Gaussian 09 GINC-KIMIK2035 CBGUSER 000239582 EM64L-G09RevD.01 4-Feb-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 186.14519999999993 0 1 AuxInfo=1/0/N:6,4,3,15,13,14,11,12,10,8,5,9,7,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.1/rA:32O1NCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s1s2;s7;;s8s9;s9;s9;s11;s12;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s6;s2;s8;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13807.inp" -scrdir="/scratch/" chk=000239582.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 000239582 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 14 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 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 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 2 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 (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 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 8 8 9 9 9 10 11 11 12 12 13 13 14 14 15 7 5 7 25 4 5 16 17 6 18 19 20 21 22 23 24 8 10 26 10 11 12 27 13 28 14 29 15 30 15 31 32 1.2242 1.4827 1.3975 1.0118 1.534 1.5356 1.1083 1.1085 1.5269 1.1081 1.1069 1.1125 1.1195 1.0962 1.0959 1.0963 1.4889 1.3402 1.0878 1.4715 1.4044 1.4062 1.1012 1.3976 1.0888 1.3962 1.0896 1.3981 1.089 1.3994 1.0892 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 4 4 4 5 5 16 3 3 3 6 6 18 2 2 2 3 3 20 4 4 4 22 22 23 1 1 2 7 7 10 10 10 11 8 8 9 9 9 13 9 9 14 11 11 15 12 12 15 13 13 14 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 7 25 25 5 16 17 16 17 17 6 18 19 18 19 19 3 20 21 20 21 21 22 23 24 23 24 24 2 8 8 10 26 26 11 12 12 9 27 27 13 28 28 14 29 29 15 30 30 15 31 31 14 32 32 120.7849 116.3881 121.8229 112.8363 110.1261 109.6894 109.9527 108.7803 105.1627 111.598 109.8692 110.099 109.6579 109.5533 105.9033 112.1182 108.4676 108.6426 110.9589 109.7577 106.7197 111.6762 111.2361 111.6591 107.4088 107.2757 107.3441 120.6916 124.033 115.2489 119.8271 117.7002 122.4661 121.2354 119.1728 119.5892 124.0583 120.3135 115.6256 120.0601 119.973 119.9637 120.0519 119.9892 119.9575 120.1876 119.8327 119.9797 120.1853 119.8634 119.951 119.9225 120.0719 120.0055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 25 25 25 5 5 25 25 5 5 5 16 16 16 17 17 17 4 4 4 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 1 1 2 2 7 7 26 26 11 11 12 12 10 10 12 12 10 10 11 11 9 9 28 28 9 9 29 29 11 11 30 30 12 12 31 31 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 5 5 5 5 5 5 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 3 20 21 3 20 21 1 8 1 8 6 18 19 6 18 19 6 18 19 2 20 21 2 20 21 2 20 21 22 23 24 22 23 24 22 23 24 10 26 10 26 9 27 9 27 8 27 8 27 13 28 13 28 14 29 14 29 15 30 15 30 15 31 15 31 14 32 14 32 13 32 13 32 111.5156 -125.6093 -9.9655 -57.2259 65.6492 -178.7071 5.541 -176.2567 173.6627 -8.135 178.3578 56.5025 -59.7607 -58.3666 179.7781 63.515 56.9112 -64.9441 178.7928 75.5354 -45.9201 -163.6257 -47.8364 -169.292 73.0025 -162.5045 76.0399 -41.6656 59.7615 179.7525 -60.3503 -178.2614 -58.2703 61.6269 -62.4345 57.5565 177.4537 -2.8836 176.2013 178.9819 -1.9332 179.7229 0.348 0.6833 -178.6917 40.8663 -139.7322 -139.7216 39.6799 179.619 0.2625 0.2093 -179.1472 179.9535 0.3823 -0.6245 179.8042 0.2548 -179.749 179.6114 -0.3924 0.5773 -179.5822 -179.8513 -0.0108 -0.3054 179.8177 179.6984 -0.1785 -0.1117 179.7654 -179.952 -0.075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 39147 LenC2= 6617 LenP2D= 21386. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.03D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00212 0.00294 0.00347 0.00387 0.00652 0.00994 0.01700 0.01779 0.01963 0.02004 0.02074 0.02080 0.02099 0.02114 0.02120 0.02134 0.02164 0.02447 0.02912 0.03439 0.03550 0.04179 0.04776 0.04795 0.04841 0.05466 0.05502 0.05594 0.08314 0.08566 0.09583 0.12141 0.12242 0.13128 0.15211 0.15875 0.15994 0.15999 0.16000 0.16004 0.16007 0.16018 0.16059 0.16162 0.16349 0.21312 0.21586 0.21945 0.22003 0.22012 0.22122 0.22305 0.22969 0.23634 0.24851 0.25777 0.28170 0.29092 0.29617 0.30156 0.32147 0.32453 0.32766 0.32792 0.32814 0.32943 0.33579 0.33792 0.34104 0.34177 0.34229 0.34350 0.34879 0.34916 0.34949 0.34969 0.35016 0.35339 0.36379 0.41597 0.41729 0.45160 0.45537 0.45771 0.45874 0.47895 0.48470 0.57689 0.79913 RFO step: Lambda=-1.21481746D-08. 