Gaussian 09 GINC-KIMIK2032 CBGUSER 000018772 EM64L-G09RevD.01 25-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 190.13389999999993 0 1 AuxInfo=1/0/N:7,8,9,10,12,13,5,14,4,6,11,15,3,1,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,14.1/rA:32O1ONCCC3CCC3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;s2;;s4;s5;s4;s4;s6;s6;;s9s11;s10s11;s11;s1s3s14;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s14;s14;s3;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25306.inp" -scrdir="/scratch/" chk=000018772.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000018772 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 13 14 14 14 15 3 32 15 31 5 7 8 16 6 17 18 9 10 19 20 21 22 23 24 12 25 13 26 12 13 14 27 28 15 29 30 1.2285 1.4011 0.9722 1.3747 1.0136 1.5412 1.5308 1.5307 1.097 1.5093 1.0983 1.0985 1.386 1.386 1.0944 1.0949 1.0959 1.096 1.0943 1.0951 1.3949 1.086 1.3949 1.0861 1.3949 1.3948 1.4913 1.0867 1.0868 1.5216 1.0979 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 2 15 5 5 5 7 7 8 4 4 4 6 6 17 5 5 9 4 4 4 19 19 20 4 4 4 22 22 23 6 6 12 6 6 13 12 12 13 9 9 11 10 10 11 11 11 11 15 15 29 1 1 3 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 32 15 31 31 7 8 16 8 16 16 6 17 18 17 18 18 9 10 10 19 20 21 20 21 21 22 23 24 23 24 24 12 25 25 13 26 26 13 14 14 11 27 27 11 28 28 15 29 30 29 30 30 3 14 14 100.1887 115.9151 116.887 126.5965 112.0257 109.7886 107.9626 109.6716 108.7802 108.5294 113.8455 109.9486 109.1112 109.5547 108.9594 105.043 119.3551 119.3583 121.2866 112.7077 111.0015 109.8767 108.8171 106.8828 107.3325 109.837 112.6914 111.258 106.8285 107.2735 108.7147 119.3527 121.3552 119.2911 119.3596 121.3487 119.2904 120.0015 119.9969 120.0016 120.0007 119.3059 120.6934 119.999 119.273 120.728 113.8593 110.2534 109.6009 107.0796 110.6574 104.994 124.9531 122.9694 112.0775 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 32 32 2 2 31 31 7 7 7 8 8 8 16 16 16 5 5 5 8 8 8 16 16 16 5 5 5 7 7 7 16 16 16 4 4 17 17 18 18 5 5 10 10 5 5 9 9 6 6 25 25 6 6 26 26 13 13 14 14 12 12 14 14 12 12 12 13 13 13 11 11 29 29 30 30 2 2 3 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 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 3 3 15 15 15 15 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 31 1 14 1 14 6 17 18 6 17 18 6 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 9 10 9 10 9 10 12 25 12 25 13 26 13 26 11 27 11 27 11 28 11 28 9 27 9 27 10 28 10 28 15 29 30 15 29 30 1 3 1 3 1 3 -95.606 92.6894 -0.0025 -179.9642 170.7745 -9.1872 -56.2784 -179.6269 65.6659 65.8268 -57.5217 -172.2289 -176.0295 60.622 -54.0852 69.0293 -53.3266 -171.8893 -53.1427 -175.4986 65.9387 -171.6993 65.9447 -52.618 170.595 -70.4296 51.9711 -65.9086 53.0668 175.4676 52.8032 171.7785 -65.8207 89.9643 -89.998 -146.4731 33.5646 -32.0638 147.9739 -179.9775 0.3712 -0.0159 -179.6673 179.973 -0.4479 0.0114 179.5906 0.0105 179.9505 179.6691 -0.3908 -0.0015 -179.9872 -179.5894 0.4249 -0.0009 -179.9401 179.9805 0.0413 -0.0036 179.9818 -179.985 0.0004 -89.9777 149.6572 34.5617 90.0037 -30.3614 -145.4569 -59.9959 119.9666 62.1365 -117.901 176.0333 -4.0042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 192 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= 7010 LenP2D= 23295. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 7.54D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00274 0.00337 0.00344 0.00403 0.00695 0.01083 0.01433 0.01581 0.01671 0.02137 0.02156 0.02163 0.02181 0.02214 0.02225 0.02267 0.02377 0.03386 0.03976 0.04349 0.04703 0.04852 0.05140 0.05431 0.05478 0.05508 0.05555 0.05572 0.06334 0.09510 0.10024 0.13112 0.13394 0.15728 0.15843 0.15990 0.15999 0.15999 0.16001 0.16011 0.16019 0.16036 0.16082 0.16204 0.17126 0.18324 0.19178 0.20610 0.21698 0.21997 0.22890 0.23338 0.24101 0.24822 0.25129 0.25564 0.27399 0.28733 0.29351 0.29813 0.30054 0.31873 0.33823 0.33881 0.33911 0.33939 0.33989 0.34095 0.34138 0.34207 0.34243 0.34304 0.34399 0.34501 0.35182 0.35208 0.35245 0.35285 0.42311 0.43254 0.45489 0.46249 0.46732 0.47146 0.47821 0.49028 0.50887 0.52482 0.82115 RFO step: Lambda=-3.80810370D-08. 