.149039 6.162308 4.667235 3.442985 2.171016 3.910581 2.170080 3.433011 1.093310 5.278254 2.766999 6.676407 4.979870 3.821980 4.604220 6.010683 8.272275 5.007868 2.490288 5.454209 4.327376 0.000000 9.038962 8.969558 3.830329 5.333371 2.588554 3.992867 6.817857 4.702984 5.022856 6.096095 6.345555 2.169511 8.293434 1.108004 3.372487 10.514138 11.134905 4.115888 5.158508 4.397822 5.003356 2.211806 6.803416 7.188862 0.000000 8.835035 9.107323 3.315079 5.033094 2.828456 4.099593 6.827241 5.103416 4.755858 6.381202 6.108917 2.165708 8.286743 1.106562 3.209569 10.315950 11.108144 3.782672 4.616066 5.095452 4.463166 2.799550 7.224790 6.785560 1.787563 0.000000 9.488443 9.827287 2.146076 4.055158 3.353570 4.688466 7.495739 5.753673 5.308812 7.067564 6.712207 2.166969 8.975682 1.096206 2.735768 10.981286 11.572114 2.840438 3.386420 5.721271 4.921837 3.491138 7.928779 7.355654 1.798621 1.780578 0.000000 6.322762 7.119896 3.371612 2.551735 2.673373 2.814519 4.767905 4.083584 2.580967 4.896862 3.737961 2.138437 6.091046 3.551080 1.093101 7.758358 8.143470 2.117899 4.553893 4.689597 2.106561 3.644704 5.918057 4.161813 4.218813 4.149766 3.803712 0.000000 2.053774 3.753351 11.091788 9.902917 8.379947 7.012914 4.421548 6.862880 6.009351 5.702730 4.637087 9.184980 3.283069 10.551178 8.930934 1.101927 2.197479 9.916793 12.144421 7.834308 6.448627 8.991024 5.932032 3.969167 10.957286 10.591982 11.294488 8.049003 0.000000 2.121186 2.437896 11.531852 10.543970 8.237047 6.831157 4.012185 6.319839 6.145587 4.990474 4.761092 9.258385 2.579099 10.560964 9.232055 1.104270 2.188509 10.396313 12.721120 7.140049 6.842569 8.674348 4.900988 4.485564 10.791118 10.625889 11.408794 8.395734 1.810366 0.000000 3.444019 4.134571 12.499305 11.092530 9.660243 8.261310 5.537527 7.864311 7.450523 6.585113 6.078789 10.517761 4.199746 11.950283 10.212999 2.170256 1.106016 11.212939 13.546566 8.707637 8.026573 10.225121 6.533669 5.611682 12.229475 12.179141 12.667059 9.224336 2.536235 2.553300 0.000000 2.800939 2.855605 11.438001 10.135637 8.347869 6.963529 4.295602 6.423886 6.358289 5.147905 5.057012 9.277278 3.039969 10.691226 9.065517 2.181106 1.102717 10.161019 12.563587 7.186765 7.079150 8.847451 5.020963 4.869262 10.865708 11.008334 11.427881 8.091471 3.109679 2.510079 1.789150 0.000000 2.723190 4.006336 10.941111 9.411438 8.435191 7.089020 4.633427 6.906053 6.177377 5.791531 4.894058 9.149335 3.618647 10.628602 8.702319 2.184262 1.103731 9.614591 11.927304 7.823441 6.652626 9.105300 5.985035 4.358482 10.975817 10.928193 11.259274 7.672548 2.553414 3.106181 1.790381 1.796042 0.000000 10.970719 11.890019 2.134757 2.680253 6.277034 7.188709 9.518783 8.454701 7.186192 9.521315 8.419220 4.898316 10.851405 4.822957 4.106354 12.366689 12.695766 2.732057 1.103251 8.715214 6.419678 6.841287 10.497731 8.670954 5.580892 5.350823 3.890772 4.771967 12.508290 13.076881 13.736907 12.709346 12.067807 0.000000 10.490112 11.649536 2.132203 2.659592 6.278388 7.067199 9.238800 8.448891 6.815163 9.424315 7.998374 4.930636 10.525252 4.951915 4.091662 11.862502 12.342073 2.721771 1.103124 8.861804 5.880318 6.941711 10.469942 8.099039 5.929944 5.155407 