Gaussian 09 GINC-KIMIK2028 CBGUSER 000299214 EM64L-G09RevD.01 20-Apr-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:6,7,15,12,13,9,10,11,5,14,8,4,3,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,10.2,11.3,14.1/rA:32ON1CCCCCC3CC3C3C3C3C2C3HHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s3;s4;s5;s8;s8;s10;s11;s2s9;s12s13;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s1;s10;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15640.inp" -scrdir="/scratch/" chk=000299214.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 000299214 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 1 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 15 4 27 14 4 5 6 7 8 16 9 17 18 19 20 21 22 23 24 10 11 14 25 26 12 28 13 29 15 30 15 31 32 1.4451 0.9805 1.1555 1.5676 1.5534 1.5337 1.5356 1.5122 1.1165 1.5353 1.1091 1.111 1.0936 1.0989 1.0962 1.0938 1.0978 1.098 1.402 1.4029 1.4537 1.1167 1.1164 1.3973 1.0923 1.3975 1.0877 1.3984 1.0887 1.3987 1.0885 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 4 5 5 6 1 1 1 3 3 8 3 3 3 9 9 17 3 3 3 19 19 20 3 3 3 22 22 23 4 4 10 5 5 5 14 14 25 8 8 12 8 8 13 10 10 15 11 11 15 12 12 13 1 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 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 27 5 6 7 6 7 7 3 8 16 8 16 16 9 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 10 11 11 14 25 26 25 26 26 12 28 28 13 29 29 15 30 30 15 31 31 13 32 32 110.2869 108.9472 109.6716 109.6908 110.5983 108.0488 109.8562 110.1601 104.8855 106.8266 114.1557 110.0294 110.4292 114.1301 109.0138 109.0249 109.3295 109.8121 105.141 112.7056 111.1775 111.2105 107.1572 107.6302 106.662 112.1765 111.2974 111.1985 108.2026 107.2056 106.4937 120.4468 119.7466 119.7994 111.0627 110.7107 110.2119 109.6485 109.4895 105.5687 120.0437 119.2392 120.7075 119.9101 120.4298 119.6597 120.1389 119.8371 120.0236 120.2308 119.8311 119.9374 119.8696 120.0787 120.0507 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A56 A57 2 2 14 14 9 9 18 18 -1 -2 180.0804 estimate D2E/DX2|estimate D2E/DX2 179.9969 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 27 27 27 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 1 1 3 3 16 16 3 3 3 17 17 17 18 18 18 4 4 11 11 4 4 10 10 8 8 28 28 8 8 29 29 10 10 30 30 11 11 31 31 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 4 4 4 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 3 8 16 1 8 16 1 8 16 1 8 16 9 17 18 9 17 18 9 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 10 11 10 11 10 11 14 25 26 14 25 26 14 25 26 12 28 12 28 13 29 13 29 15 30 15 30 15 31 15 31 13 32 13 32 12 32 12 32 -51.7981 -175.0726 67.6877 60.0558 177.7385 -57.4644 -178.7628 -61.0802 63.7169 -58.0289 59.6538 -175.5491 64.1729 -173.2805 -59.0095 -56.4408 66.1059 -179.6231 -176.7131 -54.1664 60.1045 -53.4963 66.838 -174.4643 66.6846 -172.9811 -54.2834 -174.13 -53.7957 64.902 173.9659 52.5695 -65.9873 55.3245 -66.0719 175.3713 -65.4119 173.1916 54.6348 28.268 -150.7475 -92.399 88.5855 143.0168 -35.9988 -173.8065 -51.7454 64.6754 63.8194 -174.1195 -57.6987 -51.0519 71.0092 -172.57 -179.7764 -0.9006 -0.7614 178.1144 -179.9721 0.2866 1.006 -178.7353 0.0187 179.8094 -178.8403 0.9503 -0.5105 179.7992 179.2328 -0.4575 0.4796 -179.8696 -179.3106 0.3401 -0.233 -179.8839 179.4569 -0.1939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 177 192 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= 7194 LenP2D= 24322. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 9.46D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00227 0.00299 0.00321 0.00469 0.00592 0.00766 0.01525 0.02070 0.02096 0.02105 0.02110 0.02112 0.02115 0.02117 0.02124 0.03372 0.04617 0.04663 0.04817 0.04954 0.05095 0.05381 0.05488 0.05540 0.05586 0.05632 0.05907 0.06073 0.06333 0.08067 0.08382 0.08849 0.12513 0.14272 0.15261 0.15768 0.15914 0.15996 0.15998 0.15998 0.15999 0.16000 0.16002 0.16025 0.16053 0.16073 0.16081 0.16328 0.17051 0.18627 0.21989 0.22002 0.22506 0.22936 0.23336 0.23810 0.25928 0.26832 0.29001 0.29121 0.29411 0.30199 0.31723 0.31943 0.32151 0.32503 0.32792 0.33058 0.33938 0.33949 0.34004 0.34177 0.34397 0.34559 0.34723 0.34970 0.35007 0.35080 0.35356 0.37546 0.40564 0.41676 0.41814 0.45405 0.45878 0.45893 0.49445 0.51266 1.21255 RFO step: Lambda=-3.93244829D-07. 