1 2 3 0.00945388 0.00003297 0.00000000 0.00001940 0.00000013 0.00000013 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 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 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 2.40816 2.78159 2.63223 1.92913 2.92036 2.92593 2.09224 2.09650 2.91803 2.09801 2.09608 2.09372 2.08602 2.09015 2.08906 2.09062 2.81996 2.58141 2.07658 2.77869 2.69488 2.69234 2.07949 2.66089 2.07083 2.66568 2.07273 2.67799 2.07082 2.67184 2.07023 2.07035 2.13070 2.07516 2.07643 1.98993 1.91836 1.90693 1.89730 1.88362 1.86325 1.96582 1.90819 1.90913 1.91121 1.90432 1.86230 1.98309 1.89717 1.85645 1.91850 1.91313 1.89273 1.93511 1.94688 1.93675 1.88244 1.87803 1.88194 2.12779 2.15581 1.99957 2.10103 2.05947 2.12268 2.15296 2.06855 2.06168 2.23042 2.01396 2.03881 2.10820 2.09280 2.08219 2.11415 2.07622 2.09281 2.10076 2.09142 2.09101 2.09464 2.09269 2.09586 2.08693 2.09711 2.09914 1.70919 -2.43196 -0.39715 -1.38628 0.75575 2.79057 0.02085 -3.12649 3.11628 -0.03105 3.10898 0.98004 -1.05339 -1.03907 3.11518 1.08175 1.00004 -1.12889 3.12086 1.10439 -1.02585 -3.10464 -1.04225 3.11069 1.03190 -3.05691 1.09603 -0.98276 1.03726 3.13559 -1.04879 -3.11869 -1.02036 1.07844 -1.08628 1.01204 3.11085 -0.00758 3.13370 3.13986 -0.00204 -3.14061 -0.00052 0.00130 3.14139 -0.00819 3.13493 3.13248 -0.00759 3.13944 -0.00270 -0.00124 3.13981 -3.13949 0.00126 0.00123 -3.14120 0.00046 3.14145 -3.14059 0.00040 -0.00044 3.14120 -3.14118 0.00045 0.00036 3.14127 -3.14063 0.00028 -0.00038 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0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.01083 -0.01080 -0.01055 -0.01011 -0.01009 -0.00983 -0.00011 -0.00036 -0.00083 -0.00108 0.00059 0.00052 0.00055 0.00038 0.00032 0.00035 0.00048 0.00041 0.00044 -0.00223 -0.00182 -0.00194 -0.00213 -0.00172 -0.00183 -0.00203 -0.00163 -0.00174 -0.00019 -0.00023 -0.00022 -0.00005 -0.00009 -0.00009 0.00008 0.00004 0.00004 -0.00055 -0.00075 -0.00029 -0.00049 -0.00008 -0.00018 0.00012 0.00003 -0.00085 -0.00076 -0.00090 -0.00080 -0.00010 -0.00014 -0.00005 -0.00009 0.00011 -0.00001 0.00006 -0.00006 0.00000 -0.00004 0.00005 0.00000 -0.00003 -0.00003 0.00009 0.00009 0.00003 -0.00001 0.00007 0.00003 -0.00001 0.00002 -0.00001 0.00002 -0.00004 0.00002 -0.00001 0.00000 0.00001 -0.00004 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00004 0.00000 0.00001 0.00000 0.00003 -0.00001 0.00001 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00005 0.00002 -0.00002 0.00003 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-0.00195 -0.00020 -0.00024 -0.00024 -0.00005 -0.00009 -0.00009 0.00011 0.00006 0.00006 -0.00027 -0.00034 -0.00011 -0.00018 -0.00008 -0.00022 -0.00001 -0.00016 -0.00116 -0.00101 -0.00127 -0.00112 -0.00010 -0.00020 0.00001 -0.00009 0.00011 0.00001 0.00001 -0.00010 -0.00004 -0.00008 0.00006 0.00002 0.00000 -0.00001 0.00011 0.00010 0.00005 0.00002 0.00008 0.00005 -0.00003 0.00000 -0.00002 0.00001 2.40818 2.78167 2.63212 1.92910 2.92028 2.92598 2.09221 2.09651 2.91802 2.09805 2.09602 2.09361 2.08606 2.09015 2.08907 2.09062 2.81995 2.58141 2.07658 2.77871 2.69490 2.69233 2.07949 2.66088 2.07083 2.66568 2.07272 2.67799 2.07082 2.67184 2.07023 2.07036 2.13046 2.07528 2.07654 1.98983 1.91839 1.90715 1.89716 1.88362 1.86323 1.96583 1.90831 1.90880 1.91119 1.90447 1.86237 1.98317 1.89662 1.85704 1.91876 1.91260 1.89289 1.93512 1.94686 1.93683 1.88241 1.87803 1.88191 2.12761 2.15594 1.99962 2.10110 2.05945 2.12264 2.15290 2.06858 2.06170 2.23037 2.01398 2.03884 2.10821 2.09275 2.08223 2.11413 2.07623 2.09283 2.10074 2.09143 2.09102 2.09465 2.09270 2.09584 2.08695 2.09711 2.09912 1.69830 -2.44288 -0.40783 -1.39703 0.74498 2.78002 0.02062 -3.12687 3.11592 -0.03158 3.10916 0.98015 -1.05324 -1.03912 3.11506 1.08167 1.00012 -1.12889 3.12091 1.10179 -1.02799 -3.10682 -1.04473 3.10868 1.02985 -3.05929 1.09412 -0.98471 1.03707 3.13535 -1.04903 -3.11874 -1.02045 1.07835 -1.08618 1.01210 3.11091 -0.00786 3.13336 3.13975 -0.00222 -3.14069 -0.00075 0.00129 3.14123 -0.00935 3.13391 3.13121 -0.00871 3.13934 -0.00289 -0.00123 3.13973 -3.13938 0.00127 0.00124 -3.14130 0.00042 3.14138 -3.14054 0.00042 -0.00044 3.14119 -3.14108 0.00055 0.00041 3.14129 -3.14055 0.00033 -0.00040 -3.14128 3.14115 0.00028 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.029452 0.009458 0.002500 0.001667 0.010000 0.006667 YES YES NO NO -2.064026e-07 Optimization completed on the basis of negligible forces. -- 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 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 8 8 9 9 9 10 11 11 12 12 13 13 14 14 15 7 5 7 25 4 5 16 17 6 18 19 20 21 22 23 24 8 10 26 10 11 12 27 13 28 14 29 15 30 15 31 32 1.2743 1.472 1.3929 1.0208 1.5454 1.5483 1.1072 1.1094 1.5442 1.1102 1.1092 1.108 1.1039 1.1061 1.1055 1.1063 1.4923 1.366 1.0989 1.4704 1.4261 1.4247 1.1004 1.4081 1.0958 1.4106 1.0968 1.4171 1.0958 1.4139 1.0955 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 7 4 4 4 5 5 16 3 3 3 6 6 18 2 2 