Gaussian 09 GINC-KIMIK2019 CBGUSER 000093314 EM64L-G09RevD.01 5-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 140.09839999999997 0 1 AuxInfo=1/0/N:11,7,8,9,10,6,4,5,2,3,1/E:(2,3,4)/CRV:9.2,10.2/rA:29ON2N2CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s5;s4;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19768.inp" -scrdir="/scratch/" chk=000093314.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 000093314 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 16 14 14 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 1 15.9949146 14.0030740 14.0030740 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 1.0078250 0 2 2 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 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 (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 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 5 29 3 4 5 7 8 9 6 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 1.432 0.979 1.2395 1.5109 1.5052 1.5386 1.5388 1.5349 1.5428 1.5329 1.5244 1.1095 1.1075 1.0975 1.0946 1.0962 1.0955 1.0972 1.0948 1.0974 1.0937 1.0962 1.0974 1.0962 1.0958 1.1004 1.0946 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 3 2 2 2 2 7 7 8 1 1 1 3 3 6 5 5 5 11 11 12 4 4 4 14 14 15 4 4 4 17 17 18 4 4 4 20 20 21 5 5 5 23 23 24 6 6 6 26 26 27 1 2 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 29 4 5 7 8 9 8 9 9 3 6 10 6 10 10 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 112.2535 119.279 118.1719 105.2347 104.898 114.6842 111.0635 110.4507 110.3072 113.7239 104.6387 109.2245 108.7206 107.556 113.0906 112.5397 107.9046 109.2128 109.619 110.4011 106.9796 111.5851 110.9365 111.607 107.6416 107.1601 107.7024 111.7018 111.516 110.8392 107.3096 107.6638 107.606 111.5431 111.3844 111.6516 107.737 106.4666 107.815 110.2246 111.8404 111.9543 108.0657 107.1007 107.4472 110.5407 111.3025 111.7221 107.8708 107.3542 107.8731 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 29 4 3 3 3 2 2 2 2 2 2 8 8 8 9 9 9 2 2 2 7 7 7 9 9 9 2 2 2 7 7 7 8 8 8 1 1 1 3 3 3 10 10 10 1 1 1 3 3 3 6 6 6 5 5 5 12 12 12 13 13 13 1 1 1 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 5 5 5 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 3 6 10 5 7 8 9 1 6 10 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 11 12 13 11 12 13 11 12 13 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 -50.1665 -168.6647 69.9783 -179.9567 113.0377 -129.7103 -8.5443 20.7876 136.9169 -100.2948 53.1324 173.1537 -66.7334 -59.849 60.1723 -179.7148 177.4307 -62.5481 57.5649 66.0787 -53.9953 -173.8597 179.2728 59.1987 -60.6656 -57.924 -177.9981 62.1376 59.5817 -179.9984 -59.4043 -59.1067 61.3132 -178.0927 177.7322 -61.8479 58.7462 60.1642 -60.9083 -176.8582 -61.6774 177.2501 61.3002 178.9357 57.8632 -58.0867 55.8051 176.0498 -63.298 179.6696 -60.0857 60.5664 -60.2753 59.9695 -179.3784 -51.2877 -171.1453 68.1945 68.7992 -51.0584 -171.7186 -173.5973 66.5452 -54.115 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 174 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 29 29 29 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= 5253 NPrTT= 25936 LenC2= 5034 LenP2D= 17105. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 3.68D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00229 0.00253 0.00256 0.00293 0.00305 0.00367 0.00445 0.03070 0.03431 0.04340 0.04796 0.05206 0.05403 0.05465 0.05477 0.05485 0.05521 0.05573 0.05591 0.05612 0.05617 0.05666 0.05812 0.06876 0.07514 0.08285 0.08505 0.09875 0.12248 0.14528 0.15326 0.15458 0.15932 0.15990 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16024 0.16029 0.16060 0.16113 0.16330 0.16589 0.17207 0.18403 0.19711 0.21743 0.25758 0.27492 0.27858 0.28792 0.28979 0.29095 0.29453 0.30163 0.32666 0.32888 0.33603 0.33879 0.33961 0.33970 0.34007 0.34029 0.34094 0.34117 0.34164 0.34220 0.34241 0.34271 0.34279 0.34355 0.34949 0.36964 0.41028 0.48829 0.53455 0.72931 RFO step: Lambda=-9.97222848D-08. 1 2 0.00048316 0.00000017 0.00000012 0.00000006 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 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 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 2.74073 1.91503 2.42314 2.85941 2.89027 2.93066 2.93128 2.91409 2.93559 2.91248 2.91108 2.09097 2.09117 2.08636 2.08760 2.08756 2.08714 2.08637 2.08754 2.08541 2.08813 2.08544 2.08443 2.08576 2.08512 2.08543 2.08772 2.08889 1.81828 2.04047 1.93404 1.83066 1.83008 1.98606 1.92254 1.94421 1.94396 1.94499 1.92828 1.91903 1.86369 1.85116 1.95505 1.98669 1.85703 1.89032 1.91546 1.93293 1.87689 1.93280 1.91485 1.93525 1.89565 1.89182 1.89250 1.93582 1.93325 1.91391 1.89225 1.89225 1.89537 1.94184 1.90812 1.94250 1.89794 1.87474 1.89756 1.89572 1.93794 1.92543 1.90760 1.89109 1.90538 1.92313 1.92852 1.94870 1.88993 1.89133 1.88055 -0.00190 -2.07086 2.04556 3.13458 2.12718 -2.13033 -0.00194 0.00386 2.11109 -2.08428 0.92886 3.02120 -1.17200 -1.03192 1.06042 -3.13279 3.08503 -1.10581 0.98417 1.15803 -0.94406 -3.03573 3.11918 1.01710 -1.07458 -0.99762 -3.09971 1.09180 1.04345 3.13998 -1.04673 -1.02156 1.07496 -3.11175 3.10754 -1.07912 1.01736 0.96775 -1.14407 3.12577 -1.15013 3.02124 1.00790 3.11368 1.00186 -1.01148 1.04622 -3.13891 -1.02410 -3.13192 -1.03386 1.08095 -1.10494 0.99312 3.10792 -0.96921 -3.05705 1.13345 1.10965 -0.97819 -3.07088 -3.10394 1.09141 -1.00128 0.00004 -0.00006 0.00004 0.00005 -0.00001 0.00004 -0.00003 -0.00001 -0.00008 0.00005 0.00003 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00002 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00008 0.00009 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00004 0.00002 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00004 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00006 -0.00002 0.00008 -0.00003 0.00000 -0.00002 -0.00012 0.00006 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00022 0.00007 0.00006 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00003 0.00007 -0.00007 0.00003 0.00009 -0.00018 0.00006 0.00000 -0.00005 0.00013 -0.00003 -0.00002 -0.00002 0.00002 0.00002 0.00001 -0.00001 -0.00004 -0.00001 -0.00001 0.00003 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00005 0.00002 -0.00004 -0.00001 -0.00001 0.00005 0.00003 -0.00004 -0.00003 -0.00003 0.00002 0.00002 0.00002 -0.00004 -0.00003 0.00002 0.00000 -0.00040 -0.00051 -0.00056 -0.00028 0.00109 0.00111 0.00109 0.00006 0.00007 0.00010 0.00016 0.00018 0.00018 0.00013 0.00015 0.00016 0.00016 0.00018 0.00019 0.00018 0.00017 0.00017 0.00020 0.00019 0.00019 0.00018 0.00018 0.00018 -0.00012 -0.00014 -0.00011 -0.00012 -0.00015 -0.00012 -0.00012 -0.00015 -0.00012 0.00058 0.00065 0.00065 0.00048 0.00056 0.00055 0.00061 0.00068 0.00067 0.00067 0.00069 0.00071 0.00067 0.00068 0.00071 0.00070 0.00072 0.00074 0.00009 0.00009 0.00010 0.00000 0.00000 0.00001 -0.00006 -0.00005 -0.00005 0.00009 -0.00021 0.00011 0.00015 -0.00015 0.00018 -0.00014 -0.00004 -0.00023 0.00014 0.00007 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00004 0.00001 0.00001 -0.00003 0.00002 0.00006 0.00006 -0.00001 -0.00001 -0.00005 -0.00002 0.00005 0.00018 0.00010 -0.00007 -0.00004 0.00008 0.00015 -0.00006 -0.00014 0.00002 0.00008 0.00000 -0.00020 0.00018 -0.00008 0.00003 -0.00018 0.00024 0.00006 0.00008 -0.00007 -0.00012 -0.00003 -0.00005 -0.00008 0.00000 0.00011 0.00006 0.00001 0.00003 0.00011 -0.00006 -0.00010 0.00001 0.00007 0.00003 -0.00003 0.00006 -0.00002 -0.00011 0.00007 -0.00007 -0.00016 0.00005 0.00006 0.00005 -0.00015 0.00004 -0.00001 0.00016 -0.00003 0.00000 -0.00037 -0.00065 -0.00055 -0.00005 -0.00139 -0.00144 -0.00127 0.00028 0.00044 0.00052 -0.00021 -0.00026 -0.00028 -0.00026 -0.00031 -0.00032 -0.00014 -0.00019 -0.00021 0.00006 0.00012 0.00002 0.00003 0.00008 -0.00002 -0.00019 -0.00013 -0.00023 -0.00036 -0.00022 -0.00036 -0.00031 -0.00017 -0.00031 -0.00014 0.00000 -0.00014 0.00009 -0.00007 -0.00008 -0.00012 -0.00028 -0.00029 -0.00014 -0.00030 -0.00031 -0.00066 -0.00060 -0.00069 -0.00072 -0.00066 -0.00075 -0.00054 -0.00048 -0.00057 -0.00096 -0.00109 -0.00111 -0.00072 -0.00084 -0.00087 -0.00086 -0.00098 -0.00101 0.00008 -0.00018 0.00004 0.00012 -0.00008 0.00015 -0.00013 -0.00006 -0.00035 0.00019 0.00009 0.00003 -0.00002 0.00000 0.00000 -0.00002 0.00003 0.00000 0.00000 -0.00003 0.00001 0.00004 0.00007 -0.00003 -0.00002 -0.00004 -0.00004 0.00004 0.00040 0.00017 -0.00001 -0.00003 0.00009 0.00015 -0.00005 -0.00015 -0.00001 0.00015 -0.00008 -0.00017 0.00027 -0.00026 0.00009 -0.00018 0.00019 0.00018 0.00005 -0.00009 -0.00014 -0.00001 -0.00003 -0.00007 0.00000 0.00008 0.00005 -0.00001 0.00006 0.00012 -0.00007 -0.00010 -0.00001 0.00006 0.00008 -0.00001 0.00002 -0.00003 -0.00012 0.00012 -0.00004 -0.00020 0.00002 0.00003 0.00008 -0.00013 0.00006 -0.00004 0.00013 -0.00002 0.00000 -0.00077 -0.00115 -0.00111 -0.00033 -0.00030 -0.00033 -0.00018 0.00034 0.00051 0.00062 -0.00006 -0.00009 -0.00010 -0.00013 -0.00016 -0.00017 0.00002 -0.00001 -0.00002 0.00024 0.00029 0.00018 0.00023 0.00028 0.00018 0.00000 0.00005 -0.00006 -0.00048 -0.00037 -0.00047 -0.00043 -0.00032 -0.00043 -0.00026 -0.00015 -0.00025 0.00067 0.00058 0.00057 0.00036 0.00027 0.00026 0.00046 0.00038 0.00036 0.00001 0.00009 0.00002 -0.00005 0.00003 -0.00004 0.00016 0.00024 0.00017 -0.00087 -0.00099 -0.00101 -0.00072 -0.00084 -0.00085 -0.00091 -0.00103 -0.00105 2.74080 1.91485 2.42318 2.85954 2.89019 2.93081 2.93115 2.91403 2.93524 2.91267 2.91117 2.09100 2.09115 2.08635 2.08761 2.08754 2.08717 2.08637 2.08754 2.08538 2.08814 2.08549 2.08449 2.08573 2.08510 2.08540 2.08768 2.08893 1.81868 2.04064 1.93403 1.83063 1.83018 1.98621 1.92249 1.94406 1.94395 1.94515 1.92820 1.91886 1.86396 1.85090 1.95514 1.98650 1.85722 1.89050 1.91551 1.93285 1.87675 1.93279 1.91482 1.93517 1.89565 1.89189 1.89255 1.93581 1.93331 1.91403 1.89219 1.89215 1.89535 1.94190 1.90819 1.94249 1.89796 1.87471 1.89744 1.89584 1.93790 1.92523 1.90762 1.89111 