1 2 3 0.00193712 0.00000276 0.00000000 0.00000190 0.00000010 0.00000010 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 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2.79050 1.87014 2.25554 2.99208 2.95747 2.93003 2.92881 2.88199 2.10382 2.94451 2.09041 2.09331 2.09236 2.08455 2.09033 2.09032 2.08805 2.08534 2.67863 2.67861 2.78307 2.09248 2.08966 2.66872 2.06672 2.67083 2.07366 2.67345 2.07111 2.67175 2.07088 2.07094 1.91198 1.91869 1.91665 1.92962 1.91700 1.87063 1.91075 1.93937 1.85448 1.91430 2.00057 1.87197 1.88180 2.01772 1.88093 1.92131 1.88356 1.90849 1.84324 1.96539 1.93372 1.92218 1.87442 1.88215 1.88310 1.92743 1.93415 1.93923 1.89153 1.88499 1.88483 2.10929 2.09943 2.07442 1.95409 1.94817 1.92197 1.88486 1.89058 1.86077 2.10248 2.07475 2.10553 2.10778 2.09068 2.08466 2.10093 2.08899 2.09324 2.09507 2.09149 2.09656 2.08544 2.09949 2.09818 3.12808 3.13540 -1.09780 2.99849 0.96895 0.96017 3.06276 -1.13194 3.07121 -1.10938 0.97910 -1.10170 1.00089 3.08937 1.01481 3.12299 -1.15812 -1.09602 1.01216 3.01424 3.11281 -1.06220 0.93987 -0.94921 1.15048 -3.05066 1.16286 -3.02064 -0.93860 -3.07082 -0.97113 1.11091 3.03802 0.94179 -1.15381 0.94701 -1.14922 3.03836 -1.13138 3.05557 0.95997 0.54478 -2.58647 -1.60414 1.54780 2.59605 -0.53519 3.12393 -1.04379 1.01944 1.01718 3.13265 -1.08731 -0.97969 1.13578 -3.08417 3.13371 -0.03878 -0.01808 3.09262 -3.12840 0.02544 0.02333 -3.10601 0.00069 3.13499 -3.10946 0.02484 -0.01114 -3.13998 3.11825 -0.01059 0.01176 3.13952 -3.12252 0.00523 -0.00657 -3.13433 3.12223 -0.00553 -0.00018 0.00004 -0.00021 -0.00008 -0.00006 0.00003 0.00000 -0.00007 0.00005 0.00003 0.00004 -0.00006 -0.00005 -0.00003 -0.00004 -0.00005 -0.00004 -0.00006 -0.00008 -0.00011 0.00002 0.00001 0.00000 -0.00011 0.00000 -0.00011 -0.00003 -0.00011 -0.00003 -0.00010 -0.00003 -0.00004 0.00003 0.00005 -0.00006 0.00002 0.00001 -0.00004 0.00002 0.00001 0.00004 0.00000 -0.00007 0.00001 0.00000 -0.00008 0.00002 0.00004 0.00001 0.00003 -0.00002 -0.00005 0.00000 0.00004 0.00002 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00003 -0.00002 -0.00002 0.00000 -0.00002 0.00003 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00003 -0.00003 0.00003 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00003 0.00005 0.00004 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00019 0.00007 -0.00005 0.00002 -0.00024 -0.00006 -0.00015 -0.00009 0.00004 -0.00003 0.00008 -0.00011 -0.00010 -0.00005 -0.00005 -0.00007 -0.00009 -0.00011 -0.00016 -0.00018 -0.00008 0.00007 0.00002 -0.00018 0.00000 -0.00021 -0.00005 -0.00020 -0.00006 -0.00017 -0.00007 -0.00008 -0.00012 0.00017 -0.00011 0.00019 -0.00002 -0.00023 -0.00001 -0.00014 0.00023 -0.00002 0.00010 -0.00001 -0.00017 -0.00027 -0.00017 0.00024 -0.00014 0.00041 -0.00008 -0.00017 0.00015 0.00002 0.00004 -0.00003 -0.00001 -0.00003 -0.00010 -0.00007 0.00000 0.00005 0.00016 0.00001 -0.00003 0.00001 0.00001 -0.00004 0.00006 0.00005 -0.00022 0.00014 -0.00001 -0.00001 0.00002 -0.00003 0.00005 -0.00002 0.00000 -0.00002 0.00003 0.00002 -0.00004 0.00001 0.00000 0.00000 0.00000 -0.00007 -0.00009 -0.00263 -0.00283 -0.00274 -0.00006 0.00021 0.00005 -0.00005 0.00022 0.00006 -0.00001 0.00026 0.00010 0.00120 0.00072 0.00066 0.00124 0.00076 0.00070 0.00140 0.00091 0.00085 0.00096 0.00100 0.00110 0.00109 0.00113 0.00122 0.00079 0.00083 0.00093 0.00079 0.00087 0.00078 0.00061 0.00069 0.00060 0.00077 0.00085 0.00077 -0.00137 -0.00101 -0.00143 -0.00107 -0.00136 -0.00100 0.00108 0.00112 0.00131 0.00158 0.00163 0.00182 0.00154 0.00158 0.00177 0.00003 0.00019 -0.00032 -0.00017 -0.00010 0.00015 0.00026 0.00050 0.00015 0.00021 -0.00001 0.00005 -0.00001 0.00005 -0.00026 -0.00020 0.00010 -0.00007 0.00003 -0.00013 -0.00017 0.00000 -0.00023 -0.00006 -0.00027 0.00001 -0.00010 -0.00030 -0.00001 0.00019 0.00015 -0.00009 0.00011 0.00010 0.00008 -0.00012 -0.00005 -0.00005 -0.00003 -0.00007 -0.00003 -0.00006 -0.00002 -0.00002 0.00012 -0.00003 -0.00003 -0.00001 0.00001 -0.00003 -0.00004 -0.00005 -0.00003 -0.00003 -0.00002 -0.00003 0.00026 0.00027 -0.00024 -0.00037 0.00015 0.00017 0.00003 -0.00013 0.00014 0.00030 -0.00051 0.00013 0.00011 -0.00001 0.00007 0.00009 -0.00011 -0.00002 -0.00002 -0.00014 -0.00012 0.00026 0.00002 0.00002 -0.00003 -0.00010 -0.00004 0.00012 -0.00004 0.00005 0.00001 -0.00012 0.00011 0.00002 0.00015 0.00001 -0.00024 0.00003 -0.00006 0.00011 0.00001 -0.00011 0.00010 -0.00004 0.00006 -0.00002 -0.00001 -0.00002 0.00004 0.00004 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00022 0.00013 -0.00198 -0.00135 -0.00171 -0.00004 -0.00032 -0.00041 0.00017 -0.00012 -0.00020 -0.00020 -0.00048 -0.00056 0.00099 0.00089 0.00096 0.00101 0.00092 0.00098 0.00080 0.00070 0.00077 0.00017 0.00001 0.00005 0.00045 0.00029 0.00033 0.00076 0.00060 0.00065 0.00127 0.00140 0.00134 0.00104 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-0.00012 0.00012 -0.00006 0.00011 -0.00005 -0.00002 -0.00005 0.00006 0.00006 -0.00006 0.00000 -0.00001 0.00003 -0.00002 -0.00030 0.00004 -0.00461 -0.00418 -0.00445 -0.00011 -0.00012 -0.00036 0.00011 0.00010 -0.00014 -0.00021 -0.00022 -0.00046 0.00219 0.00161 0.00161 0.00226 0.00167 0.00168 0.00219 0.00161 0.00161 0.00112 0.00100 0.00115 0.00153 0.00141 0.00156 0.00156 0.00144 0.00158 0.00205 0.00227 0.00212 0.00165 0.00187 0.00172 0.00152 0.00174 0.00159 -0.00181 -0.00229 -0.00147 -0.00196 -0.00132 -0.00181 0.00177 0.00197 0.00215 0.00227 0.00247 0.00265 0.00232 0.00252 0.00270 -0.00020 -0.00008 0.00028 0.00040 0.00023 0.00056 -0.00025 0.00008 -0.00015 0.00003 -0.00027 -0.00009 0.00008 0.00009 -0.00024 -0.00024 -0.00002 0.00018 -0.00020 0.00001 0.00005 -0.00015 0.00005 -0.00015 2.79004 1.87021 2.25539 2.99180 2.95722 2.93015 2.92881 2.88181 2.10397 2.94458 2.09056 2.09307 2.09221 2.08445 2.09025 2.09019 2.08794 2.08517 2.67844 2.67841 2.78311 2.09252 2.08966 2.66852 2.06673 2.67059 2.07357 2.67320 2.07102 2.67156 2.07079 2.07083 1.91213 1.91914 1.91630 1.92944 1.91713 1.87058 1.91077 1.93910 1.85485 1.91458 2.00016 1.87209 1.88175 2.01744 1.88083 1.92164 1.88331 1.90887 1.84315 1.96508 1.93375 1.92246 1.87448 1.88214 1.88306 1.92730 1.93401 1.93929 1.89149 1.88509 1.88500 2.10918 2.09951 2.07445 1.95425 1.94815 1.92178 1.88493 1.89029 1.86102 2.10249 2.07463 2.10565 2.10772 2.09079 2.08461 2.10092 2.08894 2.09331 2.09513 2.09143 2.09656 2.08543 2.09951 2.09816 3.12779 3.13544 -1.10241 2.99431 0.96450 0.96007 3.06264 -1.13230 3.07133 -1.10928 0.97896 -1.10190 1.00068 3.08892 1.01700 3.12460 -1.15651 -1.09376 1.01383 3.01591 3.11500 -1.06059 0.94149 -0.94808 1.15149 -3.04952 1.16439 -3.01923 -0.93704 -3.06926 -0.96969 1.11249 3.04008 0.94406 -1.15168 0.94866 -1.14735 3.04008 -1.12987 3.05731 0.96156 0.54297 -2.58876 -1.60561 1.54584 2.59473 -0.53700 3.12570 -1.04182 1.02159 1.01945 3.13512 -1.08466 -0.97737 1.13830 -3.08147 3.13351 -0.03886 -0.01780 3.09302 -3.12817 0.02600 0.02309 -3.10593 0.00054 3.13502 -3.10973 0.02475 -0.01105 -3.13989 3.11801 -0.01083 0.01174 3.13970 -3.12272 0.00524 -0.00652 -3.13448 3.12228 -0.00568 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000214 0.000038 0.008426 0.001937 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.973524e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 15 4 27 14 4 5 6 7 8 16 9 17 18 19 20 21 22 23 24 10 11 14 25 26 12 28 13 29 15 30 15 31 32 1.4767 0.9896 1.1936 1.5833 1.565 1.5505 1.5499 1.5251 1.1133 1.5582 1.1062 1.1077 1.1072 1.1031 1.1062 1.1062 1.105 1.1035 1.4175 1.4175 1.4727 1.1073 1.1058 1.4122 1.0937 1.4133 1.0973 1.4147 1.096 1.4138 1.0959 1.0959 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 4 4 4 4 5 5 6 1 1 1 3 3 8 3 3 3 9 9 17 3 3 3 19 19 20 3 3 3 22 22 23 4 4 10 5 5 5 14 14 25 8 8 12 8 8 13 10 10 15 11 11 15 12 12 13 1 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 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 27 5 6 7 6 7 7 3 8 16 8 16 16 9 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 10 11 11 14 25 26 25 26 26 12 28 28 13 29 29 15 30 30 15 31 31 13 32 32 109.5484 109.9331 109.8159 110.5591 109.836 107.1793 109.4779 111.1175 106.2538 109.6815 114.6241 107.256 107.8194 115.6068 107.7692 110.0829 107.9203 109.3483 105.6101 112.6086 110.7939 110.1327 107.3965 107.839 107.8938 110.4335 110.8185 111.1099 108.3766 108.0021 107.9929 120.8535 120.2884 118.8555 111.9612 111.622 110.1207 107.9944 108.322 106.6141 120.4635 118.8745 120.638 120.7671 119.7869 119.4424 120.3746 119.6902 119.9339 120.0388 119.8333 120.1238 119.4867 120.2918 120.2167 -DE/DX = 0.0|-DE/DX = 0.0001|-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|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A56 2 14 9 18 -1 179.226 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 27 27 27 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 1 1 3 3 16 16 3 3 3 17 17 17 18 18 18 4 4 11 11 4 4 10 10 8 8 28 28 8 8 29 29 10 10 30 30 11 11 31 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 4 4 4 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 3 8 16 1 8 16 1 8 16 1 8 16 9 17 18 9 17 18 9 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 10 11 10 11 10 11 14 25 26 14 25 26 14 25 26 12 28 12 28 13 29 13 29 15 30 15 30 15 31 15 31 13 32 13 32 12 32 12 -62.8996 171.8006 55.5167 55.0138 175.4833 -64.8555 175.9676 -63.5629 56.0983 -63.1226 57.3469 177.0081 58.1445 178.9344 -66.3553 -62.7972 57.9926 172.703 178.3506 -60.8595 53.8508 -54.3855 65.9178 -174.7901 66.6268 -173.07 -53.7778 -175.9448 -55.6416 63.6505 174.066 53.9607 -66.1084 54.2597 -65.8455 174.0854 -64.8235 175.0712 55.0022 31.2134 -148.1938 -91.9105 88.6822 148.7429 -30.6643 178.988 -59.8045 58.4098 58.2799 179.4874 -62.2983 -56.1318 65.0756 -176.7101 179.5486 -2.2216 -1.0358 177.194 -179.2442 1.4575 1.3368 -177.9615 0.0393 179.6217 -178.159 1.4233 -0.638 -179.9073 178.6627 -0.6066 0.674 179.881 -178.9073 0.2997 -0.3764 -179.584 178.8907 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 186.14519999999993 AuxInfo=1/0/N:6,7,15,12,13,9,10,11,5,14,8,4,3,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,10.2,11.3,14.1/rA:32ON1CCCCCC3CC3C3C3C3C2C3HHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s3;s4;s5;s8;s8;s10;s11;s2s9;s12s13;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s1;s10;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.463582 