1 2 3 0.00165875 0.00000157 0.00000000 0.00000112 0.00000028 0.00000028 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 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 2.42333 2.71977 1.91614 2.59066 1.92377 2.96295 2.92226 2.92220 2.09957 2.87638 2.09369 2.09396 2.68103 2.68494 2.08892 2.09152 2.08988 2.09004 2.08878 2.09127 2.67019 2.07277 2.66574 2.07266 2.67583 2.68017 2.89088 2.07413 2.07060 2.88083 2.09109 2.09000 1.75105 2.05498 1.95837 2.26114 1.95943 1.95974 1.84148 1.93662 1.88004 1.88049 2.01545 1.87943 1.88024 1.90837 1.90896 1.86556 2.11519 2.11519 2.05280 1.93736 1.94419 1.93058 1.88477 1.88184 1.88281 1.93085 1.93828 1.94452 1.88187 1.88223 1.88370 2.11475 2.08256 2.08585 2.12104 2.07975 2.08236 2.06950 2.10352 2.10998 2.10722 2.08574 2.09015 2.10104 2.10058 2.08152 1.96791 1.92330 1.91898 1.85370 1.92701 1.86947 2.06291 2.18383 2.03645 -0.02773 -3.04160 0.04628 -3.09593 3.03432 -0.10788 -1.09821 3.04734 1.04083 1.09814 -1.03950 -3.04600 -3.14127 1.00427 -1.00224 1.13443 -0.96656 -3.06051 -1.07444 3.10776 1.01380 -3.12887 1.05332 -1.04063 3.06720 -1.12691 0.97359 -1.00728 1.08179 -3.10090 1.04688 3.13595 -1.04674 1.57492 -1.56743 -2.58612 0.55472 -0.54877 2.59206 -3.13361 0.01645 0.00872 -3.12441 3.13581 -0.01507 -0.00651 3.12579 -0.00523 -3.13425 3.12788 -0.00114 0.00075 -3.13072 -3.13153 0.02017 -0.00076 3.12823 -3.12197 0.00702 0.00296 3.13455 3.12409 -0.02751 -2.20313 2.01223 -0.04454 0.95933 -1.10849 3.11792 -1.25571 1.88655 0.85237 -2.28856 2.87334 -0.26759 0.00001 -0.00003 0.00003 0.00000 -0.00002 -0.00003 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00003 -0.00004 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00012 -0.00003 0.00013 0.00011 -0.00004 -0.00006 0.00000 -0.00001 -0.00002 0.00010 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00005 -0.00002 0.00000 -0.00002 -0.00011 -0.00001 0.00001 -0.00005 0.00004 -0.00001 -0.00007 0.00001 0.00000 -0.00008 -0.00001 -0.00004 0.00017 -0.00008 -0.00001 -0.00002 -0.00010 0.00006 0.00008 -0.00002 0.00001 -0.00003 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00004 0.00000 0.00001 -0.00007 0.00001 -0.00001 0.00004 -0.00002 -0.00006 0.00004 0.00001 0.00002 -0.00003 -0.00004 0.00005 0.00000 -0.00001 0.00012 -0.00011 -0.00001 0.00003 -0.00001 0.00003 -0.00008 0.00005 -0.00001 0.00004 0.00016 -0.00001 -0.00005 -0.00013 -0.00004 -0.00002 0.00005 -0.00017 0.00034 0.00016 0.00034 -0.00045 -0.00027 0.00026 0.00031 0.00028 0.00011 0.00017 0.00013 0.00018 0.00023 0.00019 0.00090 0.00089 0.00094 0.00102 0.00101 0.00106 0.00110 0.00108 0.00113 -0.00078 -0.00080 -0.00074 -0.00089 -0.00091 -0.00085 -0.00096 -0.00098 -0.00092 0.00034 0.00037 0.00032 0.00036 0.00029 0.00032 0.00008 0.00001 0.00005 -0.00002 -0.00007 0.00004 -0.00003 0.00007 0.00000 -0.00011 0.00007 -0.00004 -0.00003 -0.00014 -0.00014 -0.00024 -0.00006 0.00004 -0.00010 0.00000 0.00008 0.00018 0.00012 0.00023 -0.00059 -0.00059 -0.00055 -0.00064 -0.00064 -0.00059 -0.00086 -0.00105 -0.00083 -0.00102 -0.00102 -0.00121 0.00005 -0.00006 -0.00003 -0.00006 -0.00001 -0.00005 0.00003 0.00004 0.00000 0.00001 -0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00002 0.00001 -0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00003 0.00004 0.00000 -0.00001 -0.00004 -0.00004 0.00003 0.00011 0.00000 -0.00016 0.00016 0.00007 0.00014 0.00001 -0.00005 -0.00008 -0.00010 0.00001 0.00005 0.00001 -0.00001 -0.00008 0.00001 -0.00003 0.00005 -0.00002 -0.00002 0.00003 -0.00004 -0.00002 0.00005 0.00001 -0.00004 0.00001 0.00002 0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00003 -0.00002 -0.00005 0.00007 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00003 0.00001 -0.00006 0.00006 -0.00001 -0.00004 -0.00006 0.00004 0.00001 -0.00029 -0.00032 0.00030 0.00030 0.00031 0.00031 0.00018 0.00015 0.00010 0.00028 0.00024 0.00020 0.00024 0.00020 0.00016 0.00009 0.00012 0.00012 -0.00011 -0.00008 -0.00008 0.00009 0.00012 0.00011 0.00013 0.00012 0.00012 0.00029 0.00028 0.00028 0.00010 0.00009 0.00009 0.00025 0.00021 0.00033 0.00028 0.00029 0.00024 0.00004 0.00006 0.00009 0.00010 -0.00001 -0.00010 -0.00006 -0.00014 -0.00006 0.00002 -0.00008 0.00000 0.00000 -0.00013 0.00009 -0.00004 0.00001 -0.00007 0.00028 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0.00043 0.00035 0.00099 0.00101 0.00105 0.00092 0.00093 0.00097 0.00119 0.00120 0.00125 -0.00065 -0.00069 -0.00062 -0.00060 -0.00063 -0.00056 -0.00086 -0.00089 -0.00082 0.00059 0.00058 0.00065 0.00064 0.00058 0.00056 0.00013 0.00007 0.00014 0.00008 -0.00008 -0.00006 -0.00009 -0.00007 -0.00007 -0.00009 -0.00001 -0.00004 -0.00003 -0.00027 -0.00005 -0.00029 -0.00005 -0.00003 0.00018 0.00021 0.00010 0.00034 -0.00013 0.00010 -0.00267 -0.00277 -0.00265 -0.00243 -0.00254 -0.00241 -0.00119 -0.00138 -0.00109 -0.00128 -0.00129 -0.00148 2.42325 2.71968 1.91624 2.59070 1.92373 2.96284 2.92228 2.92223 2.09956 2.87649 2.09367 2.09394 2.68099 2.68492 2.08891 2.09152 2.08987 2.09004 2.08877 2.09127 2.67018 2.07276 2.66576 2.07264 2.67581 2.68017 2.89082 2.07411 2.07060 2.88074 2.09110 2.09001 1.75109 2.05499 1.95822 2.26122 1.95949 1.95984 1.84166 1.93648 1.87995 