1.90546 1.92300 1.92858 1.94865 1.89006 1.89131 1.88055 -0.00267 -2.07201 2.04445 3.13425 2.12688 -2.13066 -0.00212 0.00420 2.11160 -2.08366 0.92880 3.02111 -1.17210 -1.03205 1.06026 -3.13295 3.08505 -1.10582 0.98415 1.15827 -0.94377 -3.03555 3.11941 1.01737 -1.07440 -0.99762 -3.09966 1.09175 1.04297 3.13961 -1.04720 -1.02200 1.07464 -3.11217 3.10728 -1.07927 1.01710 0.96841 -1.14349 3.12634 -1.14977 3.02151 1.00816 3.11414 1.00224 -1.01112 1.04623 -3.13882 -1.02408 -3.13197 -1.03384 1.08091 -1.10478 0.99335 3.10810 -0.97008 -3.05804 1.13244 1.10893 -0.97902 -3.07173 -3.10485 1.09038 -1.00233 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000019 0.002226 0.000483 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.368979e-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 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 5 29 3 4 5 7 8 9 6 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 1.4503 1.0134 1.2823 1.5131 1.5295 1.5508 1.5512 1.5421 1.5534 1.5412 1.5405 1.1065 1.1066 1.1041 1.1047 1.1047 1.1045 1.1041 1.1047 1.1036 1.105 1.1036 1.103 1.1037 1.1034 1.1036 1.1048 1.1054 -DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 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 5 3 2 2 2 2 7 7 8 1 1 1 3 3 6 5 5 5 11 11 12 4 4 4 14 14 15 4 4 4 17 17 18 4 4 4 20 20 21 5 5 5 23 23 24 6 6 6 26 26 27 1 2 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 29 4 5 7 8 9 8 9 9 3 6 10 6 10 10 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 104.1796 116.9104 110.8121 104.889 104.856 113.7928 110.1532 111.3953 111.3804 111.4399 110.4821 109.9521 106.7817 106.0636 112.0161 113.8288 106.4 108.3071 109.7476 110.7489 107.5379 110.7414 109.7126 110.8816 108.6128 108.393 108.4325 110.9141 110.7671 109.659 108.4182 108.4182 108.5965 111.2593 109.327 111.2973 108.7437 107.4146 108.7221 108.6169 111.0356 110.3191 109.2974 108.3512 109.1702 110.1874 110.4958 111.6521 108.285 108.3652 107.7477 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 29 29 29 4 3 3 3 2 2 2 2 2 2 8 8 8 9 9 9 2 2 2 7 7 7 9 9 9 2 2 2 7 7 7 8 8 8 1 1 1 3 3 3 10 10 10 1 1 1 3 3 3 6 6 6 5 5 5 12 12 12 13 13 1 1 1 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 5 5 5 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 3 6 10 5 7 8 9 1 6 10 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 11 12 13 11 12 13 11 12 13 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 -0.1089 -118.6513 117.2018 179.5984 121.8783 -122.059 -0.1109 0.2211 120.9567 -119.4206 53.2197 173.1021 -67.1508 -59.1249 60.7576 -179.4954 176.7592 -63.3583 56.3887 66.3502 -54.0906 -173.9346 178.7161 58.2753 -61.5686 -57.1594 -177.6002 62.5558 59.7853 179.9075 -59.9732 -58.5313 61.5909 -178.2899 178.0488 -61.829 58.2903 55.4478 -65.5506 179.0936 -65.8975 173.1041 57.7483 178.4009 57.4025 -57.9534 59.9439 -179.8462 -58.6767 -179.4457 -59.2359 61.9337 -63.3085 56.9013 178.0709 -55.5318 -175.1559 64.9418 63.5782 -56.0459 -175.9482 -177.8427 62.5331 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 140.09839999999997 AuxInfo=1/0/N:11,7,8,9,10,6,4,5,2,3,1/E:(2,3,4)/CRV:9.2,10.2/rA:29ON2N2CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s5;s4;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.710017 0.000000 2.459749 1.239468 0.000000 4.204122 1.510936 2.377183 0.000000 1.431961 2.358685 1.505170 3.771696 0.000000 2.355265 3.513642 2.477148 4.750192 1.542769 0.000000 4.682578 2.423177 3.314533 1.538553 4.554243 5.291358 0.000000 4.905481 2.417930 3.427602 1.538807 4.632594 5.873709 2.537098 0.000000 5.107232 2.564372 2.781914 1.534932 4.280617 4.981810 2.524567 2.522578 0.000000 2.417843 3.227565 2.450996 4.527097 1.532935 2.566133 5.622227 5.028816 4.889057 0.000000 2.855877 3.739937 2.987172 4.779273 2.550878 1.524412 4.866567 6.096340 5.086473 3.922324 0.000000 2.579769 4.394693 3.428684 5.734260 2.159534 1.109497 6.272341 6.752151 6.044198 2.773942 2.165777 0.000000 3.325045 3.921076 2.721707 4.956671 2.175166 1.107537 5.637476 6.115511 4.846280 2.795574 2.174292 1.781944 0.000000 4.449299 2.618023 3.670305 2.194087 4.659482 5.490058 1.097495 2.803244 3.490825 5.757571 5.019338 6.358553 6.026034 0.000000 5.766652 3.397595 4.278561 2.183775 5.595443 6.316787 1.094604 2.794786 2.799833 6.589748 5.862494 7.324644 6.580080 1.769408 0.000000 4.635859 2.731696 3.284859 2.193342 4.442148 4.862665 1.096151 3.500545 2.770877 5.688982 4.195762 5.868365 5.178220 1.765199 1.769008 0.000000 5.010977 2.720768 3.476659 2.194226 4.575782 5.897679 3.500567 1.095461 2.772279 4.634606 6.381813 6.717694 6.037281 3.811090 3.807262 4.356599 0.000000 4.697267 2.617075 3.781203 2.193246 4.745385 6.076717 2.797033 1.097227 3.488781 5.168223 6.258147 6.853857 6.495426 2.615833 3.148206 3.808247 1.766125 0.000000 5.955109 3.393695 4.367291 2.182939 5.660120 6.823664 2.797409 1.094819 2.792652 6.075029 6.943675 7.749450 7.002196 3.162137 2.609203 3.807213 1.768189 1.768963 0.000000 