2 3 3 20 4 4 4 22 22 23 1 1 2 7 7 10 10 10 11 8 8 9 9 9 13 9 9 14 11 11 15 12 12 15 13 13 14 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 7 25 25 5 16 17 16 17 17 6 18 19 18 19 19 3 20 21 20 21 21 22 23 24 23 24 24 2 8 8 10 26 26 11 12 12 9 27 27 13 28 28 14 29 29 15 30 30 15 31 31 14 32 32 122.0799 118.8979 118.9705 114.0143 109.914 109.2589 108.7072 107.9233 106.7561 112.6329 109.3314 109.3848 109.504 109.1096 106.702 113.6229 108.6996 106.367 109.9221 109.614 108.4454 110.8739 111.5482 110.9674 107.8556 107.6034 107.8273 121.9132 123.5189 114.567 120.3804 117.9987 121.6208 123.3553 118.519 118.1258 127.7935 115.3915 116.815 120.7911 119.9083 119.3006 121.1319 118.9588 119.9092 120.3645 119.8293 119.8062 120.0142 119.9021 120.0837 119.5725 120.1555 120.2719 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 25 25 25 5 5 25 25 5 5 5 16 16 16 17 17 17 4 4 4 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 1 1 2 2 7 7 26 26 11 11 12 12 10 10 12 12 10 10 11 11 9 9 28 28 9 9 29 29 11 11 30 30 12 12 31 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 5 5 5 5 5 5 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 3 20 21 3 20 21 1 8 1 8 6 18 19 6 18 19 6 18 19 2 20 21 2 20 21 2 20 21 22 23 24 22 23 24 22 23 24 10 26 10 26 9 27 9 27 8 27 8 27 13 28 13 28 14 29 14 29 15 30 15 30 15 31 15 31 14 32 14 32 13 32 13 97.9295 -139.3412 -22.7548 -79.4278 43.3014 159.8879 1.1944 -179.1348 178.5499 -1.7793 178.1313 56.1523 -60.3546 -59.5345 178.4865 61.9796 57.2981 -64.6809 178.8122 63.2772 -58.7768 -177.8828 -59.7167 178.2294 59.1233 -175.1479 62.7981 -56.3079 59.4309 179.6561 -60.091 -178.6878 -58.4626 61.7903 -62.2395 57.9857 178.2386 -0.4346 179.5476 179.9006 -0.1172 -179.9439 -0.0301 0.0746 179.9884 -0.4692 179.618 179.478 -0.4348 179.8765 -0.1546 -0.0709 179.898 -179.8796 0.0724 0.0704 -179.9776 0.0264 179.9921 -179.9428 0.0229 -0.025 179.9774 -179.9765 0.0259 0.0208 179.9816 -179.9449 0.0158 -0.0215 -179.9822 179.9761 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 186.14519999999993 AuxInfo=1/0/N:6,4,3,15,13,14,11,12,10,8,5,9,7,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.1/rA:32O1NCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s1s2;s7;;s8s9;s9;s9;s11;s12;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s6;s2;s8;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.279978 0.000000 3.829801 2.504259 0.000000 5.047421 3.185538 1.534033 0.000000 2.792292 1.482744 1.535630 2.557325 0.000000 6.222799 4.552493 2.531648 1.526944 3.909321 0.000000 1.224227 1.397516 3.524976 4.451449 2.504538 5.697282 0.000000 2.399128 2.438228 4.704735 5.363073 3.827793 6.547306 1.488895 0.000000 4.316041 4.922130 7.105410 7.736947 6.291793 8.803662 3.839478 2.483968 0.000000 2.845024 3.668701 5.823092 6.610898 4.945955 7.731123 2.449043 1.340173 1.471470 0.000000 5.205139 5.343029 7.374482 7.785191 6.773257 8.717562 4.506168 3.059762 1.404354 2.506110 0.000000 5.129182 6.033972 8.290448 8.996437 7.347560 10.119520 4.864661 3.643298 1.406185 2.481892 2.428945 0.000000 6.562546 6.698382 8.734319 9.066343 8.144796 9.957173 5.885379 4.421646 2.427287 3.783144 1.397584 2.798793 0.000000 6.501468 7.257081 9.516331 10.120055 8.624347 11.199844 6.161329 4.840299 2.427597 3.766188 2.798891 1.396223 2.421716 0.000000 7.118858 7.545395 9.715292 10.153792 8.977699 11.129387 6.593886 5.156785 2.804055 4.275361 2.423406 2.423308 1.398085 1.399365 0.000000 3.654086 2.676259 1.108303 2.179819 2.179003 2.772457 3.377706 4.428602 6.668342 5.429330 6.867840 7.897183 8.219359 9.093703 9.237724 0.000000 4.362300 3.426993 1.108476 2.174352 2.164001 2.754222 4.321063 5.621162 8.002375 6.658244 8.354067 9.133276 9.728999 10.402296 10.671335 1.760604 0.000000 5.509649 3.583807 2.176367 1.108086 2.782832 2.167440 4.940098 5.903567 8.332365 7.189488 8.448927 9.530586 9.720201 10.667931 10.755765 3.096946 2.543855 0.000000 4.983611 2.892870 2.178446 1.106935 2.811381 2.165235 4.156685 4.796690 7.073312 6.082877 6.991383 8.367798 8.216647 9.409557 9.345356 2.543474 3.094132 1.767868 0.000000 3.576932 2.116924 2.195023 2.725823 1.112541 4.168240 3.245774 4.464671 6.923683 5.628555 7.416554 7.916392 8.749456 9.172298 9.545727 3.104193 2.626943 2.491433 3.011252 0.000000 2.328027 2.124387 2.184878 3.502046 1.119490 4.698064 2.567196 4.044504 6.381208 4.944476 7.049878 7.312317 8.437514 8.655324 9.155199 2.609236 2.390928 3.716820 3.876577 1.790986 0.000000 6.165107 4.687209 2.800218 2.183971 4.242017 1.096204 5.651380 6.391717 8.494056 7.481923 8.326487 9.840979 9.538978 10.881337 10.748476 2.586845 3.109288 3.092386 2.538300 4.740763 4.953573 0.000000 7.106006 