1.88038 2.01536 1.87954 1.88034 1.90833 1.90890 1.86554 2.11514 2.11524 2.05280 1.93733 1.94424 1.93059 1.88474 1.88189 1.88275 1.93082 1.93828 1.94457 1.88186 1.88219 1.88373 2.11477 2.08258 2.08580 2.12102 2.07981 2.08232 2.06946 2.10360 2.10994 2.10722 2.08575 2.09014 2.10107 2.10051 2.08156 1.96794 1.92334 1.91908 1.85375 1.92695 1.86930 2.06281 2.18386 2.03652 -0.02819 -3.04158 0.04674 -3.09529 3.03418 -0.10785 -1.09776 3.04780 1.04121 1.09854 -1.03909 -3.04568 -3.14086 1.00470 -1.00189 1.13542 -0.96556 -3.05946 -1.07352 3.10868 1.01478 -3.12768 1.05452 -1.03938 3.06655 -1.12760 0.97297 -1.00788 1.08116 -3.10146 1.04602 3.13506 -1.04756 1.57551 -1.56686 -2.58547 0.55535 -0.54819 2.59263 -3.13348 0.01652 0.00886 -3.12432 3.13573 -0.01513 -0.00661 3.12571 -0.00530 -3.13435 3.12786 -0.00118 0.00073 -3.13099 -3.13158 0.01989 -0.00082 3.12820 -3.12179 0.00723 0.00306 3.13489 3.12396 -0.02741 -2.20580 2.00946 -0.04719 0.95690 -1.11103 3.11550 -1.25689 1.88517 0.85128 -2.28984 2.87205 -0.26907 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000009 0.007017 0.001659 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.407683e-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 2 2 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 13 14 14 14 15 3 32 15 31 5 7 8 16 6 17 18 9 10 19 20 21 22 23 24 12 25 13 26 12 13 14 27 28 15 29 30 1.2824 1.4392 1.014 1.3709 1.018 1.5679 1.5464 1.5464 1.111 1.5221 1.1079 1.1081 1.4187 1.4208 1.1054 1.1068 1.1059 1.106 1.1053 1.1067 1.413 1.0969 1.4106 1.0968 1.416 1.4183 1.5298 1.0976 1.0957 1.5245 1.1066 1.106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 3 2 2 15 5 5 5 7 7 8 4 4 4 6 6 17 5 5 9 4 4 4 19 19 20 4 4 4 22 22 23 6 6 12 6 6 13 12 12 13 9 9 11 10 10 11 11 11 11 15 15 29 1 1 3 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 32 15 31 31 7 8 16 8 16 16 6 17 18 17 18 18 9 10 10 19 20 21 20 21 21 22 23 24 23 24 24 12 25 25 13 26 26 13 14 14 11 27 27 11 28 28 15 29 30 29 30 30 3 14 14 100.3278 117.7417 112.2066 129.5539 112.267 112.2846 105.5089 110.9601 107.7185 107.7441 115.4767 107.6832 107.7301 109.3413 109.3752 106.8885 121.1915 121.1916 117.6169 111.0023 111.3938 110.6141 107.9891 107.8212 107.8772 110.6296 111.0555 111.4126 107.8234 107.8439 107.9283 121.166 119.3221 119.5102 121.5266 119.161 119.3104 118.5733 120.523 120.8931 120.7347 119.5043 119.757 120.3808 120.3545 119.2622 112.7532 110.1969 109.9496 106.2091 110.4093 107.1127 118.1958 125.1241 116.6801 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 32 32 2 2 31 31 7 7 7 8 8 8 16 16 16 5 5 5 8 8 8 16 16 16 5 5 5 7 7 7 16 16 16 4 4 17 17 18 18 5 5 10 10 5 5 9 9 6 6 25 25 6 6 26 26 13 13 14 14 12 12 14 14 12 12 12 13 13 13 11 11 29 29 30 2 2 3 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 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 3 3 15 15 15 15 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 31 1 14 1 14 6 17 18 6 17 18 6 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 9 10 9 10 9 10 12 25 12 25 13 26 13 26 11 27 11 27 11 28 11 28 9 27 9 27 10 28 10 28 15 29 30 15 29 30 1 3 1 3 1 -1.5887 -174.271 2.6515 -177.3838 173.854 -6.1814 -62.9225 174.5997 59.6353 62.919 -59.5587 -174.5231 -179.9818 57.5405 -57.4239 64.998 -55.3799 -175.3545 -61.5608 178.0613 58.0867 -179.2712 60.3509 -59.6237 175.7378 -64.5671 55.7824 -57.7131 61.982 -177.6685 59.9816 179.6768 -59.9737 90.2362 -89.8074 -148.1735 31.7829 -31.4421 148.5143 -179.5427 0.9426 0.4994 -179.0153 179.6689 -0.8635 -0.3732 179.0944 -0.2997 -179.5793 179.2141 -0.0656 0.0432 -179.3773 -179.4236 1.1559 -0.0438 179.2341 -178.8756 0.4023 0.1698 179.5965 178.9971 -1.5762 -126.23 115.2924 -2.552 54.9656 -63.512 178.6435 -71.9466 108.0915 48.8371 -131.1248 164.6302 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 190.13389999999993 AuxInfo=1/0/N:7,8,9,10,12,13,5,14,4,6,11,15,3,1,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,14.1/rA:32O1ONCCC3CCC3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;s2;;s4;s5;s4;s4;s6;s6;;s9s11;s10s11;s11;s1s3s14;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s14;s14;s3;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.702684 0.000000 2.309483 1.401104 0.000000 6.913790 8.615428 7.880977 0.000000 6.630119 8.380991 7.438315 1.541207 0.000000 5.250224 7.001465 5.994994 2.556184 1.509296 0.000000 6.651511 7.943165 7.340960 1.530764 2.547172 3.028591 0.000000 6.492994 8.488470 7.868918 1.530662 2.513079 3.078694 2.502730 0.000000 5.028381 6.288598 5.243058 3.369062 2.499983 1.385994 3.236078 4.125539 0.000000 4.579752 6.728766 5.729171 3.369372 2.499990 1.385954 4.022254 3.267114 2.415987 