5.053502 2.847270 2.716148 2.190314 4.134578 4.496662 2.781561 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0.78418 0.80321 0.82823 0.86429 0.90255 0.93849 0.94185 0.96052 0.96762 1.00033 1.02845 1.04678 1.06355 1.07449 1.09363 1.09871 1.10157 1.12187 1.12702 1.14202 1.14534 1.15444 1.17371 1.20701 1.25685 1.28066 1.29416 1.30957 1.37240 1.40663 1.46866 1.76421 22.47375 22.51244 22.60478 22.63364 22.64143 22.65071 22.66170 22.68000 31.38860 31.58659 41.55298 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 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0.02034 0.23917 0.24235 1.15990 0.83011 0.89463 0.86877 0.92015 0.77985 1.15934 -0.00711 0.23473 0.23191 1.17446 0.81396 0.74860 0.44626 0.77690 0.87465 0.88452 0.01166 0.02367 0.02661 1.17457 0.81385 0.76460 0.43051 0.82918 0.90490 0.74392 0.06366 0.03760 0.02064 1.17428 0.81420 0.72875 0.60893 0.88870 0.87037 0.90834 0.16337 0.05784 0.15807 1.17423 0.81429 0.72836 0.68178 0.92669 0.86342 0.93098 0.22223 0.13267 0.22893 1.17423 0.81428 0.72823 0.68067 0.90209 0.90027 0.91823 0.19716 0.18505 0.21234 1.17421 0.81426 0.72710 0.68149 0.92635 0.93179 0.86856 0.21527 0.24220 0.13743 1.17421 0.81427 0.72908 0.68040 0.93394 0.85945 0.93656 0.23208 0.12724 0.24338 1.17420 0.81436 0.72450 0.68089 0.92321 0.86308 0.94034 0.22632 0.13076 0.24511 0.51028 0.28227 0.51155 0.28584 0.51163 0.25406 0.51294 0.27363 0.51340 0.25881 0.51428 0.26192 0.51211 0.25573 0.51326 0.27380 0.51122 0.25638 0.51392 0.27476 0.51259 0.26418 0.50949 0.25262 0.51120 0.25945 0.51288 0.26511 0.50809 0.23816 0.51537 0.27051 0.51421 0.26806 0.48456 0.16505 -1.6557 0.8860 -0.3678 1.9135 -66.4381 -67.1946 -70.4771 2.6718 -3.1250 1.4463 1.5985 0.8420 -2.4405 2.6718 -3.1250 1.4463 -11.0075 13.2266 16.6057 2.6725 3.2399 -8.4698 -1.2889 5.7216 3.0794 1.6487 -1952.6325 -647.1387 -375.3032 -24.8831 4.8196 -40.7938 -27.4267 21.2699 -26.2226 -436.5748 -420.1282 -169.9536 -5.8049 10.6758 -10.7501 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 0 140.09839999999997 AuxInfo=1/0/N:11,7,8,9,10,6,4,5,2,3,1/E:(2,3,4)/CRV:9.2,10.2/rA:29ON2N2CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s5;s4;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.519749 0.000000 2.462591 1.282270 0.000000 4.019775 1.513137 2.385394 0.000000 1.450330 2.318860 1.529464 3.745036 0.000000 2.468479 3.377125 2.474764 4.655415 1.553449 0.000000 4.595474 2.429116 3.402019 1.550837 4.570475 5.180927 0.000000 4.588065 2.428842 3.403136 1.551169 4.565316 5.769105 2.543391 0.000000 4.968871 2.559347 2.728759 1.542069 4.258162 4.944852 2.554977 2.555026 0.000000 2.450370 3.345080 2.453390 4.618496 1.541217 2.565847 5.740525 5.132699 4.911080 0.000000 2.976585 3.540200 3.048848 4.634653 2.592275 1.540478 4.678523 5.917516 5.061489 3.954078 0.000000 2.722433 4.268395 3.417826 5.641579 2.146662 1.106494 6.168903 6.641001 6.000719 2.739590 2.179277 0.000000 3.406625 3.796498 2.663464 4.867680 2.172029 1.106600 5.508791 6.054531 4.804571 2.774295 2.192143 1.785170 0.000000 4.330498 2.613098 3.765457 2.199269 4.654318 5.332230 1.104052 2.788428 3.515634 5.884790 4.747485 6.207348 5.860596 0.000000 5.666414 3.403829 4.345746 2.186604 5.610401 6.227698 1.104712 2.786336 2.825626 6.698539 5.712098 7.239512 6.473531 1.793845 0.000000 4.664182 2.734274 3.399140 2.201528 4.494116 4.767971 1.104688 3.512434 2.787809 5.795056 4.045956 5.785086 5.030641 1.791351 1.792332 0.000000 4.640551 2.727188 3.395938 2.202066 4.476808 5.807245 3.512328 1.104466 2.794210 4.706183 6.233359 6.614771 6.008084 3.801284 3.805401 4.370852 0.000000 4.333363 2.620184 3.775298 2.199895 4.660093 5.921647 2.782079 1.104061 3.516227 5.298314 5.992752 6.692815 6.391672 2.570897 3.128211 3.800248 1.791461 0.000000 5.662207 3.403942 4.343636 2.186181 5.604647 6.729192 2.792325 1.104679 2.818215 6.175365 6.776745 7.649424 6.945768 3.148166 2.579276 3.806459 1.791963 1.793642 0.000000 5.014782 2.838575 2.696734 2.197697 4.148968 4.485465 2.807502 3.521635 1.103550 4.939415 4.471915 5.579966 4.217219 3.808749 3.189863 2.586462 3.806935 4.369643 3.834397 0.000000 5.981252 3.497568 3.821553 2.174135 5.349097 6.019052 2.803198 2.805096 1.104988 5.984026 6.026105 7.086355 5.858733 3.822957 2.622580 3.134330 3.146962 3.821242 2.616343 1.795133 0.000000 5.012971 2.840588 2.701221 2.198190 4.148555 4.965786 3.521868 2.806119 1.103570 4.450812 5.404707 5.950520 4.715238 4.369309 3.839345 3.803350 2.591833 3.811972 3.176683 1.778947 1.794906 0.000000 2.688397 4.236188 3.419330 5.604622 2.162741 2.818395 6.625101 6.087010 5.983689 1.103032 4.237819 2.535862 3.154164 6.656773 7.628049 6.638313 5.675142 6.127469 7.157037 5.964439 7.064081 5.552697 0.000000 3.412437 3.810808 2.691646 4.878523 2.194263 2.804294 6.077075 5.498791 4.819202 1.103734 4.260007 3.071650 2.556608 6.402643 6.968304 6.048097 5.002038 5.861341 6.458069 4.741883 5.871083 4.223501 1.799882 0.000000 2.704701 3.292013 2.703869 