4.193653 4.729289 11.862382 12.583381 13.349943 12.496057 11.721735 1.794138 0.000000 11.440138 12.312267 2.057427 3.765084 6.301575 7.374822 9.884755 8.664975 7.460115 9.818873 8.778819 4.908490 11.275748 4.395241 4.494526 12.877967 13.401452 3.324617 1.099917 8.864228 6.665464 6.728009 10.801110 9.074118 5.206031 4.595933 3.416326 5.396231 12.976201 13.502164 14.451602 13.447580 12.868504 1.817292 1.816475 0.000000 C14H17NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.15409999999986 AuxInfo=1/0/N:17,14,19,16,10,11,8,9,15,12,7,6,18,13,5,4,2,3,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:36OO1OO1NC3C3C3C3C3C3C3C3CC3CCC3CHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s6;s6;s7s8;s7s9;s5;s1s2s7;s12;s12;s1;s16;s3s4s15;s3;s8;s9;s5;s10;s11;s14;s14;s14;s15;s16;s16;s17;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8247708 0.1232677 0.1098653 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= 11026 NPrTT= 56395 LenC2= 8886 LenP2D= 28113. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.22D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 212 213 213 213 213 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -897.808833705200 -897.919436917005 -0.110603211805 -897.950774720078 -0.031337803072 -897.552846864733 0.397927855345 -898.192105572345 -0.639258707612 -898.209505230499 -0.017399658153 -898.214255006566 -0.004749776067 -898.214778263086 -0.000523256520 -898.214824010951 -0.000045747865 -898.214838788078 -0.000014777127 -898.214871256849 -0.000032468771 -898.214870618468 0.000000638381 -898.214871654335 -0.000001035868 -898.214871672249 -0.000000017913 -898.214871746888 -0.000000074640 -898.214871749655 -0.000000002767 -898.214871749920 -0.000000000266 -898.214871749958 -0.000000000037 -898.214871749945 0.000000000013 -898.214871750 19 8.939024169084e+02 -4.734682413421e+03 1.623928900311e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400010. IVT= 172210 IEndB= 172210 NGot= 402653184 MDV= 84948375 LenX= 84948375 LenY= 84897758 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= 25200 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323238579. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.08D-14 1.00D-09 XBig12= 8.27D+02 2.42D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.08D-14 1.00D-09 XBig12= 2.19D+02 2.75D+00. 108 vectors produced by pass 2 Test12= 1.08D-14 1.00D-09 XBig12= 6.32D-01 6.09D-02. 108 vectors produced by pass 3 Test12= 1.08D-14 1.00D-09 XBig12= 2.08D-04 9.19D-04. 74 vectors produced by pass 4 Test12= 1.08D-14 1.00D-09 XBig12= 2.14D-08 1.40D-05. 9 vectors produced by pass 5 Test12= 1.08D-14 1.00D-09 XBig12= 2.26D-12 1.50D-07. 2 vectors produced by pass 6 Test12= 1.08D-14 1.00D-09 XBig12= 9.21D-16 2.68D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 517 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 334.064 -11.316 187.758 2.468 -6.592 100.567 530.412 -47.830 412.064 9.145 -18.277 168.347 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2332.800S 2018-03-27T00:08:23.000+02:00 -18.79998 -18.79491 -18.75330 -18.74133 -14.05641 -10.02435 -10.01632 -9.97937 -9.97424 -9.95380 -9.94333 -9.92680 -9.92404 -9.92266 -9.92186 -9.91986 -9.90688 -9.90687 -9.89106 -0.99947 -0.98987 -0.92248 -0.91075 -0.89763 -0.79385 -0.74022 -0.70683 -0.69543 -0.68567 -0.66301 -0.63903 -0.60795 -0.57951 -0.57517 -0.54481 -0.50908 -0.50714 -0.48958 -0.47390 -0.46390 -0.43127 -0.42193 -0.41548 -0.41301 -0.40505 -0.40395 -0.39917 -0.39199 -0.39101 -0.38726 -0.36771 -0.36423 -0.36138 -0.35716 -0.34952 -0.34413 -0.34057 -0.33558 -0.32175 -0.31724 -0.30285 -0.29212 -0.28964 -0.25242 -0.24553 -0.24311 -0.24248 -0.22519 -0.21457 -0.19257 -0.09179 -0.05996 -0.05256 0.00456 0.03662 0.04133 0.05245 0.05503 0.08471 0.09445 0.09743 0.09949 0.10313 0.10718 0.12349 0.13652 0.13928 0.14707 0.14924 0.15397 0.15907 0.16250 0.16961 0.17067 0.17498 0.17929 0.18163 0.19048 0.19590 0.20020 0.20371 0.20687 0.22379 0.22823 0.23933 0.24318 0.24699 0.24854 0.25537 0.25842 0.26970 0.27470 0.27922 0.28568 0.28907 0.29521 0.30157 0.30687 0.31911 0.32402 0.32664 0.33355 0.34157 0.34970 0.35104 0.35730 0.35791 0.37381 0.38273 0.38894 0.39178 0.40134 0.40681 0.41540 0.43016 0.43413 0.43706 0.43918 0.46263 0.46623 0.48124 0.48902 0.49365 0.50548 0.52403 0.53147 0.53573 0.54696 0.58529 0.60290 0.62089 0.63462 0.64986 0.66570 0.68186 0.70314 0.70635 0.72024 0.73002 0.76231 0.78481 0.79986 0.81312 0.82102 0.83233 0.84225 0.84977 0.86360 0.87354 0.87448 0.89936 0.91621 0.93011 0.93717 0.94711 0.95587 0.98411 1.00828 1.01827 1.02659 1.03496 1.04975 1.05699 1.06506 1.08294 1.08904 1.09711 1.10253 1.12641 1.12980 1.17602 1.18404 1.18850 1.23095 1.27155 1.27996 1.29094 1.35036 1.37532 1.45171 1.48720 1.67084 1.68215 1.73982 1.76003 22.26878 22.33837 22.48087 22.49252 22.50267 22.54585 22.56231 22.57405 22.61549 22.61921 22.65653 22.70727 22.71243 22.77042 31.50135 41.51333 41.52007 41.56292 41.56909 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.290151 -0.264710 -0.307780 -0.273569 -0.467464 0.473394 0.239505 -0.439373 -0.352865 -0.336637 -0.346579 0.399202 0.183193 -0.808697 -0.449736 -0.256480 -0.665716 0.229942 -0.500450 0.229658 0.273159 0.303088 0.271638 0.273427 0.206204 0.248604 0.303348 0.271326 0.220857 0.233653 0.216333 0.251604 0.227279 0.240440 0.241993 0.222360 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O N C C C C C C C C C C C C C C -0.290151 -0.264710 -0.307780 -0.273569 -0.164376 0.473394 0.239505 -0.209715 -0.079706 -0.064999 -0.073152 0.399202 0.183193 -0.050541 -0.178410 0.198030 0.029500 0.229942 0.204343 0.00000 6.57750330e-01 1.03393149e+00 5.95828220e-01 3.34064320e+02 -1.13162235e+01 1.87757742e+02 2.46779810e+00 -6.59169413e+00 1.00567016e+02 -6.7523 -2.0430 -0.0006 -0.0003 0.0006 5.4700 24.7982 29.8244 36.3288 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.7838 29.7939 36.3132 54.0285 59.9092 70.9539 80.4636 90.4892 107.4239 121.8820 140.5198 148.9923 166.4926 208.9992 239.5635 244.1125 270.8174 304.0875 316.8498 331.4704 353.6809 404.0714 412.8579 462.2325 474.2881 500.0589 526.3553 555.1638 597.0150 630.7840 646.6699 674.7739 680.7119 719.1363 743.0550 754.8224 759.1735 814.0469 821.9503 834.5751 844.1535 850.8379 887.9248 904.2096 982.6303 991.6425 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