0.000000 3.052746 4.680747 3.492278 5.102391 4.281073 2.771777 5.095398 5.210345 2.416073 2.415907 0.000000 4.009700 5.087055 3.938982 4.597748 3.781762 2.400444 4.347127 5.087972 1.394908 2.789686 1.394924 0.000000 3.430340 5.622079 4.566112 4.597974 3.781802 2.400484 4.960203 4.420560 2.789805 1.394898 1.394765 2.415960 0.000000 2.420505 3.698420 2.403618 6.548486 5.772365 4.263069 6.430614 6.558249 3.781777 3.781675 1.491292 2.499962 2.499886 0.000000 1.228450 2.352933 1.374660 7.010045 6.537336 5.072979 6.682970 6.846879 4.585410 4.585523 2.524876 3.355297 3.355471 1.521617 0.000000 8.008733 9.689855 8.954708 1.096969 2.149754 3.473780 2.151227 2.147898 4.264849 4.305822 6.132219 5.569164 5.600602 7.596074 8.099819 0.000000 7.120822 9.082887 8.096748 2.176366 1.098288 2.143329 3.494210 2.732815 3.339132 2.642342 4.762614 4.497511 4.007518 6.226770 7.087590 2.485808 0.000000 7.320655 8.836234 7.841461 2.165762 1.098472 2.135866 2.828852 3.459171 2.625211 3.338678 4.753045 3.992472 4.493906 6.216871 7.073798 2.430916 1.743309 0.000000 5.635539 6.872129 6.323000 2.198736 2.904342 2.816248 1.094424 2.728473 2.828524 3.646494 4.343526 3.671374 4.333024 5.577204 5.688042 3.080985 3.885883 3.339872 0.000000 7.160315 8.207437 7.536674 2.177946 2.756345 3.277934 1.094915 3.464934 3.156456 4.500019 5.327992 4.337876 5.394807 6.650995 7.014067 2.537656 3.773572 2.598625 1.780343 0.000000 7.273794 8.493666 8.038326 2.164470 3.489401 4.071352 1.095888 2.788917 4.304240 4.947183 6.042789 5.341964 5.872334 7.321097 7.416308 2.435768 4.316940 3.771988 1.759363 1.764865 0.000000 7.121720 9.030247 8.546447 2.163929 3.463125 4.110417 2.788091 1.095960 5.039642 4.323797 6.144691 5.989336 5.400845 7.438895 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4.379282 6.279338 5.703794 5.703603 7.788369 8.335364 0.000000 7.206774 8.876660 7.999184 2.177439 1.107935 2.159027 3.517427 2.799195 3.406792 2.701856 4.874084 4.585371 4.087588 6.375791 7.096489 2.427788 0.000000 7.707361 9.046654 8.024088 2.178164 1.108075 2.159569 2.800293 3.518072 2.699780 3.410335 4.876298 4.088049 4.590201 6.376293 7.298554 2.427784 1.780072 0.000000 6.824538 7.286982 6.547755 2.199676 2.887815 2.898367 1.105410 2.821272 2.894255 3.842196 4.590607 3.822255 4.586892 5.886376 6.307016 3.093683 3.893293 3.233986 0.000000 8.325953 8.943965 8.080198 2.205661 2.818067 3.479887 1.106782 3.519681 3.457273 4.751244 5.705931 4.691962 5.716902 7.087178 7.759212 2.517759 3.801044 2.579445 1.789578 0.000000 8.377634 8.805594 8.201169 2.195128 3.545580 4.195832 1.105915 2.787661 4.480925 5.125931 6.295861 5.560021 6.095087 7.631115 7.976667 2.500832 4.349387 3.788071 1.786969 1.788715 0.000000 7.705062 8.548547 8.162353 2.195364 3.546173 4.194519 2.784965 1.106001 5.127412 4.474111 6.290934 6.091664 5.553032 7.627678 7.705934 2.503845 3.789155 4.350599 3.155883 3.800317 2.566671 0.000000 5.955880 6.971738 6.503921 2.200268 2.885344 2.895495 2.825452 1.105337 3.845527 2.882037 4.585827 4.584308 3.812808 5.884604 5.954528 3.094323 3.228089 3.892474 2.648740 3.848599 3.166044 1.787005 0.000000 7.146707 8.522883 8.027680 2.205773 2.821702 3.485724 3.519608 1.106654 4.757776 3.460617 5.709495 5.719427 4.693720 7.094465 7.292089 2.515870 2.581823 3.803618 3.846719 4.380758 3.800382 1.788302 1.788724 0.000000 6.537276 7.424446 6.255495 3.534804 2.765950 2.177173 3.175512 4.597424 1.096860 3.426768 3.447026 2.174060 3.913394 4.731458 5.776638 4.290434 3.738022 2.501188 2.798773 2.874641 4.227372 5.384087 4.393442 5.225363 0.000000 4.954782 6.902983 6.175719 3.526820 2.765116 2.177229 4.588301 3.162639 3.425303 1.096802 3.442881 3.905811 2.169731 4.733436 5.127228 4.284581 2.502453 3.739708 4.383188 5.215182 5.375740 4.213488 2.776178 2.870732 4.336931 0.000000 4.996896 5.624149 4.278653 5.530679 4.736198 3.453921 5.145189 6.125749 2.174591 3.906571 2.180010 1.097581 3.434749 2.761929 3.944414 6.478124 5.532028 4.784447 4.339377 5.100856 6.081840 6.933963 5.504006 6.714892 2.493839 5.003285 0.000000 2.590834 4.901630 4.150192 5.529652 4.743414 3.461251 6.121155 5.138136 3.912333 2.180073 2.175169 3.429313 1.095715 2.762645 2.901293 6.479377 4.793739 5.542531 5.496762 6.708612 6.930095 6.069342 4.322741 5.103815 5.009103 2.501391 4.340399 0.000000 2.715317 4.432872 3.215408 7.372046 6.382540 4.887230 7.551254 7.396696 4.469281 4.216708 2.175682 3.251283 2.898626 1.106559 2.119022 8.362585 6.689391 6.809638 6.749984 7.839290 8.467049 8.325093 6.566704 7.588559 5.355977 4.979485 3.477954 2.864734 0.000000 3.358997 3.985418 2.550498 7.184240 6.382548 4.887134 6.993885 7.363587 4.044004 4.626589 