4.438077 2.184922 3.522366 5.695473 4.617491 4.834768 1.103400 4.768823 3.757267 3.776336 5.794551 6.580070 5.956787 4.037937 4.737605 5.657043 5.106046 5.835086 4.280927 1.789007 1.798764 0.000000 2.619585 3.590760 3.426942 4.768212 2.814798 2.182716 4.657701 5.900756 5.499353 4.242598 1.103564 2.542678 3.104423 4.467014 5.722643 4.144679 6.295643 5.772270 6.787493 5.065731 6.434829 5.905237 4.415310 4.790430 4.928259 0.000000 3.963030 4.618150 4.050141 5.632457 3.542361 2.187554 5.576523 6.973181 5.921986 4.748420 1.104775 2.499389 2.556023 5.675600 6.558530 4.814663 7.295282 7.074695 7.794895 5.200596 6.848567 6.272200 4.896891 4.930775 5.664698 1.789806 0.000000 3.407931 3.129910 2.774646 3.928224 2.910948 2.202626 3.833033 5.343507 4.248222 4.331404 1.105394 3.109222 2.541099 4.066597 4.801193 3.078073 5.765927 5.534098 6.089776 3.576218 5.132288 4.744126 4.849076 4.531355 5.025201 1.791214 1.785200 0.000000 1.013389 1.846835 2.300321 3.248332 1.962264 3.079187 3.742612 3.736073 4.403950 3.051846 3.285713 3.568817 3.933683 3.396158 4.786688 3.961278 3.939468 3.398609 4.784805 4.579503 5.334012 4.578175 3.520128 3.939034 3.063055 2.873677 4.355752 3.416910 0.000000 1.6349106 0.6481376 0.5858804 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= 144 144 144 144 144 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 5253 NPrTT= 25936 LenC2= 5038 LenP2D= 17170. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 3.74D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 145 145 145 145 145 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -499.318639753949 -499.443670927995 -0.125031174046 -499.628322089041 -0.184651161046 -499.656416924225 -0.028094835185 -499.659599803418 -0.003182879193 -499.661095713847 -0.001495910430 -499.661164880547 -0.000069166699 -499.661170409560 -0.000005529014 -499.661131995207 0.000038414353 -499.661132161962 -0.000000166755 -499.661132186673 -0.000000024711 -499.661132207206 -0.000000020533 -499.661132208996 -0.000000001790 -499.661132209245 -0.000000000249 -499.661132209275 -0.000000000030 -499.661132209261 0.000000000014 -499.661132209 16 4.975226627679e+02 -2.516778584762e+03 8.431942407342e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255042. IVT= 84308 IEndB= 84308 NGot= 939524096 MDV= 881857243 LenX= 881857243 LenY= 881835486 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.51402343e-01 3.48573578e-01 -1.44715559e-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 8 7 7 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 1 0.012857161 -0.010008983 0.015858982 -0.017997601 -0.005394459 0.049839330 0.020225712 0.005597863 -0.055652203 -0.002613671 0.002932647 -0.007989338 0.002928191 0.001414378 0.005390324 0.002105725 0.005330302 -0.006722695 0.002236164 -0.003066907 0.005272572 0.000019505 0.000692937 0.005263107 0.006427746 0.000040234 -0.004606697 -0.000131601 0.006101116 -0.007474496 -0.001715035 -0.006076530 0.004672064 -0.003317528 0.001353099 0.001164665 -0.001356007 0.000847010 0.001250297 0.001323410 0.001313963 0.004886880 -0.006783250 0.000532239 -0.002104448 0.004034772 -0.002400793 -0.004080535 0.002203821 0.005340466 -0.003336228 0.002147048 -0.001575542 0.004611384 -0.005822154 -0.002658902 -0.002511575 0.003505845 -0.003062182 -0.001265586 -0.007517840 -0.001876054 0.001312717 0.001473907 0.005701886 -0.000629326 0.004294895 -0.002698287 0.001027306 -0.000966378 0.000920978 -0.005641059 -0.006171571 0.001072787 0.004303091 0.000918836 0.000349745 0.002063214 0.004901443 -0.002944479 -0.003688404 -0.005147633 -0.001065256 -0.003401054 -0.012063913 0.003286724 0.002187709 0.055652203 0.009661835 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -499.673350398789 -499.673411858143 -0.000061459353 -499.673411841651 0.000000016492 -499.673453156748 -0.000041315097 -499.673453023233 0.000000133515 -499.673453271949 -0.000000248715 -499.673453297860 -0.000000025912 -499.673453319277 -0.000000021417 -499.673453319555 -0.000000000279 -499.673453319586 -0.000000000031 -499.673453319587 -0.000000000001 -499.673453320 11 4.971380987671e+02 -2.517503935835e+03 8.437061357650e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255042. IVT= 84308 IEndB= 84308 NGot= 939524096 MDV= 881857243 LenX= 881857243 LenY= 881835486 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= 10731 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 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 -18.737557 -14.051391 -14.047753 -9.974508 -9.951777 -9.894694 -9.894649 -9.892480 -9.886708 -9.884063 -9.875218 -0.967934 -0.903329 -0.761109 -0.713881 -0.659018 -0.628800 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 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 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 N 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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 1.13233 0.85945 0.94188 0.92215 1.13237 1.30777 