5.248634 3.490624 2.178229 4.727048 1.095866 6.463861 7.185065 9.391082 8.413081 9.188755 10.728360 10.360387 11.741408 11.577580 3.781173 3.767636 2.507133 2.500458 4.828368 5.612577 1.766751 0.000000 6.603776 5.145251 2.804600 2.183797 4.227975 1.096255 6.254275 7.261807 9.570183 8.409642 9.583915 10.849653 10.861205 11.988113 11.995843 3.139282 2.571938 2.535030 3.090126 4.432064 4.836649 1.765556 1.766059 0.000000 3.190462 1.011801 2.784354 2.962780 2.134439 4.309894 2.113762 2.616372 4.995932 3.949411 5.173300 6.193475 6.465200 7.301568 7.421038 2.960386 3.834929 3.370645 2.345754 2.523271 3.019034 4.455238 4.832896 5.070686 0.000000 3.329806 2.608335 4.854968 5.199715 4.090020 6.371491 2.214899 1.087776 2.764663 2.131765 2.899925 4.000584 4.176247 4.998083 5.072077 4.646042 5.875999 5.709385 4.447377 4.593817 4.565216 6.246706 6.862207 7.200554 2.352794 0.000000 2.544960 4.036060 6.003869 7.000421 5.094202 8.100840 2.658513 2.120972 2.186211 1.101216 3.377574 2.747815 4.551570 4.107695 4.844912 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7.718252 2.609105 2.089516 2.198388 1.100418 3.505787 2.660786 4.662482 4.069957 4.894100 5.353467 6.683353 7.271141 6.097160 5.875805 4.832416 7.402244 8.408686 8.405508 4.449854 3.090601 0.000000 5.235754 4.817258 7.041622 7.029973 6.288875 8.167340 4.275460 2.818159 2.189280 2.794841 1.095838 3.443746 2.166527 3.922503 3.438726 6.908654 8.108173 7.384698 6.077693 6.717857 6.702979 8.087811 8.396718 9.117470 4.392874 2.213198 3.877208 0.000000 4.835849 6.270912 8.159502 8.853565 7.422881 9.846682 4.942005 4.043901 2.178566 2.678537 3.438518 1.096839 3.915734 2.176203 3.439735 7.595619 9.022864 9.512569 8.195476 8.214095 7.202280 9.429118 10.456956 10.603725 6.585403 4.733573 2.379066 4.351149 0.000000 7.491236 7.302912 9.489465 9.407531 8.774787 10.443076 6.668001 5.177821 3.454438 4.718519 2.172232 3.914730 1.095833 3.439244 2.180125 9.287444 10.567175 9.770074 8.400411 9.196504 9.150796 10.291747 10.572888 11.443411 6.867858 4.699335 5.632622 2.489466 5.011567 0.000000 7.231241 8.345093 10.358247 10.848931 9.632140 11.813634 7.126175 5.945875 3.458269 4.662980 3.922247 2.175033 3.441345 1.095517 2.179918 9.821777 11.296783 11.473671 10.049621 10.351499 9.535561 11.387048 12.282844 12.670704 8.450284 6.301335 4.742354 5.018020 2.503666 4.347213 0.000000 8.294906 8.762239 10.918056 11.086561 10.192724 12.073852 7.805618 6.377563 3.950038 5.419457 3.442940 3.440504 2.183677 2.181990 1.095584 10.531941 11.955905 11.588077 10.140248 10.764409 10.345992 11.761583 12.338486 13.038161 8.568597 6.294409 5.968642 4.340254 4.346541 2.512203 2.515308 0.000000 1.4588240 0.1789703 0.1684662 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= 179 179 179 179 179 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 39147 LenC2= 6606 LenP2D= 21374. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 9.99D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 178 178 178 178 178 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -634.369511396028 -634.360235245809 0.009276150219 -634.562790523000 -0.202555277191 -634.062210519858 0.500580003141 -634.657397166705 -0.595186646847 -634.698315186103 -0.040918019398 -634.701078002188 -0.002762816085 -634.701199934321 -0.000121932134 -634.701222435915 -0.000022501593 -634.701224726351 -0.000002290436 -634.701345815955 -0.000121089604 -634.701345857012 -0.000000041056 -634.701345984835 -0.000000127824 -634.701346064557 -0.000000079722 -634.701346087637 -0.000000023080 -634.701346088040 -0.000000000403 -634.701346088084 -0.000000000045 -634.701346088090 -0.000000000005 -634.701346088 18 6.319763879417e+02 -3.229962991876e+03 1.086601571368e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 939524096 MDV= 794552997 LenX= 794552997 LenY= 794518700 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.06541064e-01 1.28884329e+00 -5.33893969e-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 8 7 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 -0.002109981 -0.058885399 0.034042972 -0.009185667 -0.008619086 0.004883712 -0.002631875 -0.002834844 0.001529807 -0.000920723 -0.000091086 -0.000959329 0.005200955 -0.010595867 -0.000201497 -0.002328565 0.005868751 -0.000910624 -0.001600795 0.049177884 -0.031259364 -0.022789059 0.002908366 -0.001542118 -0.011611179 -0.006795304 0.001866892 0.022113513 -0.006734009 0.007279248 -0.002767806 0.007300621 -0.001484433 0.002327505 -0.006350255 0.002322131 -0.000677817 0.010688442 0.000195613 0.008079558 -0.006874937 -0.002144786 0.010637889 0.003945257 -0.001260810 0.001697980 -0.000514406 -0.001214128 -0.001770591 0.000295869 -0.002040773 -0.000233870 -0.001388075 -0.000210890 0.001896662 0.001625902 -0.000148019 -0.001264590 0.001440262 0.002543856 0.005544314 0.009927804 -0.004617072 0.003877030 0.001362600 0.005107592 -0.002401997 0.005689095 -0.002699958 -0.004664922 -0.004346148 0.001321653 0.004754201 0.006850725 -0.004221519 0.002660688 0.005758451 -0.003584619 -0.005361231 -0.000549196 -0.003952149 -0.003908316 0.002037791 0.001731855 -0.001416466 -0.004237380 -0.000041120 0.000781423 0.004618965 0.000660836 0.003593106 -0.002579494 -0.000840472 0.004480624 0.001898701 -0.000152486 0.058885399 0.010604102 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -634.713034126691 -634.713398394324 -0.000364267633 -634.713396981756 0.000001412569 -634.713399196146 -0.000002214390 -634.713428548909 -0.000029352764 -634.713428554368 -0.000000005459 -634.713428691274 -0.000000136907 -634.713428729503 -0.000000038229 -634.713428752551 -0.000000023048 -634.713428754408 -0.000000001856 -634.713428754437 -0.000000000029 -634.713428754453 -0.000000000016 -634.713428754 12 6.313714982582e+02 -3.218987835544e+03 1.081477455311e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 939524096 MDV= 794552997 LenX= 794552997 LenY= 794518700 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= 17020 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.719412 -14.021728 -9.992985 -9.927605 -9.924909 -9.916106 -9.915186 -9.914845 -9.914369 -9.913469 -9.912866 -9.911361 -9.895195 -9.891686 -9.883307 -0.932002 -0.835528 -0.786751 -0.729289 -0.715076 -0.682966 -0.677027 -0.651665 -0.594648 -0.566872 -0.553004 -0.539640 -0.512123 -0.508814 -0.469201 -0.458855 -0.431991 -0.413725 -0.409195 -0.398519 -0.388703 -0.381713 -0.379949 -0.366495 -0.356046 -0.349763 -0.339356 -0.333269 -0.325024 -0.319201 -0.311258 -0.302252 -0.299975 -0.284827 -0.283060 -0.269450 -0.234328 -0.208762 -0.206430 -0.195462 -0.089672 -0.044527 -0.014160 0.043871 0.049160 0.086760 0.088272 0.100886 0.102881 0.104524 0.120362 0.126200 0.127170 0.133508 0.134759 0.143678 0.150616 0.155759 0.163737 0.173559 0.177967 0.186372 0.191837 0.199740 0.202168 0.214930 0.216862 0.222181 0.232280 0.248869 0.253498 0.260808 0.265528 0.268490 0.273336 0.279225 0.285511 0.293890 0.297090 0.312611 0.318513 0.320236 0.332811 0.334888 0.344370 0.350106 0.352759 0.362823 0.365567 0.371800 0.384790 0.385674 0.394861 0.403525 0.417156 0.420271 0.422919 0.428304 0.430974 0.442039 0.457974 0.471016 0.477305 0.482017 0.495217 0.501798 0.519467 0.539318 0.553876 0.584995 0.597973 0.608225 0.631366 0.657377 0.669753 0.693015 0.703790 0.723606 0.731885 0.791030 0.817080 0.832500 0.859817 0.876900 0.884641 0.898356 0.914526 0.928259 0.944978 0.959892 0.980123 0.991490 0.996819 1.024957 1.031605 1.053404 1.067327 1.087809 1.110600 1.121783 1.125888 1.139286 1.176427 1.192677 1.203220 1.238464 1.254771 1.285974 1.330006 1.373784 1.414954 1.469162 1.496584 1.709728 22.272152 22.453472 22.491427 22.511940 22.546538 22.586935 22.595393 22.641369 22.650257 22.661223 22.682071 22.746122 22.773474 31.500484 41.573315 29.117927 22.045766 15.957990 15.958797 15.955022 15.954034 15.955969 15.955523 15.954994 15.955630 15.954957 15.953970 15.959153 15.958017 15.957761 2.429008 2.106359 1.492416 1.559436 1.414487 1.600535 1.600401 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2.795765 2.651984 2.391409 2.932724 2.685432 2.996410 2.838308 2.985759 2.814676 2.897569 3.047752 2.894517 2.935437 2.954818 2.987791 2.766950 2.925859 2.721380 2.631985 2.566355 2.671125 2.692194 2.694613 2.669103 2.601765 2.666763 2.690819 2.762073 2.814073 2.691015 2.738821 2.891258 2.889710 2.986043 3.314793 5.140060 57.411594 57.406819 57.415042 57.406199 57.405532 57.404192 57.398025 57.388947 57.392429 57.371980 57.396587 57.396093 57.380330 80.073705 105.844886 6.313714982582D+02 PT2840.300S Sun Feb 4 16:22:33 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O N 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 -0.251258 -0.399091 -0.346684 -0.345125 -0.382516 -0.697270 0.242758 -0.381021 0.405366 -0.234164 -0.395642 -0.396092 -0.234453 -0.226826 -0.238895 0.215299 0.197934 0.200684 0.179619 0.204335 0.256741 0.215852 0.219222 0.215381 0.283878 0.232738 0.265823 0.248214 0.248027 0.230754 0.232275 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13251 0.85922 0.97140 0.85738 1.29792 1.02987 1.05108 0.46340 0.26516 0.35948 1.15918 0.83113 0.82469 0.71673 0.96594 1.01881 1.11753 0.13081 0.23355 0.39051 1.17432 0.81425 0.72747 0.60471 0.89988 0.86393 0.88910 0.13777 0.07175 0.14908 1.17431 0.81432 0.72543 0.59933 0.89678 0.86613 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0.50777 