2.172091 2.632950 3.469425 1.105978 2.173271 8.220116 6.961948 6.691199 6.071270 7.189467 7.855123 8.184539 6.507692 7.804546 4.716989 5.593932 2.371471 3.827782 1.779857 0.000000 3.247862 2.053117 1.018017 7.932553 7.572453 6.154046 7.505008 7.803945 5.426737 5.810466 3.702518 4.189808 4.683345 2.766873 2.166389 9.035516 8.242936 8.047774 6.431528 7.897768 8.105972 8.380361 6.791129 8.386626 6.052829 6.660252 3.954804 4.824283 3.619112 2.440245 0.000000 2.002876 1.013977 1.903373 8.456323 8.210264 6.860769 8.397446 7.833265 6.691439 5.998660 4.607342 5.662007 4.826765 3.787883 2.269657 9.544866 8.610751 8.975588 7.408822 9.077233 8.888826 8.348346 6.736290 8.169843 7.579014 6.462862 5.915799 4.381169 4.285142 4.242857 2.788834 0.000000 1.1027852 0.2512222 0.2415876 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 179 179 179 179 179 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 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= 6980 LenP2D= 23117. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 7.90D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 178 178 178 178 178 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -671.350331487437 -671.215841620286 0.134489867151 -671.597907145723 -0.382065525437 -671.648389156011 -0.050482010288 -671.732631406528 -0.084242250517 -671.737785076592 -0.005153670064 -671.738445538301 -0.000660461709 -671.738528343303 -0.000082805002 -671.738533393360 -0.000005050057 -671.738563506464 -0.000030113104 -671.738563665533 -0.000000159069 -671.738563669838 -0.000000004305 -671.738563752430 -0.000000082592 -671.738563762351 -0.000000009921 -671.738563763055 -0.000000000705 -671.738563763104 -0.000000000049 -671.738563763126 -0.000000000022 -671.738563763 17 6.694127982737e+02 -3.505360486266e+03 1.194884264134e+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. -5.27804564e-01 1.01642448e+00 1.15207530e+00 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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001263577 -0.019708824 -0.038084103 -0.004681662 -0.020800839 0.013823441 0.006462531 0.007088487 -0.002865979 -0.010158943 0.000612613 -0.005849085 0.003366789 0.006516429 0.007649251 0.037914283 -0.001440790 0.001384375 0.006092402 -0.004979073 0.002716568 0.007232726 -0.006410443 -0.004803548 -0.012468437 -0.002264758 0.012779342 -0.010092162 0.005138220 -0.012888703 -0.010040314 0.001285836 -0.002270471 0.000494080 -0.003634736 0.009478496 0.001317114 0.002697742 -0.011293594 -0.010820372 0.012068328 0.004866675 0.012038923 0.024659222 0.027535827 0.007555913 0.000763982 0.001545862 0.003500229 0.001822727 -0.005999038 0.002181881 -0.000474571 0.007052683 -0.006077812 0.002153025 -0.001043071 -0.000495371 0.000663560 0.007821348 0.003110828 -0.006629085 -0.000949011 0.002945858 -0.006409260 -0.003052069 -0.006544646 0.001511980 0.000615904 0.001808226 0.005190396 -0.005065755 0.005093445 -0.001192537 0.004333084 0.005491865 0.000997522 -0.003344384 -0.005465397 -0.000504808 0.005107079 -0.005001712 0.001362414 -0.004073262 -0.001461648 0.001876485 -0.005552496 -0.003021762 0.001080857 0.006656007 0.002297251 0.001874588 0.007299479 -0.023837685 -0.004914691 -0.013530855 0.038084103 0.009590422 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -671.764619800507 -671.764635249206 -0.000015448700 -671.764634792950 0.000000456257 -671.764635357461 -0.000000564512 -671.764635359936 -0.000000002475 -671.764635365278 -0.000000005342 -671.764635365397 -0.000000000119 -671.764635365414 -0.000000000017 -671.764635365413 0.000000000001 -671.764635365 9 6.683815349839e+02 -3.470230824510e+03 1.177707877823e+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. (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 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 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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 O 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 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 1.13253 0.85921 0.96916 0.87567 1.13992 1.21567 1.01837 0.43439 0.46083 0.22338 1.13255 0.85919 0.96848 0.92756 1.25443 1.11965 0.99439 0.48433 0.41202 0.22732 1.15929 0.83104 0.84474 0.69671 1.09955 0.98829 0.95472 0.33816 0.21625 0.18366 1.17439 0.81420 0.72747 0.54367 0.89846 0.83824 0.85334 0.14055 0.02715 0.00853 1.17428 0.81415 0.72144 0.68970 0.86351 0.87663 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0.51632 0.25024 0.51714 0.25939 0.51134 0.21943 0.50451 0.24013 0.51192 0.28054 0.48812 0.17797 0.45944 0.16215 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 