1.00544 0.37638 0.50841 0.28264 1.15999 0.83012 0.89719 0.85688 0.92899 0.80216 1.10067 0.10358 0.25066 0.23176 1.16013 0.82990 0.91140 0.90338 0.91235 0.77385 1.10335 0.03872 0.22054 0.21203 1.17449 0.81397 0.74720 0.45305 0.76596 0.87270 0.88521 0.02689 0.02809 0.02915 1.17458 0.81384 0.75993 0.45739 0.81921 0.90764 0.73754 0.03175 0.06388 0.03205 1.17431 0.81424 0.72882 0.60523 0.88859 0.85988 0.90897 0.16644 0.05428 0.15366 1.17426 0.81430 0.72716 0.68985 0.92218 0.85515 0.92725 0.21666 0.12663 0.22488 1.17426 0.81430 0.72719 0.68910 0.89735 0.89976 0.90743 0.18861 0.18727 0.19522 1.17424 0.81427 0.72662 0.68949 0.92071 0.92978 0.86221 0.21137 0.23612 0.13264 1.17424 0.81428 0.72897 0.68283 0.92861 0.85423 0.93072 0.23739 0.12881 0.20952 1.17423 0.81437 0.72344 0.68910 0.91634 0.86082 0.93195 0.22428 0.13593 0.23966 0.51135 0.27991 0.51191 0.28326 0.50920 0.26249 0.50902 0.27984 0.51019 0.26733 0.51023 0.26540 0.50925 0.26238 0.50904 0.27984 0.50893 0.26419 0.50971 0.28436 0.50889 0.26358 0.50775 0.26421 0.50862 0.27507 0.50898 0.26476 0.50758 0.24872 0.51087 0.27413 0.51132 0.27864 0.45805 0.17963 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 O N N 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 H -0.468822 -0.161995 -0.065651 0.203298 0.202176 -0.354407 -0.678320 -0.680485 -0.697450 -0.689594 -0.710123 0.208736 0.204833 0.228319 0.211148 0.222480 0.224369 0.228364 0.211117 0.226884 0.205927 0.227533 0.228035 0.216310 0.226261 0.243702 0.214997 0.210042 0.362317 0.00000 -8.83621681e-01 -1.31931878e-01 -4.81098048e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2459 -0.3353 -1.2228 2.5792 -65.3506 -68.1571 -73.3873 0.8416 -5.0867 -0.6924 3.6144 0.8079 -4.4223 0.8416 -5.0867 -0.6924 -8.5522 7.3601 7.5759 1.8072 -0.4483 -8.5986 -6.8453 -2.7926 1.4923 -2.1426 -1855.4800 -676.6263 -396.1514 -48.7361 12.2576 -67.2360 -13.5818 7.2428 -25.5121 -428.5434 -411.7555 -178.4595 -6.7432 8.8644 -26.1445 0 -499.6734533 4.542E-9 3.415E-5 2.6871973,0.6006467,-3.287844,0.6257115,-3.7818592,-0.5148184 C01 [X(C8H18N2O1)] -0.8836217 -0.1319319 -0.481098 @ -0.000081534 -0.000012080 0.000019241 0.000021083 -0.000040446 -0.000002145 0.000053849 0.000045333 -0.000011136 -0.000021980 0.000092693 0.000007503 0.000009605 -0.000150724 -0.000077426 -0.000056265 0.000116807 0.000051997 -0.000008005 -0.000052795 -0.000004137 0.000006255 -0.000070237 -0.000026388 -0.000002053 -0.000041702 0.000026330 -0.000003932 0.000067028 -0.000011614 0.000017681 -0.000038408 0.000011665 0.000015302 0.000002293 -0.000003304 0.000028316 -0.000006815 0.000006214 -0.000002812 -0.000002066 -0.000002803 -0.000008723 -0.000000521 -0.000011715 0.000005605 0.000006017 -0.000017941 -0.000003529 0.000013673 -0.000000687 -0.000003800 -0.000001917 0.000005664 -0.000011558 0.000005700 0.000001711 0.000003410 0.000013105 -0.000005608 -0.000010240 0.000008744 -0.000012495 -0.000002587 0.000021770 -0.000005979 0.000026020 0.000017276 0.000020118 0.000002482 -0.000007884 0.000016908 -0.000009989 -0.000022857 0.000025890 0.000001543 0.000011342 -0.000007328 -0.000008430 0.000009804 -0.000013696 -0.000018300 0.000001879 -0.000007314 0.000062587 0.000014988 0.000028475 140.09839999999997 AuxInfo=1/0/N:11,7,8,9,10,6,4,5,2,3,1/E:(2,3,4)/CRV:9.2,10.2/rA:29ON2N2CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s5;s4;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000093314 EM64L-G09RevD.01 5-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C8H18N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 140.09839999999997 0 1 AuxInfo=1/0/N:11,7,8,9,10,6,4,5,2,3,1/E:(2,3,4)/CRV:9.2,10.2/rA:29ON2N2CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s5;s4;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31324.inp" -scrdir="/scratch/" chk=000093314-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 000093314 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 16 14 14 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 1 15.9949146 14.0030740 14.0030740 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 1.0078250 0 2 2 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 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 (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| 0.000203 0.000048 0.028947 0.008100 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.154010e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 676.9862649430 146 336 146 44 44 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 29 29 29 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 0 140.09839999999997 AuxInfo=1/0/N:11,7,8,9,10,6,4,5,2,3,1/E:(2,3,4)/CRV:9.2,10.2/rA:29ON2N2CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s5;s4;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.519749 0.000000 2.462591 1.282269 0.000000 4.019775 1.513137 2.385394 0.000000 1.450331 2.318861 1.529464 3.745036 0.000000 2.468479 3.377125 2.474764 4.655415 1.553450 0.000000 4.595473 