0.000000 2.471283 4.946312 0.000000 1.445085 5.426295 1.567633 0.000000 2.935004 3.471097 1.553369 2.540034 0.000000 3.809165 5.530164 1.533698 2.535429 2.538013 0.000000 2.919910 5.925278 1.535586 2.537263 2.499812 2.511999 0.000000 2.344711 6.923453 2.585398 1.512176 3.918414 3.060548 3.047814 0.000000 3.642877 2.609193 2.592283 3.096381 1.535276 3.033458 3.903571 4.510894 0.000000 2.676939 7.855363 3.443080 2.530010 4.750454 4.130602 3.298190 1.402006 5.597586 0.000000 3.613334 7.577024 3.400689 2.521909 4.747226 3.245045 4.065552 1.402914 5.043222 2.426673 0.000000 4.044861 9.208820 4.668979 3.813208 6.068879 5.079105 4.425321 2.424775 6.876341 1.397265 2.798816 0.000000 4.715870 8.972961 4.635827 3.807249 6.064979 4.388034 5.019231 2.424174 6.433552 2.796621 1.397549 2.420803 0.000000 4.563299 1.155483 3.863260 4.355284 2.464660 4.408398 4.962285 5.833945 1.453710 6.824264 6.447433 8.154872 7.842647 0.000000 4.891026 9.708066 5.159878 4.313508 6.629810 5.185980 5.170604 2.801353 7.234617 2.422846 2.424434 1.398442 1.398700 8.602596 0.000000 2.066140 5.030301 2.214264 1.116495 2.761392 2.815517 3.507554 2.170684 2.711341 3.376423 2.695493 4.539438 4.060056 3.958893 4.814220 0.000000 3.902284 3.584146 2.183068 3.501528 1.109143 2.822186 2.674530 4.745925 2.171303 5.493760 5.529092 6.761247 6.787931 2.750050 7.325823 3.806600 0.000000 2.554983 3.456642 2.184557 2.752480 1.110959 3.493887 2.724777 4.161905 2.178877 4.759395 5.212100 6.140764 6.496235 2.660036 6.892216 3.075100 1.762987 0.000000 4.114188 5.308299 2.200676 2.755524 2.869225 1.093587 3.484257 3.341650 2.777937 4.617144 3.228458 5.533278 4.441617 4.175922 5.461811 2.585697 3.303690 3.866172 0.000000 4.152814 6.611922 2.185725 2.843007 3.501149 1.098860 2.720508 2.785966 4.081625 3.731419 2.726737 4.432733 3.625861 5.482192 4.388035 3.269884 3.783961 4.341102 1.764204 0.000000 4.639639 5.516772 2.184102 3.502561 2.749211 1.096165 2.808883 4.093136 3.290892 5.045213 4.288235 5.968760 5.342428 4.480264 6.096139 3.793022 2.587282 3.775260 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2.174777 3.525073 1.106196 2.739903 2.711926 4.775231 2.170773 5.552470 5.555428 6.824336 6.826912 2.731450 7.384004 3.803217 0.000000 2.668478 3.577125 2.206117 2.869144 1.107729 3.511167 2.689362 4.260853 2.190580 4.836000 5.344178 6.225395 6.629761 2.738090 7.008481 3.278684 1.763576 0.000000 4.158145 5.374383 2.224854 2.793758 2.881711 1.107228 3.517685 3.435384 2.884340 4.726962 3.355966 5.670081 4.589672 4.232761 5.618125 2.500417 3.197907 3.912852 0.000000 4.232462 6.686024 2.198923 2.858927 3.515888 1.103097 2.746610 2.841834 4.182355 3.822609 2.775670 4.541756 3.702371 5.548340 4.494149 3.155548 3.723240 4.362763 1.781325 0.000000 4.698753 5.515541 2.192783 3.531252 2.738949 1.106155 2.803458 4.159398 3.411078 5.125705 4.378475 6.069282 5.451236 4.503148 6.212064 3.731569 2.465123 3.733177 1.788835 1.786119 0.000000 4.010644 5.930213 2.196062 3.541121 2.692822 2.817709 1.106152 4.128977 4.188604 4.411972 5.021024 5.456941 5.959498 5.058503 6.150300 4.359334 2.428551 2.930478 3.852073 3.138817 2.637114 0.000000 2.666120 6.068459 2.200063 2.775938 2.796726 3.501609 1.104951 3.331248 4.251375 3.272929 4.580457 4.476204 5.506332 5.171249 5.466091 3.804462 3.149422 2.520735 4.382521 3.751817 3.832820 1.793081 0.000000 3.510747 7.024409 2.202672 2.878891 3.487616 2.746484 1.103515 2.802662 4.814203 2.858136 3.664357 3.730674 4.378845 5.994381 4.408379 3.852945 3.701229 3.745510 3.767113 2.499001 3.116667 1.787683 1.786606 0.000000 3.075557 3.190170 2.928015 2.792152 2.219346 3.559852 4.312065 4.225062 1.107294 5.312385 4.814054 6.610731 6.220090 2.098239 7.003057 2.196268 3.107160 2.586301 3.173088 4.462184 4.104984 4.791371 4.482959 5.081098 0.000000 4.264364 3.194658 2.893548 3.473407 2.199116 2.801745 4.297871 4.753514 1.105800 5.971698 5.069277 7.178811 6.448481 2.101342 7.388249 2.956452 2.522571 3.106916 2.261865 3.839213 2.983329 4.463668 4.834860 5.024629 1.774568 0.000000 0.989636 4.738882 2.729907 2.034182 2.599700 4.119687 3.404595 3.272627 2.993689 3.748825 4.448801 5.133890 5.669302 3.831751 5.957547 2.371925 3.645204 2.123935 4.305565 4.696211 4.824360 4.198540 2.995234 4.101172 2.499443 3.879369 0.000000 2.420344 7.805883 3.554140 2.750626 4.640725 4.608588 3.164135 2.168527 5.621801 1.093663 3.427622 2.182811 3.918010 6.789635 3.446720 3.720181 5.392699 4.438144 5.210655 4.400424 5.419270 4.209732 2.738724 2.889682 5.320553 6.131756 3.348604 0.000000 4.047265 7.409697 3.501792 2.756132 4.709431 3.058401 4.474171 2.181450 4.769996 3.437470 1.097333 3.914811 2.174021 6.224010 3.439176 2.448959 5.407680 5.387227 2.745325 2.666023 4.097589 