0.23451 0.51039 0.27432 0.51123 0.27391 0.51051 0.27977 0.49893 0.20943 0.51637 0.28025 0.50798 0.22625 0.51785 0.25937 0.51511 0.24745 0.51593 0.25713 0.51576 0.25422 0.51554 0.25304 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O N 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 -0.287416 -0.388880 -0.332261 -0.352276 -0.395915 -0.685473 0.240433 -0.380212 0.471975 -0.238638 -0.372447 -0.386612 -0.235261 -0.234412 -0.236618 0.222897 0.193876 0.189318 0.195575 0.205378 0.257722 0.215295 0.214854 0.209717 0.291634 0.203377 0.265769 0.222783 0.237441 0.226939 0.230014 0.231424 0.00000 8.06326264e-02 1.34617353e+00 -6.54785256e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2049 3.4216 -1.6643 3.8104 -71.7208 -93.5392 -90.6826 -3.3298 6.1031 -4.3311 13.5934 -8.2250 -5.3684 -3.3298 6.1031 -4.3311 71.3724 3.1949 7.0104 33.7704 1.5870 3.8527 4.0464 -3.3965 -4.3630 -17.4693 -6947.9391 -823.6832 -351.2818 184.2530 155.5769 63.9663 -15.8676 39.1758 -10.5760 -1364.3203 -1353.5271 -187.4436 -67.5975 11.7878 16.3183 0 -634.7134288 7.425E-9 3.937E-6 10.1063745,-6.1150925,-3.991282,-2.4756498,4.5375174,-3.2201023 C01 [X(C13H17N1O1)] 0.0806326 1.3461735 -0.6547853 @ 0.000001559 0.000007732 -0.000005549 -0.000005144 0.000001263 0.000007361 0.000003554 -0.000008203 -0.000006125 -0.000000832 0.000007656 0.000000568 -0.000002104 0.000009419 -0.000007014 0.000004172 -0.000004952 -0.000002412 -0.000003808 -0.000009141 0.000002963 -0.000000151 0.000003180 0.000000774 0.000015678 -0.000005225 -0.000000403 -0.000007902 -0.000006926 -0.000001824 -0.000000576 0.000008630 -0.000000019 -0.000003948 -0.000000012 0.000002222 0.000001987 0.000001357 0.000000626 -0.000000481 -0.000001469 0.000000213 -0.000003347 0.000004201 0.000000820 -0.000002484 -0.000002731 0.000002122 -0.000003286 0.000001794 -0.000002485 -0.000000756 0.000000059 -0.000002646 0.000002792 -0.000008953 0.000005025 0.000002586 0.000001227 -0.000000876 0.000003039 0.000000307 0.000001457 -0.000001879 -0.000001532 0.000001278 -0.000001386 0.000000239 0.000000598 -0.000002059 0.000000325 0.000000024 0.000002446 -0.000003867 -0.000007117 0.000001496 0.000000677 0.000001532 -0.000000041 0.000002632 0.000000430 -0.000001045 -0.000001441 0.000001989 -0.000000839 0.000001665 0.000000693 0.000000466 0.000001210 0.000002056 0.000001675 0.000000114 0.000000698 0.000000621 0.000000765 0.000003022 186.14519999999993 AuxInfo=1/0/N:6,4,3,15,13,14,11,12,10,8,5,9,7,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.1/rA:32O1NCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s1s2;s7;;s8s9;s9;s9;s11;s12;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s6;s2;s8;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000239582 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.14519999999993 0 1 AuxInfo=1/0/N:6,4,3,15,13,14,11,12,10,8,5,9,7,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.1/rA:32O1NCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s1s2;s7;;s8s9;s9;s9;s11;s12;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s6;s2;s8;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14685.inp" -scrdir="/scratch/" chk=000239582-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 000239582 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 14 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 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 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 2 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 (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| 0.000054 0.000010 0.017701 0.005216 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.228989e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 871.4254301634 184 428 184 55 55 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.14519999999993 AuxInfo=1/0/N:6,4,3,15,13,14,11,12,10,8,5,9,7,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.1/rA:32O1NCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s1s2;s7;;s8s9;s9;s9;s11;s12;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s6;s2;s8;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332568 0.000000 3.682828 2.527946 0.000000 4.814502 3.123473 1.545386 0.000000 2.853239 1.471954 1.548335 2.594825 0.000000 5.941188 4.553277 2.570849 1.544155 3.966405 0.000000 1.274344 1.392915 3.447969 4.240831 2.506932 5.511719 0.000000 2.439469 2.428048 4.679786 5.144232 3.820324 6.381044 1.492256 0.000000 4.355698 4.975388 7.125690 7.531079 6.344457 8.625128 3.889789 2.547544 0.000000 2.889159 3.689067 5.790976 6.362334 4.977801 7.499140 2.480866 1.366022 1.470418 0.000000 5.332676 5.381151 7.599844 7.740817 