O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.329118 -0.379931 -0.312412 -0.025993 -0.587033 0.492139 -0.703708 -0.702092 -0.397690 -0.395014 0.465311 -0.450588 -0.375383 -0.645472 0.301729 0.200201 0.208653 0.207368 0.229897 0.203541 0.212617 0.211776 0.232474 0.204842 0.232517 0.233441 0.223475 0.269233 0.255355 0.207548 0.333910 0.378408 0.00000 6.11435877e-01 1.19007190e-01 1.18118158e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5541 0.3025 3.0023 3.3942 -90.8522 -94.5148 -86.5828 -3.4349 -10.6802 0.6059 -0.2023 -3.8649 4.0672 -3.4349 -10.6802 0.6059 43.2597 -10.2971 19.1952 -0.4536 12.1389 33.4996 -8.1627 -6.9651 -1.2017 -5.9837 -4935.7757 -819.0236 -661.9822 74.3857 -193.2677 103.9633 -40.3330 -135.5308 -29.2603 -959.7978 -847.2107 -248.2473 10.4144 -43.7407 103.4747 0 -671.7646354 4.191E-9 1.832E-5 -0.1503801,-2.873447,3.0238271,-2.5537895,-7.9404497,0.4505018 C01 [X(C12H17N1O2)] 0.6114359 0.1190072 1.1811816 @ -0.000016816 0.000009470 -0.000005215 0.000024869 0.000000112 0.000065780 -0.000034535 0.000018178 -0.000025735 -0.000027084 0.000071259 0.000008468 0.000061749 -0.000038035 -0.000002285 -0.000031103 -0.000000194 0.000001522 -0.000005582 -0.000028256 -0.000006374 -0.000006669 -0.000020309 -0.000007501 0.000003571 0.000005076 -0.000014068 0.000006477 0.000000327 0.000001523 -0.000015328 -0.000009404 0.000022534 0.000013075 0.000012722 -0.000007349 -0.000004807 -0.000017280 -0.000001762 0.000016422 0.000009757 -0.000039139 0.000043558 0.000008570 0.000046457 -0.000000145 -0.000027375 -0.000004926 -0.000006536 0.000000356 0.000004791 -0.000007251 -0.000000478 -0.000007948 0.000002189 0.000001617 -0.000001979 -0.000003491 -0.000004078 0.000004447 0.000003785 0.000004017 0.000002309 -0.000001892 -0.000000416 0.000001004 0.000002318 -0.000003787 0.000001318 -0.000003834 -0.000006584 -0.000002317 -0.000000911 0.000003030 -0.000000982 -0.000003837 -0.000002049 -0.000000206 0.000003177 0.000002217 -0.000002456 0.000006171 0.000005756 0.000000178 0.000006336 0.000003563 0.000016991 -0.000009353 0.000002873 0.000001087 -0.000011121 -0.000013364 -0.000021379 -0.000003404 0.000012708 -0.000026789 190.13389999999993 AuxInfo=1/0/N:7,8,9,10,12,13,5,14,4,6,11,15,3,1,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,14.1/rA:32O1ONCCC3CCC3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;s2;;s4;s5;s4;s4;s6;s6;;s9s11;s10s11;s11;s1s3s14;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s14;s14;s3;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000018772 EM64L-G09RevD.01 25-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13389999999993 0 1 AuxInfo=1/0/N:7,8,9,10,12,13,5,14,4,6,11,15,3,1,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,14.1/rA:32O1ONCCC3CCC3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;s2;;s4;s5;s4;s4;s6;s6;;s9s11;s10s11;s11;s1s3s14;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s14;s14;s3;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26142.inp" -scrdir="/scratch/" chk=000018772-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 000018772 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000174 0.000040 0.080872 0.026868 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.371341e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 952.3767590970 184 428 184 56 56 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 0 190.13389999999993 AuxInfo=1/0/N:7,8,9,10,12,13,5,14,4,6,11,15,3,1,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,14.1/rA:32O1ONCCC3CCC3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;s2;;s4;s5;s4;s4;s6;s6;;s9s11;s10s11;s11;s1s3s14;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s14;s14;s3;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.651240 0.000000 2.277096 1.439241 0.000000 7.492501 8.569223 7.832837 0.000000 6.951714 8.360244 7.441106 1.567924 0.000000 5.550185 6.994485 6.000177 2.613109 1.522113 0.000000 7.704359 8.330961 7.588925 1.546392 2.585963 3.167684 0.000000 6.977824 8.066750 7.552823 1.546362 2.586205 3.167977 2.548210 0.000000 5.529150 6.635343 5.483331 3.476092 2.562506 1.418739 3.422063 4.230587 0.000000 4.513703 6.311069 5.431234 3.473914 2.564290 1.420808 4.227318 3.417326 2.429064 0.000000 3.212191 4.678405 3.467859 5.257828 4.392996 2.870895 5.376877 5.375105 2.458997 2.454614 0.000000 4.527969 5.542461 4.274151 4.725957 3.865142 2.466640 4.582381 5.213753 1.413001 2.809082 1.415990 0.000000 3.212008 5.154468 4.213138 4.725590 3.867265 2.470759 5.214885 4.578376 2.816635 1.410647 1.418283 2.436719 0.000000 2.493594 3.791078 2.465804 6.747701 5.922676 4.400563 6.766251 6.766706 3.861318 3.861176 1.529787 