5.287420 5.079295 4.206944 4.418244 4.476961 4.643267 4.335543 0.000000 4.779310 10.179990 5.537583 4.732931 6.884517 6.110226 5.054836 3.445939 7.810722 2.174583 3.913611 1.095982 3.437526 9.102282 2.179462 5.515498 7.549143 6.854374 6.677539 5.477386 6.932753 5.991835 4.895917 4.295217 7.477430 8.115354 5.755564 2.512554 5.010615 0.000000 5.771059 9.866954 5.496367 4.728651 6.921718 5.034715 5.959577 3.450300 7.209629 3.920595 2.177034 3.438836 1.095864 8.676102 2.180595 4.740808 7.550693 7.496091 4.984416 4.204285 5.947273 6.788549 6.499339 5.271289 6.852350 6.936325 6.586705 5.013650 2.497928 4.346698 0.000000 6.056637 11.046562 6.288005 5.467158 7.790951 6.280882 6.194965 3.942116 8.445454 3.446250 3.443139 2.183228 2.181613 9.879198 1.095892 5.902314 8.430003 8.084673 6.595632 5.403287 7.149854 7.081997 6.436681 5.312076 8.085366 8.439849 7.024890 4.354155 4.344484 2.514405 2.515349 0.000000 1.4463853 0.2789540 0.2727633 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= 179 179 180 180 180 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 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= 7166 LenP2D= 24159. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.02D-03 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= 179 180 180 180 180 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -634.359776898016 -634.427080596750 -0.067303698733 -634.590525034118 -0.163444437368 -633.960832706877 0.629692327240 -634.584795172072 -0.623962465195 -634.663633589359 -0.078838417286 -634.663867805171 -0.000234215812 -634.663961092312 -0.000093287141 -634.663974795959 -0.000013703647 -634.664262467781 -0.000287671822 -634.664262469366 -0.000000001585 -634.664262807049 -0.000000337683 -634.664262946766 -0.000000139717 -634.664263003540 -0.000000056774 -634.664263005894 -0.000000002354 -634.664263006007 -0.000000000113 -634.664263006032 -0.000000000025 -634.664263006046 -0.000000000014 -634.664263006 18 6.319784219079e+02 -3.413233196555e+03 1.177843899801e+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. 1.02645052e+00 -5.90106199e-01 8.17850544e-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 0.002583316 0.017425455 -0.009278481 -0.080716439 0.022303360 -0.019445746 -0.001185440 -0.002437804 0.001037626 -0.000772062 -0.000363319 -0.003530495 0.002547385 0.006408212 0.006355136 0.003038645 -0.001629094 0.005218321 0.005978223 0.003348563 0.001008345 -0.010131517 -0.005656329 -0.002839379 0.007208503 -0.012272743 -0.002630714 -0.003016360 0.010027573 0.000910990 -0.001059233 -0.002549715 -0.000357880 0.004619080 0.007389626 0.001205645 0.004337362 -0.010040127 0.000273674 0.069523982 -0.023269255 0.014678342 0.010585435 -0.001514967 0.001152031 0.004205973 -0.004919656 0.006488610 0.000989800 -0.000764953 -0.001674576 -0.002922265 -0.000738411 0.001217735 -0.001667920 -0.006353566 -0.005210756 0.002903673 0.000417757 -0.000234456 -0.005136050 0.000382005 0.004921403 -0.005861553 -0.001251476 0.005407346 -0.001560840 0.004173231 -0.002209065 0.003604457 -0.001666225 0.000919665 -0.005691672 0.001476356 0.003594056 -0.001751311 0.005925338 -0.002809058 -0.006826511 0.002140796 -0.002382604 -0.000448021 -0.000009795 -0.000894856 -0.003807008 -0.004402122 -0.001284070 0.002902735 0.003849265 0.000430592 0.002181646 -0.004635299 -0.000280686 0.005343983 -0.000792676 0.000243302 0.080716439 0.012482723 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -634.673374714001 -634.673443413224 -0.000068699223 -634.673443295503 0.000000117721 -634.673636544940 -0.000193249436 -634.673636391889 0.000000153050 -634.673636914672 -0.000000522783 -634.673637037216 -0.000000122544 -634.673637144760 -0.000000107544 -634.673637145993 -0.000000001233 -634.673637146281 -0.000000000288 -634.673637146301 -0.000000000020 -634.673637146 11 6.312657049071e+02 -3.386020300037e+03 1.164691931948e+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 -18.771603 -14.019648 -9.966747 -9.957570 -9.955480 -9.934262 -9.926423 -9.917938 -9.910089 -9.909771 -9.908612 -9.907629 -9.903284 -9.897876 -9.887680 -0.940447 -0.842666 -0.782407 -0.767959 -0.722437 -0.690268 -0.676441 -0.630695 -0.618302 -0.609810 -0.550138 -0.536002 -0.504252 -0.477239 -0.465770 -0.460216 -0.445542 -0.425061 -0.414549 -0.402020 -0.392660 -0.384544 -0.375223 -0.371556 -0.357239 -0.345542 -0.335586 -0.332944 -0.322403 -0.315601 -0.312524 -0.306273 -0.301552 -0.298387 -0.293313 -0.287661 -0.279840 -0.234759 -0.227077 -0.220708 -0.042823 -0.039577 -0.019371 -0.016406 0.016524 0.061563 0.071602 0.082261 0.086598 0.090019 0.103738 0.107590 0.114003 0.124422 0.128144 0.132587 0.139012 0.144239 0.150150 0.154236 0.163864 0.169042 0.171715 0.180811 0.183856 0.195227 0.199549 0.212006 0.215831 0.223070 0.225059 0.242921 0.265910 0.266909 0.272034 0.273931 0.287268 