2.429115 3.402018 1.550837 4.570475 5.180926 0.000000 4.588065 2.428841 3.403135 1.551168 4.565315 5.769105 2.543392 0.000000 4.968870 2.559347 2.728758 1.542069 4.258161 4.944852 2.554977 2.555026 0.000000 2.450370 3.345080 2.453390 4.618496 1.541217 2.565848 5.740525 5.132699 4.911080 0.000000 2.976585 3.540200 3.048848 4.634653 2.592275 1.540478 4.678523 5.917516 5.061488 3.954079 0.000000 2.722433 4.268396 3.417826 5.641580 2.146662 1.106494 6.168902 6.641001 6.000719 2.739590 2.179277 0.000000 3.406626 3.796498 2.663465 4.867681 2.172029 1.106601 5.508791 6.054532 4.804572 2.774295 2.192143 1.785170 0.000000 4.330497 2.613098 3.765456 2.199269 4.654318 5.332230 1.104052 2.788428 3.515634 5.884790 4.747485 6.207348 5.860597 0.000000 5.666414 3.403829 4.345746 2.186604 5.610401 6.227697 1.104713 2.786336 2.825626 6.698539 5.712097 7.239512 6.473532 1.793845 0.000000 4.664183 2.734274 3.399140 2.201528 4.494117 4.767971 1.104688 3.512434 2.787809 5.795056 4.045956 5.785087 5.030642 1.791352 1.792331 0.000000 4.640551 2.727188 3.395937 2.202066 4.476808 5.807244 3.512328 1.104466 2.794210 4.706183 6.233358 6.614771 6.008084 3.801284 3.805402 4.370852 0.000000 4.333362 2.620183 3.775297 2.199894 4.660092 5.921647 2.782079 1.104061 3.516226 5.298313 5.992752 6.692815 6.391672 2.570897 3.128212 3.800248 1.791460 0.000000 5.662207 3.403942 4.343636 2.186181 5.604647 6.729192 2.792326 1.104679 2.818215 6.175366 6.776745 7.649425 6.945768 3.148166 2.579277 3.806460 1.791964 1.793642 0.000000 5.014782 2.838576 2.696734 2.197698 4.148968 4.485465 2.807502 3.521635 1.103551 4.939416 4.471914 5.579966 4.217219 3.808750 3.189863 2.586462 3.806935 4.369643 3.834398 0.000000 5.981252 3.497568 3.821553 2.174135 5.349097 6.019052 2.803199 2.805095 1.104988 5.984026 6.026104 7.086355 5.858733 3.822957 2.622580 3.134330 3.146962 3.821241 2.616343 1.795133 0.000000 5.012970 2.840588 2.701220 2.198190 4.148554 4.965786 3.521868 2.806118 1.103569 4.450811 5.404706 5.950520 4.715238 4.369308 3.839345 3.803350 2.591833 3.811972 3.176683 1.778948 1.794906 0.000000 2.688398 4.236188 3.419331 5.604623 2.162741 2.818396 6.625102 6.087010 5.983689 1.103032 4.237819 2.535862 3.154164 6.656773 7.628049 6.638314 5.675143 6.127470 7.157038 5.964440 7.064081 5.552697 0.000000 3.412438 3.810809 2.691646 4.878523 2.194263 2.804295 6.077075 5.498790 4.819201 1.103734 4.260007 3.071651 2.556608 6.402642 6.968304 6.048098 5.002038 5.861340 6.458070 4.741883 5.871083 4.223501 1.799882 0.000000 2.704702 3.292012 2.703869 4.438077 2.184922 3.522367 5.695473 4.617491 4.834768 1.103400 4.768823 3.757267 3.776336 5.794550 6.580069 5.956787 4.037936 4.737604 5.657043 5.106046 5.835086 4.280927 1.789007 1.798763 0.000000 2.619584 3.590760 3.426941 4.768212 2.814798 2.182715 4.657700 5.900755 5.499352 4.242598 1.103564 2.542678 3.104422 4.467013 5.722642 4.144679 6.295642 5.772269 6.787493 5.065730 6.434828 5.905236 4.415310 4.790430 4.928259 0.000000 3.963029 4.618150 4.050141 5.632458 3.542361 2.187553 5.576523 6.973181 5.921985 4.748420 1.104775 2.499389 2.556023 5.675600 6.558530 4.814663 7.295282 7.074695 7.794895 5.200596 6.848566 6.272200 4.896890 4.930775 5.664697 1.789806 0.000000 3.407931 3.129910 2.774646 3.928224 2.910947 2.202625 3.833032 5.343507 4.248221 4.331404 1.105394 3.109221 2.541099 4.066597 4.801192 3.078073 5.765926 5.534097 6.089776 3.576218 5.132288 4.744126 4.849076 4.531355 5.025201 1.791214 1.785200 0.000000 1.013388 1.846835 2.300321 3.248333 1.962264 3.079187 3.742612 3.736073 4.403950 3.051847 3.285713 3.568817 3.933684 3.396158 4.786689 3.961279 3.939467 3.398608 4.784805 4.579504 5.334012 4.578174 3.520128 3.939034 3.063054 2.873677 4.355752 3.416909 0.000000 C8H18N2O 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 0 140.09839999999997 AuxInfo=1/0/N:11,7,8,9,10,6,4,5,2,3,1/E:(2,3,4)/CRV:9.2,10.2/rA:29ON2N2CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s5;s4;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6349106 0.6481376 0.5858804 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= 5253 NPrTT= 25936 LenC2= 5038 LenP2D= 17170. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 3.74D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -499.338357527368 -499.374814194548 -0.036456667180 -499.334863452838 0.039950741710 -499.228352908464 0.106510544374 -499.669367766859 -0.441014858395 -499.671805717425 -0.002437950566 -499.672740314571 -0.000934597147 -499.673133117309 -0.000392802738 -499.673349822789 -0.000216705479 -499.673355080786 -0.000005257997 -499.673356325784 -0.000001244998 -499.673450967097 -0.000094641313 -499.673451120577 -0.000000153480 -499.673451104460 0.000000016117 -499.673451128842 -0.000000024382 -499.673451131967 -0.000000003125 -499.673451132070 -0.000000000103 -499.673451132108 -0.000000000039 -499.673451132108 0.000000000001 -499.673451132 19 4.971381019989e+02 -2.517504054844e+03 8.437062367704e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255290. IVT= 84556 IEndB= 84556 NGot= 939524096 MDV= 881856995 LenX= 881856995 LenY= 881835238 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= 10731 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59179152. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 4.99D-15 1.11D-09 XBig12= 1.61D+02 6.24D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 4.99D-15 1.11D-09 XBig12= 4.08D+01 1.58D+00. 87 vectors produced by pass 2 Test12= 4.99D-15 1.11D-09 XBig12= 4.93D-02 2.86D-02. 87 vectors produced by pass 3 Test12= 4.99D-15 1.11D-09 XBig12= 7.84D-06 2.43D-04. 35 vectors produced by pass 4 Test12= 4.99D-15 1.11D-09 XBig12= 6.89D-10 5.65D-06. 3 vectors produced by pass 5 Test12= 4.99D-15 1.11D-09 XBig12= 4.46D-14 2.76D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 386 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 136.332 -4.013 97.933 4.514 -1.369 93.968 211.037 -10.185 143.446 13.237 -2.480 167.648 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1162.100S Thu Oct 5 02:42:59 2017 -18.73755 -14.05139 -14.04774 -9.97451 -9.95178 -9.89470 -9.89465 -9.89248 -9.88671 -9.88407 -9.87522 -0.96793 -0.90333 -0.76111 -0.71388 -0.65902 -0.62880 -0.62664 -0.61122 -0.56257 -0.51010 -0.47925 -0.44527 -0.41774 -0.41373 -0.39610 -0.38572 -0.38098 -0.37823 -0.35879 -0.34911 -0.34375 -0.33760 -0.33079 -0.32616 -0.31896 -0.30578 -0.30256 -0.29447 -0.29206 -0.28479 -0.26606 -0.20750 -0.19459 -0.09031 0.07160 0.08349 0.09628 0.10614 0.11200 0.11504 0.11808 0.12637 0.13389 0.14050 0.14871 0.15490 0.15635 0.15954 0.16071 0.17346 0.17725 0.18357 0.19324 0.19510 0.19971 0.20280 0.20889 0.21609 0.21821 0.23356 0.23653 0.25488 0.25944 0.27064 0.27700 0.27730 0.28963 0.29872 0.30945 0.32011 0.34311 0.36057 0.36473 0.37234 0.37427 0.37984 0.40203 0.40797 0.41881 0.44501 0.45408 0.46321 0.47930 0.48926 0.51244 0.57129 0.59447 0.63203 0.67503 0.68687 0.75857 0.76497 0.79652 0.81056 0.84171 0.86421 0.89609 0.93097 0.94045 0.95553 0.96695 0.97183 1.01331 1.04666 1.05701 1.06788 1.07799 1.08769 1.10363 1.11779 1.12619 1.13765 1.13985 1.15767 1.17240 1.19231 1.22863 1.27687 1.28785 1.30021 1.33928 1.40130 1.44753 1.77953 22.47126 22.50255 22.60402 22.62537 22.63415 22.64498 22.64876 22.66320 31.38829 31.53309 41.57126 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 O N N 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 H -0.468803 -0.161990 -0.065612 0.203216 0.202088 -0.354356 -0.678427 -0.680477 -0.697302 -0.689608 -0.710145 0.208740 0.204831 0.228345 0.211178 0.222505 0.224353 0.228390 0.211111 0.226859 0.205908 0.227495 0.228059 0.216331 0.226245 0.243695 0.215001 0.210057 0.362313 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N N C C C C C C C C -0.106490 -0.161990 -0.065612 0.203216 0.202088 0.059216 -0.016399 -0.016622 -0.037040 -0.018973 -0.041393 0.00000 -8.80260146e-01 1.18197045e-01 4.90874094e-01 1.36331606e+02 -4.01331765e+00 9.79329248e+01 4.51370714e+00 -1.36944521e+00 9.39684361e+01 -12.7719 -7.9533 -0.0010 -0.0006 0.0001 8.0669 32.3131 60.0928 92.3419 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.5134 60.0106 92.2906 118.3083 134.6969 171.4105 203.1421 207.7435 216.4262 235.9590 245.6989 270.3288 296.7640 336.3850 344.2594 364.7716 382.6356 418.5749 471.4994 525.1654 563.0612 571.0993 616.6575 724.3712 760.0951 800.2585 833.7525 890.7620 917.7377 924.1203 925.8202 950.7903 996.1059 1013.2588 1027.4310 1030.9598 1052.2459 1114.2407 1150.6511 1184.3427 1203.9393 1227.5328 1255.1990 1277.4198 1322.2187 1370.6553 1372.1266 1374.8724 1376.3302 1382.4349 1398.6861 1443.7181 1447.8943 1459.1175 1460.8951 1463.5144 1466.0485 1468.3465 1469.5090 1472.0886 1477.5554 1488.4445 1493.0742 2984.9074 2985.7475 2987.2629 2993.6009 2995.2777 2998.5119 3052.6946 3079.3435 3085.5653 3087.7766 3090.4334 3092.9406 3094.9757 3096.8464 3098.1729 3102.1373 3107.5557 3189.3912 2.9143 2.7581 1.9592 3.3579 3.0519 1.0185 1.2563 1.1086 2.4104 1.0619 1.1000 3.0016 2.5886 2.3960 3.0290 3.1315 2.5246 2.4295 2.6536 2.7879 3.6204 4.3949 1.3221 4.6121 1.5987 2.5477 2.4127 3.5662 2.3258 1.6084 1.6606 1.2052 1.3671 1.3911 1.4036 1.4868 3.0183 1.9400 2.9263 2.5058 2.3927 3.0891 2.6637 1.3380 1.5207 1.2006 1.2461 1.2665 1.2141 1.2772 1.2223 1.0847 1.0487 1.0562 1.1202 1.0554 1.4070 1.3310 1.0534 1.0518 1.5708 1.0804 1.0708 1.0344 1.0356 1.0346 1.0357 1.0455 1.0481 1.1012 1.0996 1.1007 1.1003 1.1007 1.0999 1.1003 1.0994 1.0991 1.1006 1.1002 1.0622 0.0016 0.0059 0.0098 0.0277 0.0326 0.0176 0.0305 0.0282 0.0665 0.0348 0.0391 0.1292 0.1343 0.1597 0.2115 0.2455 0.2178 0.2508 0.3476 0.4530 0.6763 0.8445 0.2962 1.4259 0.5442 0.9613 0.9882 1.6672 1.1542 0.8093 0.8386 0.6419 0.7992 0.8415 0.8729 0.9311 1.9690 1.4191 2.2827 2.0708 2.0434 2.7425 2.4726 1.2864 1.5664 1.3289 1.3822 1.4105 1.3550 1.4381 1.4089 1.3321 1.2953 1.3249 1.4086 1.3319 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