6.837885 8.842612 4.581539 3.093664 1.426069 2.549842 0.000000 5.125733 6.174057 8.212811 8.737095 7.458222 9.764482 4.953113 3.789683 1.424725 2.488459 2.445218 0.000000 6.684027 6.781318 8.979702 9.055780 8.241787 10.105876 5.982955 4.498570 2.464186 3.831059 1.408081 2.818897 0.000000 6.523971 7.430056 9.507668 9.924399 8.766985 10.925006 6.276071 5.007169 2.469370 3.795318 2.826735 1.410615 2.446426 0.000000 7.201001 7.696040 9.854240 10.071722 9.117095 11.084519 6.715752 5.298050 2.854457 4.323937 2.451189 2.446255 1.417130 1.413875 0.000000 3.310614 2.776424 1.107167 2.186229 2.173201 2.818577 3.279940 4.477884 6.748627 5.415978 7.344459 7.725133 8.702124 9.029273 9.469229 0.000000 4.359415 3.452283 1.109420 2.179456 2.164581 2.791603 4.335935 5.666777 8.114930 6.735850 8.648924 9.152710 10.038368 10.479041 10.883120 1.779008 0.000000 5.403414 3.447579 2.180991 1.110221 2.813224 2.182145 4.745582 5.626841 8.074344 6.927204 8.183229 9.344279 9.491456 10.512459 10.583589 3.099292 2.539495 0.000000 4.622599 2.808787 2.180922 1.109198 2.846287 2.176277 3.836634 4.461460 6.729441 5.681905 6.821835 7.977730 8.095647 9.094560 9.151704 2.530240 3.094978 1.780657 0.000000 3.770251 2.107112 2.189514 2.842563 1.107950 4.266327 3.311007 4.476759 7.006079 5.704662 7.366084 8.182351 8.749608 9.450701 9.707358 3.093737 2.516857 2.608199 3.199065 0.000000 2.413919 2.073863 2.182511 3.535376 1.103873 4.749881 2.563927 4.025166 6.419880 4.980469 7.109353 7.387766 8.513992 8.751447 9.255208 2.496553 2.467122 3.810534 3.851528 1.794444 0.000000 5.766524 4.738127 2.831800 2.196564 4.290016 1.106061 5.454438 6.277740 8.357816 7.257770 8.661257 9.400451 9.895223 10.551613 10.780778 2.628390 3.144318 3.107557 2.540446 4.829388 4.946327 0.000000 6.801249 5.216883 3.535734 2.204640 4.791538 1.105482 6.228716 6.927420 9.087340 8.073985 9.145709 10.277267 10.342612 11.358822 11.393426 3.831598 3.811646 2.532415 2.522794 4.966505 5.676565 1.787536 0.000000 6.419570 5.150371 2.838515 2.197936 4.275969 1.106306 6.136977 7.161458 9.482872 8.278081 9.776998 10.594034 11.073469 11.804431 12.028022 3.187563 2.605430 2.545520 3.103966 4.466367 4.923596 1.785332 1.787413 0.000000 3.233923 1.020849 3.005308 3.095871 2.158955 4.559438 2.088019 2.550594 5.000464 3.913581 5.128872 6.318877 6.484860 7.465483 7.541707 3.380424 3.979689 3.260135 2.539987 2.433032 2.979931 4.851784 5.023968 5.270885 0.000000 3.389073 2.604184 4.895055 5.044755 4.075934 6.310268 2.230244 1.098878 2.852240 2.155824 2.856480 4.249334 4.227105 5.273541 5.269620 4.850630 5.935898 5.406294 4.224298 4.550740 4.525422 6.314603 6.698811 7.166549 2.274557 0.000000 2.489101 3.981233 5.841679 6.640105 5.056021 7.718252 2.609105 2.089517 2.198389 1.100418 3.505788 2.660787 4.662483 4.069958 4.894100 5.353467 6.683353 7.271141 6.097160 5.875805 4.832416 7.402243 8.408686 8.405508 4.449854 3.090601 0.000000 5.235754 4.817259 7.041622 7.029973 6.288875 8.167340 4.275459 2.818158 2.189280 2.794841 1.095839 3.443746 2.166528 3.922503 3.438726 6.908654 8.108172 7.384698 6.077694 6.717856 6.702978 8.087811 8.396718 9.117470 4.392874 2.213197 3.877208 0.000000 4.835849 6.270913 8.159502 8.853565 7.422882 9.846683 4.942005 4.043902 2.178567 2.678537 3.438518 1.096839 3.915734 2.176204 3.439735 7.595619 9.022864 9.512570 8.195476 8.214095 7.202280 9.429118 10.456956 10.603725 6.585403 4.733572 2.379066 4.351149 0.000000 7.491236 7.302912 9.489464 9.407531 8.774787 10.443076 6.668001 5.177821 3.454439 4.718520 2.172232 3.914730 1.095834 3.439245 2.180126 9.287445 10.567175 9.770074 8.400411 9.196504 9.150796 10.291747 10.572888 11.443411 6.867858 4.699335 5.632623 2.489466 5.011568 0.000000 7.231241 8.345094 10.358246 10.848931 9.632140 11.813634 7.126175 5.945875 3.458269 4.662979 3.922246 2.175033 3.441345 1.095517 2.179918 9.821777 11.296783 11.473671 10.049620 10.351499 9.535561 11.387048 12.282844 12.670703 8.450284 6.301334 4.742354 5.018020 2.503666 4.347214 0.000000 8.294907 8.762239 10.918056 11.086561 10.192725 12.073852 7.805618 6.377563 3.950039 5.419457 3.442940 3.440504 2.183676 2.181991 1.095585 10.531941 11.955904 11.588077 10.140249 10.764409 10.345992 11.761583 12.338486 13.038161 8.568597 6.294408 5.968643 4.340255 4.346541 2.512204 2.515308 0.000000 C13H17NO 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 0 186.14519999999993 AuxInfo=1/0/N:6,4,3,15,13,14,11,12,10,8,5,9,7,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.1/rA:32O1NCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s1s2;s7;;s8s9;s9;s9;s11;s12;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s6;s2;s8;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4588238 0.1789703 0.1684662 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= 7750 NPrTT= 39147 LenC2= 6606 LenP2D= 21374. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 9.99D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 178 178 178 178 178 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -634.390963508341 -634.321471822761 0.069491685580 -634.551911002476 -0.230439179715 -634.625054927143 -0.073143924668 -634.707943067913 -0.082888140770 -634.712466764823 -0.004523696910 -634.713315307144 -0.000848542321 -634.713408850971 -0.000093543827 -634.713422043854 -0.000013192884 -634.713430813588 -0.000008769733 -634.713430024132 0.000000789455 -634.713431105868 -0.000001081736 -634.713431096071 0.000000009797 -634.713431109688 -0.000000013617 -634.713431110953 -0.000000001265 -634.713431111054 -0.000000000101 -634.713431111074 -0.000000000020 -634.713431111 17 6.313714692910e+02 -3.218987728986e+03 1.081477398420e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137128. IVT= 122698 IEndB= 122698 NGot= 939524096 MDV= 794552689 LenX= 794552689 LenY= 794518392 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= 17020 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148023881. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 7.17D-15 1.01D-09 XBig12= 6.68D+02 2.21D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.17D-15 1.01D-09 XBig12= 1.27D+02 2.01D+00. 96 vectors produced by pass 2 Test12= 7.17D-15 1.01D-09 XBig12= 4.15D-01 7.08D-02. 96 vectors produced by pass 3 Test12= 7.17D-15 1.01D-09 XBig12= 1.41D-04 1.05D-03. 52 vectors produced by pass 4 Test12= 7.17D-15 1.01D-09 XBig12= 2.47D-08 2.17D-05. 4 vectors produced by pass 5 Test12= 7.17D-15 1.01D-09 XBig12= 2.37D-12 1.95D-07. 2 vectors produced by pass 6 Test12= 7.17D-15 1.01D-09 XBig12= 1.07D-15 3.14D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 442 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.526 13.655 134.215 20.417 -21.549 100.514 456.805 23.811 260.368 61.378 -73.177 180.052 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1386.400S Sun Feb 4 16:28:28 2018 -18.71941 -14.02173 -9.99298 -9.92760 -9.92491 -9.91610 -9.91519 -9.91485 -9.91437 -9.91347 -9.91287 -9.91136 -9.89519 -9.89169 -9.88331 -0.93200 -0.83553 -0.78675 -0.72929 -0.71508 -0.68297 -0.67703 -0.65166 -0.59465 -0.56687 -0.55300 -0.53964 -0.51212 -0.50881 -0.46920 -0.45886 -0.43199 -0.41373 -0.40920 -0.39852 -0.38870 -0.38171 -0.37995 -0.36650 -0.35605 -0.34976 -0.33936 -0.33327 -0.32502 -0.31920 -0.31126 -0.30225 -0.29998 -0.28483 -0.28306 -0.26945 -0.23433 -0.20876 -0.20643 -0.19546 -0.08967 -0.04453 -0.01416 0.04387 0.04916 0.08676 0.08827 0.10089 0.10288 0.10452 0.12036 0.12620 0.12717 0.13351 0.13476 0.14368 0.15062 0.15576 0.16374 0.17356 0.17797 0.18637 0.19184 0.19974 0.20217 0.21493 0.21686 0.22218 0.23228 0.24887 0.25350 0.26079 0.26553 0.26849 0.27334 0.27923 0.28550 0.29389 0.29709 0.31261 0.31850 0.32024 0.33280 0.33489 0.34437 0.35011 0.35276 0.36281 0.36557 0.37180 0.38479 0.38568 0.39485 0.40352 0.41715 0.42026 0.42292 0.42831 0.43098 0.44204 0.45798 0.47102 0.47731 0.48202 0.49522 0.50180 0.51947 0.53931 0.55388 0.58500 0.59798 0.60822 0.63137 0.65737 0.66976 0.69302 0.70379 0.72362 0.73189 0.79103 0.81709 0.83250 0.85982 0.87690 0.88464 0.89836 0.91453 0.92825 0.94498 0.95989 0.98012 0.99149 0.99682 1.02495 1.03160 1.05340 1.06733 1.08781 1.11060 1.12178 1.12589 1.13928 1.17643 1.19268 1.20322 1.23847 1.25478 1.28597 1.33001 1.37379 1.41496 1.46916 1.49659 1.70972 22.27215 22.45347 22.49143 22.51194 22.54654 22.58693 22.59539 22.64137 22.65026 22.66122 22.68207 22.74612 22.77347 31.50049 41.57332 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O N 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 -0.287422 -0.388892 -0.332174 -0.352300 -0.395967 -0.685473 0.240456 -0.380193 0.471973 -0.238639 -0.372463 -0.386602 -0.235247 -0.234401 -0.236620 0.222877 0.193865 0.189320 0.195574 0.205383 0.257727 0.215296 0.214854 0.209718 0.291632 0.203366 0.265760 0.222788 0.237434 0.226933 0.230012 0.231427 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 O N C C C C C C C C C C C C C -0.287422 -0.097260 0.084569 0.032594 0.067143 -0.045605 0.240456 -0.176827 0.471973 0.027120 -0.149676 -0.149167 -0.008314 -0.004390 -0.005193 0.00000 5.79829903e-02 1.35463307e+00 -6.39557141e-01 2.71525673e+02 1.36549835e+01 1.34215389e+02 2.04169644e+01 -2.15489885e+01 1.00513946e+02 -3.1673 -0.0005 -0.0003 0.0003 2.8103 7.6592 12.8794 31.5664 36.1484 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 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