0.292980 0.300997 0.304397 0.319616 0.327970 0.333323 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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 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 1.13236 0.85943 0.94371 0.93038 1.07045 1.10277 1.26211 0.30353 0.37826 0.47167 1.16044 0.82962 0.95370 0.75084 1.04994 0.83337 0.82467 0.16185 0.22412 0.22425 1.17443 0.81398 0.72661 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0.14178 -0.02880 0.24428 0.51841 0.27511 0.51241 0.24475 0.51337 0.25552 0.51255 0.28794 0.51046 0.23527 0.50985 0.26903 0.51051 0.28104 0.50877 0.26094 0.51036 0.25097 0.50803 0.23221 0.50561 0.22863 0.48999 0.16758 0.51277 0.22278 0.51701 0.25624 0.51609 0.25808 0.51622 0.25776 0.51587 0.25542 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 -0.454662 -0.012811 0.368566 -0.294158 -0.488282 -0.771122 -0.739283 0.441359 -0.464108 -0.350902 -0.426199 -0.241771 -0.239209 -0.160570 -0.239308 0.206487 0.242836 0.231108 0.199513 0.254266 0.221115 0.208453 0.230281 0.238678 0.259761 0.265767 0.342432 0.264455 0.226746 0.225825 0.226023 0.228714 0.00000 1.13439966e+00 -6.19018086e-01 5.51974033e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8834 -1.5734 1.4030 3.5718 -117.8798 -85.8242 -93.4016 0.7449 -1.9148 1.7958 -18.8446 13.2110 5.6336 0.7449 -1.9148 1.7958 287.6559 -2.8134 -9.2514 7.5596 -4.7558 26.7787 -16.1576 -0.5780 -6.5360 3.1062 -5811.6740 -606.8668 -540.8070 29.1034 -175.1714 -4.6349 7.5983 3.5232 2.6666 -790.9114 -893.7909 -208.3741 0.6425 3.4905 -3.0410 0 -634.6736371 7.875E-9 5.876E-5 -14.0104839,9.8220493,4.1884346,0.5537902,-1.4235757,1.3351164 C01 [X(C13H17N1O1)] 1.1343997 -0.6190181 0.551974 @ 0.000042813 -0.000154499 0.000131233 0.000210735 -0.000036792 0.000025747 -0.000066830 0.000052188 -0.000153250 0.000054910 0.000171377 -0.000021091 0.000107960 0.000119200 -0.000024226 0.000026596 -0.000080579 0.000027989 0.000063309 0.000030859 0.000067101 0.000028544 -0.000057047 0.000002966 0.000053823 -0.000036090 -0.000023170 0.000071790 -0.000056666 0.000002629 0.000027710 0.000046155 0.000041016 -0.000028487 -0.000070218 -0.000011402 -0.000038073 0.000079537 -0.000002739 -0.000238500 -0.000003461 -0.000025176 -0.000066485 0.000026137 -0.000016280 -0.000007238 -0.000040506 -0.000020674 -0.000024359 -0.000012669 0.000036451 -0.000024321 -0.000048197 0.000057081 0.000010610 0.000055924 0.000005482 -0.000026263 0.000007694 -0.000009118 0.000030337 -0.000023522 -0.000030332 0.000014495 -0.000012451 -0.000042775 -0.000026289 -0.000041018 0.000017208 -0.000061678 0.000001865 -0.000020652 0.000006839 0.000018297 -0.000008926 -0.000030832 0.000001925 0.000030343 -0.000037329 0.000013268 -0.000024787 -0.000017870 -0.000002801 0.000005421 0.000025972 0.000024851 -0.000011586 -0.000027280 -0.000015922 0.000000763 -0.000015465 0.000035653 -0.000004770 -0.000039143 0.000007510 -0.000000472 186.14519999999993 AuxInfo=1/0/N:6,7,15,12,13,9,10,11,5,14,8,4,3,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,10.2,11.3,14.1/rA:32ON1CCCCCC3CC3C3C3C3C2C3HHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s3;s4;s5;s8;s8;s10;s11;s2s9;s12s13;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s1;s10;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000299214 EM64L-G09RevD.01 20-Apr-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:6,7,15,12,13,9,10,11,5,14,8,4,3,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,10.2,11.3,14.1/rA:32ON1CCCCCC3CC3C3C3C3C2C3HHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s3;s4;s5;s8;s8;s10;s11;s2s9;s12s13;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s1;s10;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16387.inp" -scrdir="/scratch/" chk=000299214-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 000299214 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| 0.000711 0.000132 0.076023 0.019607 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.148862e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 955.3890235288 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:6,7,15,12,13,9,10,11,5,14,8,4,3,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,10.2,11.3,14.1/rA:32ON1CCCCCC3CC3C3C3C3C2C3HHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s3;s4;s5;s8;s8;s10;s11;s2s9;s12s13;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s1;s10;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.593399 0.000000 2.524333 5.047337 0.000000 1.476671 5.609265 1.583340 0.000000 2.958845 3.548869 1.565026 2.577956 0.000000 3.874122 5.594395 1.550503 2.564273 2.549545 0.000000 3.044600 5.997743 1.549861 2.575377 2.506835 2.531541 0.000000 2.401479 7.122450 2.616314 1.525083 3.965971 3.127443 3.080811 0.000000 3.550598 2.666246 2.642925 3.114631 1.558167 3.141788 3.949174 4.571560 0.000000 2.764735 8.044018 