2.558437 2.565104 0.000000 1.282369 2.405766 1.370916 7.251989 6.674377 5.195806 7.257289 6.965952 4.862268 4.434334 2.543264 3.680838 3.098702 1.524468 0.000000 8.546012 9.674468 8.940665 1.111042 2.150442 3.510778 2.161370 2.161683 4.380154 4.379282 6.279338 5.703794 5.703603 7.788368 8.335364 0.000000 7.206774 8.876660 7.999184 2.177439 1.107934 2.159028 3.517427 2.799195 3.406792 2.701856 4.874085 4.585371 4.087588 6.375791 7.096490 2.427788 0.000000 7.707362 9.046654 8.024088 2.178163 1.108076 2.159569 2.800292 3.518072 2.699781 3.410336 4.876299 4.088050 4.590201 6.376292 7.298554 2.427784 1.780072 0.000000 6.824538 7.286982 6.547755 2.199676 2.887815 2.898367 1.105409 2.821272 2.894255 3.842196 4.590607 3.822255 4.586892 5.886376 6.307016 3.093682 3.893292 3.233985 0.000000 8.325953 8.943965 8.080198 2.205661 2.818068 3.479888 1.106783 3.519681 3.457273 4.751244 5.705931 4.691962 5.716903 7.087178 7.759212 2.517759 3.801044 2.579444 1.789578 0.000000 8.377634 8.805593 8.201169 2.195128 3.545580 4.195832 1.105915 2.787661 4.480925 5.125931 6.295861 5.560021 6.095087 7.631114 7.976666 2.500832 4.349386 3.788070 1.786969 1.788715 0.000000 7.705062 8.548547 8.162354 2.195365 3.546174 4.194520 2.784966 1.106002 5.127413 4.474112 6.290934 6.091665 5.553033 7.627678 7.705935 2.503845 3.789155 4.350600 3.155884 3.800318 2.566672 0.000000 5.955880 6.971738 6.503921 2.200268 2.885344 2.895495 2.825452 1.105337 3.845527 2.882037 4.585827 4.584308 3.812808 5.884604 5.954528 3.094323 3.228090 3.892474 2.648740 3.848599 3.166044 1.787005 0.000000 7.146707 8.522883 8.027680 2.205774 2.821702 3.485724 3.519609 1.106654 4.757777 3.460617 5.709495 5.719427 4.693720 7.094465 7.292089 2.515870 2.581823 3.803618 3.846719 4.380758 3.800382 1.788302 1.788725 0.000000 6.537275 7.424446 6.255494 3.534804 2.765950 2.177173 3.175511 4.597424 1.096860 3.426768 3.447026 2.174059 3.913394 4.731457 5.776637 4.290434 3.738022 2.501188 2.798773 2.874642 4.227371 5.384087 4.393442 5.225363 0.000000 4.954783 6.902983 6.175719 3.526820 2.765116 2.177229 4.588301 3.162639 3.425303 1.096802 3.442881 3.905811 2.169731 4.733436 5.127228 4.284582 2.502453 3.739708 4.383188 5.215183 5.375740 4.213489 2.776178 2.870732 4.336931 0.000000 4.996896 5.624149 4.278652 5.530679 4.736199 3.453921 5.145188 6.125749 2.174591 3.906572 2.180010 1.097581 3.434749 2.761928 3.944414 6.478124 5.532029 4.784447 4.339377 5.100857 6.081839 6.933964 5.504006 6.714892 2.493838 5.003286 0.000000 2.590833 4.901629 4.150191 5.529652 4.743415 3.461251 6.121154 5.138136 3.912333 2.180073 2.175168 3.429313 1.095715 2.762644 2.901292 6.479377 4.793740 5.542532 5.496761 6.708612 6.930095 6.069342 4.322741 5.103815 5.009103 2.501391 4.340399 0.000000 2.715317 4.432872 3.215408 7.372046 6.382540 4.887229 7.551253 7.396695 4.469280 4.216708 2.175682 3.251283 2.898626 1.106559 2.119022 8.362585 6.689391 6.809638 6.749983 7.839289 8.467048 8.325093 6.566704 7.588558 5.355977 4.979485 3.477954 2.864733 0.000000 3.358997 3.985418 2.550497 7.184241 6.382548 4.887134 6.993885 7.363588 4.044004 4.626589 2.172092 2.632951 3.469426 1.105979 2.173272 8.220116 6.961949 6.691200 6.071270 7.189467 7.855123 8.184540 6.507693 7.804546 4.716989 5.593933 2.371471 3.827782 1.779857 0.000000 3.247862 2.053117 1.018017 7.932553 7.572453 6.154045 7.505007 7.803944 5.426737 5.810466 3.702518 4.189808 4.683345 2.766873 2.166389 9.035516 8.242936 8.047774 6.431528 7.897768 8.105971 8.380361 6.791128 8.386626 6.052829 6.660252 3.954804 4.824283 3.619112 2.440245 0.000000 2.002877 1.013977 1.903374 8.456323 8.210264 6.860769 8.397445 7.833265 6.691438 5.998659 4.607341 5.662007 4.826765 3.787883 2.269657 9.544865 8.610751 8.975588 7.408822 9.077234 8.888825 8.348346 6.736289 8.169843 7.579013 6.462862 5.915799 4.381169 4.285142 4.242857 2.788834 0.000000 C12H17NO2 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 0 190.13389999999993 AuxInfo=1/0/N:7,8,9,10,12,13,5,14,4,6,11,15,3,1,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,14.1/rA:32O1ONCCC3CCC3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;s2;;s4;s5;s4;s4;s6;s6;;s9s11;s10s11;s11;s1s3s14;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s14;s14;s3;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1027851 0.2512222 0.2415876 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= 6980 LenP2D= 23117. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 7.90D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 178 178 178 178 178 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -671.417222117007 -671.298356473917 0.118865643090 -671.624391292623 -0.326034818706 -671.638343857345 -0.013952564722 -671.747731910425 -0.109388053080 -671.762654186546 -0.014922276120 -671.764373454480 -0.001719267935 -671.764608814760 -0.000235360280 -671.764623908791 -0.000015094031 -671.764556805874 0.000067102917 -671.764556715383 0.000000090491 -671.764557056988 -0.000000341606 -671.764557077016 -0.000000020028 -671.764557105690 -0.000000028674 -671.764557107110 -0.000000001421 -671.764557107258 -0.000000000147 -671.764557107287 -0.000000000030 -671.764557107 17 6.683819914435e+02 -3.470231585860e+03 1.177708278212e+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=148023818. 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= 7.24D-15 1.01D-09 XBig12= 2.67D+02 9.00D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.24D-15 1.01D-09 XBig12= 8.81D+01 2.02D+00. 96 vectors produced by pass 2 Test12= 7.24D-15 1.01D-09 XBig12= 2.07D-01 6.49D-02. 96 vectors produced by pass 3 Test12= 7.24D-15 1.01D-09 XBig12= 1.27D-04 1.00D-03. 51 vectors produced by pass 4 Test12= 7.24D-15 1.01D-09 XBig12= 9.74D-09 1.30D-05. 5 vectors produced by pass 5 Test12= 7.24D-15 1.01D-09 XBig12= 1.25D-12 1.68D-07. 2 vectors produced by pass 6 Test12= 7.24D-15 1.01D-09 XBig12= 4.80D-16 2.13D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 442 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.290 2.868 115.268 3.352 -12.425 132.788 289.107 9.951 189.963 10.043 -40.384 279.850 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1665.100S 2017-04-25T04:14:58.000+02:00 -18.81269 -18.74940 -14.08631 -10.01567 -9.92803 -9.92134 -9.91205 -9.90839 -9.90399 -9.90393 -9.90182 -9.90083 -9.89566 -9.87809 -9.87687 -1.01800 -0.93840 -0.80232 -0.78189 -0.73534 -0.70664 -0.67373 -0.65760 -0.60923 -0.60708 -0.58445 -0.54939 -0.52864 -0.49448 -0.49194 -0.45905 -0.44436 -0.41981 -0.41545 -0.40234 -0.39649 -0.38259 -0.37805 -0.37159 -0.36788 -0.35315 -0.35074 -0.34362 -0.33015 -0.31947 -0.31694 -0.31222 -0.29430 -0.29162 -0.28564 -0.28237 -0.27182 -0.23049 -0.22522 -0.21103 -0.20141 -0.04368 -0.03887 -0.02691 0.00275 0.04983 0.07686 0.08504 0.09292 0.10123 0.11135 0.11387 0.12281 0.13134 0.13600 0.14293 0.14454 0.14718 0.15179 0.15521 0.15767 0.16177 0.17117 0.18615 0.19026 0.19281 0.20053 0.21231 0.21643 0.22932 0.23554 0.24126 0.26305 0.28021 0.28153 0.28762 0.29167 0.29939 0.31583 0.32026 0.33161 0.33761 0.34309 0.34868 0.35296 0.36421 0.36878 0.37668 0.38299 0.39188 0.39883 0.40619 0.41618 0.42046 0.42310 0.43178 0.43417 0.45232 0.46838 0.47907 0.48124 0.49109 0.49640 0.50796 0.54114 0.55639 0.58007 0.59682 0.60013 0.61023 0.62274 0.63859 0.65496 0.65933 0.68164 0.69300 0.72522 0.74248 0.77497 0.78320 0.80611 0.82082 0.85802 0.87675 0.88510 0.91340 0.93833 0.95068 0.96051 0.96697 0.98413 0.99793 1.01208 1.03417 1.04617 1.06217 1.07982 1.08442 1.10216 1.12196 1.14076 1.16081 1.17241 1.18626 1.21284 1.25540 1.27251 1.32118 1.34893 1.38369 1.40537 1.49367 1.58551 1.65262 22.31189 22.45249 22.51318 22.56176 22.57953 22.62223 22.63482 22.65114 22.67210 22.67953 22.72340 22.79275 31.40163 41.43968 41.53387 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 O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.329186 -0.379933 -0.312407 -0.025914 -0.587174 0.492178 -0.703714 -0.702086 -0.397735 -0.395055 0.465714 -0.450537 -0.375525 -0.645684 0.301880 0.200174 0.208710 0.207381 0.229893 0.203525 0.212625 0.211763 0.232471 0.204836 0.232525 0.233453 0.223403 0.269196 0.255374 0.207543 0.333903 0.378401 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 O N C C C C C C C C C C C C -0.329186 -0.001532 0.021496 0.174260 -0.171082 0.492178 -0.057671 -0.053016 -0.165210 -0.161602 0.465714 -0.227134 -0.106330 -0.182766 0.301880 0.00000 -6.70056060e-01 -7.31263885e-01 8.94015524e-01 1.83289730e+02 2.86769134e+00 1.15267872e+02 3.35249293e+00 -1.24254427e+01 1.32788346e+02 -18.1493 -5.8289 -2.4930 0.0006 0.0009 0.0010 16.9264 24.6156 38.4742 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 15.9199 24.5882 38.4117 56.5187 80.6671 104.6982 161.0672 204.5434 211.0695 230.1888 239.3701 258.2009 316.1931 322.7727 355.5392 367.2333 382.7720 391.4970 408.7034 451.5352 472.6082 498.2111 589.7903 615.5435 639.1699 706.0961 718.0459 772.1177 797.9442 821.8001 844.4137 858.5337 880.3585 899.4526 920.3818 943.8068 951.0008 961.6227 962.3018 980.8694 1011.7686 1015.5612 1076.7980 1086.8976 1120.4411 1140.2103 1180.0427 1193.5487 1204.7784 1220.4610 1225.6689 1244.1956 1269.7500 1285.1269 1318.2978 1331.1124 1348.0640 1358.1207 1376.8150 1383.0509 1393.8368 1412.2494 1448.3350 1464.9111 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