3.485333 2.559763 4.795938 4.216777 3.344167 1.417469 5.642363 0.000000 3.673828 7.821994 3.449215 2.552574 4.826572 3.326146 4.098029 1.417459 5.173333 2.440840 0.000000 4.144863 9.418195 4.723743 3.857959 6.129067 5.182617 4.470601 2.456290 6.953774 1.412224 2.817712 0.000000 4.803685 9.230893 4.698138 3.856592 6.154252 4.487163 5.059625 2.460968 6.580560 2.824803 1.413343 2.443245 0.000000 4.603699 1.193578 3.933218 4.469964 2.512613 4.468166 5.015147 5.969705 1.472736 6.947951 6.634658 8.302127 8.043387 0.000000 4.997286 9.954140 5.227575 4.371268 6.713807 5.298611 5.217712 2.846225 7.361074 2.452821 2.448881 1.414730 1.413830 8.789313 0.000000 2.127753 5.300215 2.189106 1.113295 2.820320 2.734564 3.515502 2.145800 2.757300 3.395785 2.655105 4.562696 4.045475 4.142272 4.828394 0.000000 3.977582 3.578353 2.174777 3.525072 1.106195 2.739902 2.711926 4.775231 2.170773 5.552470 5.555427 6.824335 6.826912 2.731449 7.384004 3.803217 0.000000 2.668479 3.577126 2.206117 2.869144 1.107729 3.511167 2.689362 4.260853 2.190581 4.836000 5.344178 6.225394 6.629761 2.738090 7.008481 3.278684 1.763576 0.000000 4.158145 5.374383 2.224854 2.793758 2.881711 1.107228 3.517686 3.435384 2.884341 4.726962 3.355966 5.670081 4.589672 4.232762 5.618125 2.500417 3.197907 3.912852 0.000000 4.232461 6.686024 2.198922 2.858926 3.515887 1.103096 2.746610 2.841833 4.182355 3.822609 2.775670 4.541755 3.702372 5.548340 4.494149 3.155547 3.723239 4.362762 1.781325 0.000000 4.698753 5.515541 2.192783 3.531251 2.738948 1.106155 2.803458 4.159399 3.411078 5.125706 4.378475 6.069282 5.451237 4.503148 6.212065 3.731569 2.465122 3.733177 1.788835 1.786119 0.000000 4.010645 5.930214 2.196063 3.541121 2.692823 2.817709 1.106152 4.128977 4.188604 4.411973 5.021024 5.456941 5.959498 5.058503 6.150300 4.359334 2.428551 2.930478 3.852073 3.138817 2.637114 0.000000 2.666121 6.068459 2.200063 2.775937 2.796726 3.501609 1.104951 3.331248 4.251376 3.272929 4.580457 4.476204 5.506332 5.171249 5.466091 3.804462 3.149423 2.520735 4.382522 3.751817 3.832821 1.793082 0.000000 3.510747 7.024409 2.202672 2.878891 3.487616 2.746484 1.103515 2.802663 4.814204 2.858136 3.664357 3.730673 4.378845 5.994381 4.408379 3.852945 3.701229 3.745510 3.767113 2.499001 3.116667 1.787683 1.786606 0.000000 3.075556 3.190170 2.928014 2.792152 2.219346 3.559851 4.312065 4.225061 1.107294 5.312385 4.814053 6.610730 6.220089 2.098239 7.003056 2.196267 3.107159 2.586300 3.173088 4.462182 4.104983 4.791370 4.482958 5.081097 0.000000 4.264364 3.194658 2.893547 3.473406 2.199116 2.801745 4.297871 4.753513 1.105799 5.971698 5.069277 7.178810 6.448481 2.101342 7.388248 2.956451 2.522571 3.106916 2.261865 3.839212 2.983329 4.463668 4.834860 5.024629 1.774567 0.000000 0.989636 4.738883 2.729907 2.034181 2.599700 4.119686 3.404595 3.272627 2.993689 3.748825 4.448800 5.133890 5.669302 3.831751 5.957547 2.371925 3.645204 2.123936 4.305565 4.696210 4.824360 4.198541 2.995234 4.101172 2.499442 3.879368 0.000000 2.420344 7.805884 3.554140 2.750626 4.640725 4.608588 3.164134 2.168527 5.621801 1.093663 3.427622 2.182811 3.918010 6.789635 3.446720 3.720181 5.392699 4.438144 5.210655 4.400424 5.419270 4.209732 2.738724 2.889682 5.320552 6.131755 3.348603 0.000000 4.047264 7.409697 3.501791 2.756132 4.709431 3.058401 4.474171 2.181450 4.769996 3.437470 1.097333 3.914811 2.174021 6.224011 3.439176 2.448959 5.407679 5.387227 2.745325 2.666023 4.097589 5.287420 5.079295 4.206944 4.418243 4.476960 4.643266 4.335543 0.000000 4.779309 10.179991 5.537583 4.732931 6.884517 6.110226 5.054835 3.445939 7.810722 2.174582 3.913610 1.095982 3.437525 9.102282 2.179461 5.515498 7.549142 6.854374 6.677539 5.477386 6.932753 5.991835 4.895916 4.295217 7.477429 8.115353 5.755563 2.512554 5.010614 0.000000 5.771058 9.866954 5.496366 4.728651 6.921718 5.034716 5.959577 3.450299 7.209630 3.920594 2.177034 3.438836 1.095863 8.676103 2.180594 4.740808 7.550692 7.496091 4.984416 4.204285 5.947274 6.788549 6.499339 5.271289 6.852349 6.936325 6.586704 5.013650 2.497929 4.346697 0.000000 6.056637 11.046563 6.288005 5.467159 7.790952 6.280882 6.194966 3.942116 8.445455 3.446251 3.443139 2.183229 2.181614 9.879199 1.095892 5.902314 8.430003 8.084673 6.595633 5.403287 7.149854 7.081998 6.436681 5.312076 8.085366 8.439850 7.024890 4.354156 4.344484 2.514405 2.515349 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:6,7,15,12,13,9,10,11,5,14,8,4,3,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,10.2,11.3,14.1/rA:32ON1CCCCCC3CC3C3C3C3C2C3HHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s3;s4;s5;s8;s8;s10;s11;s2s9;s12s13;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s1;s10;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4463853 0.2789539 0.2727632 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= 7166 LenP2D= 24159. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.02D-03 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= 178 178 179 179 179 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -634.384673352833 -634.435900351233 -0.051226998400 -634.576790562161 -0.140890210928 -633.973760022616 0.603030539545 -634.607301155333 -0.633541132717 -634.673106396135 -0.065805240801 -634.673200851491 -0.000094455357 -634.673277732730 -0.000076881238 -634.673302269191 -0.000024536462 -634.673621404506 -0.000319135315 -634.673621724655 -0.000000320149 -634.673621639796 0.000000084859 -634.673621824098 -0.000000184303 -634.673621854619 -0.000000030520 -634.673621856668 -0.000000002049 -634.673621856805 -0.000000000137 -634.673621856837 -0.000000000033 -634.673621856821 0.000000000016 -634.673621857 18 6.312656616226e+02 -3.386020220988e+03 1.164691913980e+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=148023839. 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= 2.84D+02 7.96D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.17D-15 1.01D-09 XBig12= 1.52D+02 4.27D+00. 96 vectors produced by pass 2 Test12= 7.17D-15 1.01D-09 XBig12= 7.51D-01 1.44D-01. 96 vectors produced by pass 3 Test12= 7.17D-15 1.01D-09 XBig12= 5.24D-04 2.58D-03. 47 vectors produced by pass 4 Test12= 7.17D-15 1.01D-09 XBig12= 6.83D-08 6.97D-05. 4 vectors produced by pass 5 Test12= 7.17D-15 1.01D-09 XBig12= 7.09D-12 2.34D-07. 1 vectors produced by pass 6 Test12= 7.17D-15 1.01D-09 XBig12= 1.78D-15 4.14D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 436 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.680 -5.094 131.103 -5.849 -6.434 96.781 330.800 -14.375 258.892 -14.917 -17.064 154.322 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1897.800S 2018-04-20T07:44:10.000+02:00 -18.77162 -14.01965 -9.96674 -9.95757 -9.95548 -9.93425 -9.92642 -9.91794 -9.91009 -9.90978 -9.90861 -9.90763 -9.90328 -9.89788 -9.88768 -0.94046 -0.84267 -0.78240 -0.76795 -0.72244 -0.69027 -0.67644 -0.63069 -0.61830 -0.60981 -0.55014 -0.53600 -0.50425 -0.47724 -0.46577 -0.46021 -0.44554 -0.42506 -0.41455 -0.40202 -0.39266 -0.38454 -0.37522 -0.37156 -0.35724 -0.34554 -0.33558 -0.33294 -0.32240 -0.31560 -0.31252 -0.30627 -0.30155 -0.29839 -0.29331 -0.28766 -0.27984 -0.23476 -0.22708 -0.22071 -0.04282 -0.03958 -0.01937 -0.01641 0.01652 0.06156 0.07160 0.08227 0.08660 0.09002 0.10374 0.10757 0.11400 0.12442 0.12815 0.13258 0.13901 0.14423 0.15015 0.15423 0.16386 0.16904 0.17172 0.18081 0.18384 0.19522 0.19956 0.21201 0.21582 0.22307 0.22506 0.24292 0.26592 0.26690 0.27203 0.27393 0.28725 0.29293 0.30100 0.30440 0.31960 0.32798 0.33332 0.34576 0.34779 0.35226 0.35918 0.36189 0.37323 0.38597 0.38792 0.39614 0.40393 0.40654 0.41088 0.42853 0.43189 0.43359 0.45389 0.46763 0.47635 0.48384 0.49178 0.51180 0.52391 0.53847 0.57074 0.58570 0.58996 0.60787 0.62027 0.62786 0.64083 0.64417 0.65597 0.66923 0.69470 0.71839 0.75000 0.77742 0.80248 0.82318 0.85897 0.87917 0.91060 0.91411 0.91526 0.94467 0.95268 0.97405 0.99764 1.03344 1.03992 1.04468 1.05435 1.06634 1.07920 1.10594 1.14400 1.15457 1.15681 1.19233 1.21091 1.21625 1.23550 1.24575 1.29240 1.31432 1.34020 1.34455 1.38219 1.44564 1.50224 1.72821 22.32574 22.43946 22.51639 22.55520 22.55863 22.62329 22.63029 22.64047 22.64510 22.67668 22.68246 22.69424 22.78156 31.47897 41.52324 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 -0.454618 -0.012811 0.368705 -0.294396 -0.488003 -0.771354 -0.739287 0.441343 -0.464265 -0.350747 -0.426280 -0.241820 -0.239247 -0.160554 -0.239280 0.206566 0.242775 0.231044 0.199553 0.254340 0.221142 0.208454 0.230276 0.238678 0.259778 0.265776 0.342425 0.264416 0.226791 0.225857 0.226038 0.228707 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 -0.112193 -0.012811 0.368705 -0.087830 -0.014184 -0.096319 -0.061879 0.441343 0.061288 -0.086332 -0.199490 -0.015963 -0.013209 -0.160554 -0.010573 0.00000 -1.13605593e+00 6.97063129e-01 4.45004930e-01 2.00679605e+02 -5.09359958e+00 1.31103405e+02 -5.84925202e+00 -6.43404994e+00 9.67806365e+01 -12.1659 -0.6405 -0.0008 -0.0006 -0.0006 11.7048 32.7414 52.7384 65.5320 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.2002 52.7144 65.4858 78.4322 105.1502 130.1476 188.0346 195.0290 220.6241 228.4381 243.1919 255.0601 275.4914 317.6767 334.2469 367.4463 377.0858 395.0169 406.3228 450.8808 502.1777 528.2579 552.6483 616.6732 638.0488 707.6341 733.8150 755.1696 790.2021 825.8180 858.8012 889.5738 919.8929 931.0392 936.9546 939.3648 969.9084 979.2702 990.6216 995.9465 1000.2485 1021.3827 1028.3068 1036.9607 1084.9155 1140.1863 1143.0288 1167.8743 1172.7691 1189.0684 1211.3642 1226.1006 1237.4767 1277.5088 1296.5774 1308.0755 1324.1796 1346.8894 1368.5346 1378.4417 1390.8894 1397.7194 1440.3173 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