Gaussian 09 GINC-KIMIK2065 CBGUSER 000287126 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 222.1772999999999 0 1 AuxInfo=1/0/N:16,17,18,12,14,13,15,6,8,7,9,10,11,3,4,5,2,1/E:(1,2)(4,5,6,7)(8,9,10,11)(12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:35ON2C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:s1;;;s2s3s4;s3;s4;s3;s4;;;s6s10;s7s11;s8s10;s9s11;s10;s11;s1;s6;s7;s8;s9;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29025.inp" -scrdir="/scratch/" chk=000287126.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000287126 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 3 3 4 4 4 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 13 14 15 16 16 16 17 17 17 18 18 18 2 18 5 5 6 8 5 7 9 12 19 13 20 14 21 15 22 12 14 16 13 15 17 23 24 25 26 27 28 29 30 31 32 33 34 35 1.3883 1.4626 1.306 1.4898 1.404 1.4029 1.4835 1.4046 1.4037 1.3947 1.0903 1.3945 1.0908 1.3958 1.0906 1.3953 1.0923 1.4049 1.404 1.4941 1.405 1.4039 1.4941 1.088 1.0879 1.088 1.0879 1.0983 1.0979 1.1005 1.1003 1.0982 1.0982 1.0932 1.0931 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 2 1 5 5 6 5 5 7 2 2 3 3 3 12 4 4 13 3 3 14 4 4 15 12 12 14 13 13 15 6 6 10 7 7 11 8 8 10 9 9 11 10 10 10 27 27 28 11 11 11 30 30 31 1 1 1 33 33 34 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 5 6 8 8 7 9 9 3 4 4 12 19 19 13 20 20 14 21 21 15 22 22 14 16 16 15 17 17 10 23 23 11 24 24 10 25 25 11 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 108.1274 114.6052 119.5342 120.6876 119.7781 120.0955 120.489 119.4147 115.4051 127.6267 116.9673 120.0692 119.8396 120.0912 120.2903 119.8039 119.9058 120.0514 119.8191 120.1285 120.3011 119.6769 120.0204 119.435 120.3866 120.174 119.3904 120.2623 120.3438 120.326 119.6726 120.0012 120.3038 119.7119 119.9842 120.3389 119.6552 120.0053 120.2976 119.6582 120.0437 112.1679 112.5379 110.5918 106.9745 107.1491 107.1178 110.6355 112.3185 112.3525 107.161 107.1534 106.9192 110.44 110.3469 101.1444 110.9689 111.8519 111.707 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 2 2 2 1 1 6 6 8 8 5 5 8 8 5 5 6 6 7 7 9 9 5 5 9 9 5 5 7 7 3 3 19 19 4 4 20 20 3 3 21 21 4 4 22 22 14 14 16 16 12 12 16 16 12 12 12 14 14 14 15 15 17 17 13 13 17 17 13 13 13 15 15 15 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 2 18 18 18 5 5 5 5 5 5 6 6 6 6 8 8 8 8 5 5 5 5 7 7 7 7 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 12 12 12 12 14 14 14 14 16 16 16 16 16 16 13 13 13 13 15 15 15 15 17 17 17 17 17 17 5 33 34 35 3 4 2 4 2 4 12 19 12 19 14 21 14 21 2 3 2 3 13 20 13 20 15 22 15 22 10 23 10 23 11 24 11 24 10 25 10 25 11 26 11 26 6 23 6 23 8 25 8 25 27 28 29 27 28 29 7 24 7 24 9 26 9 26 30 31 32 30 31 32 177.7245 60.8231 -62.2379 179.3956 179.4521 -0.1941 -129.0669 50.6188 50.8092 -129.5052 -179.8374 0.1609 0.2854 -179.7163 179.6806 -0.6916 -0.4437 179.1842 -140.4968 39.8617 39.1636 -140.4778 179.8194 -0.1051 0.1554 -179.7692 179.8414 -0.6225 -0.4959 179.0403 0.0452 -179.8042 -179.953 0.1976 0.1612 -179.8532 -179.9144 0.0712 0.272 179.9807 -179.3547 0.354 0.5208 -179.7467 -179.0138 0.7187 -0.2173 179.6316 -179.4591 0.3899 0.0584 -179.6493 179.3018 -0.4059 -144.798 -24.1077 95.6505 35.9658 156.6562 -83.5856 -0.1395 179.875 179.1836 -0.802 -0.201 -179.9325 -179.5235 0.745 -88.9327 30.7639 151.3577 90.3839 -149.9196 -29.3258 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 210 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 35 35 35 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= 10153 NPrTT= 51789 LenC2= 9017 LenP2D= 29207. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.94D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00231 0.00835 0.00844 0.00862 0.01327 0.01502 0.01548 0.01572 0.01747 0.01905 0.01996 0.02027 0.02048 0.02069 0.02077 0.02080 0.02087 0.02094 0.02098 0.02106 0.02111 0.02113 0.02124 0.02194 0.02683 0.03852 0.07145 0.07150 0.07267 0.07267 0.10016 0.10590 0.15375 0.15698 0.15981 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16007 0.16011 0.16032 0.16075 0.16466 0.20327 0.22003 0.22180 0.22858 0.22999 0.23922 0.24292 0.24778 0.24976 0.24996 0.25087 0.25787 0.29583 0.32087 0.33008 0.33192 0.33631 0.33677 0.33873 0.33881 0.33903 0.33957 0.34284 0.34355 0.34454 0.34542 0.34718 0.34752 0.34934 0.35017 0.35044 0.35052 0.35057 0.35443 0.37048 0.40584 0.41491 0.41547 0.42044 0.42911 0.44632 0.44690 0.44922 0.45100 0.45509 0.45798 0.46471 0.50716 0.51286 0.70197 RFO step: Lambda=-2.42876100D-07. 1 2 3 0.00209463 0.00000227 0.00000000 0.00000107 0.00000047 0.00000047 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2.76151 2.78024 2.51448 2.82747 2.68528 2.68858 2.82413 2.68850 2.68647 2.66684 2.06934 2.66401 2.07008 2.66024 2.06777 2.66318 2.06468 2.67946 2.68490 2.86935 2.68122 2.68181 2.86909 2.07288 2.07283 2.07339 2.07290 2.08765 2.08634 2.09335 2.09344 2.08697 2.08675 2.08759 2.08773 2.08295 1.87252 1.97193 2.11265 2.10862 2.06161 2.08788 2.13557 2.05972 1.97954 2.21150 2.09210 2.10751 2.08754 2.08808 2.11130 2.08319 2.08858 2.10779 2.07077 2.10461 2.10626 2.08379 2.09312 2.05542 2.11588 2.11179 2.05597 2.11239 2.11469 2.11670 2.08318 2.08330 2.11357 2.08509 2.08452 2.11733 2.08453 2.08130 2.11932 2.08255 2.08128 1.94657 1.94766 1.93717 1.88618 1.86948 1.87321 1.93741 1.94644 1.94717 1.87131 1.87130 1.88666 1.93394 1.93320 1.82814 1.91349 1.92854 1.92534 3.08616 1.06229 -1.06535 -3.14104 -3.09861 0.03185 -2.61509 0.53680 0.49919 -2.63211 3.11344 -0.01700 -0.00156 -3.13199 -3.11477 0.03266 0.00029 -3.13546 -2.42117 0.70865 0.71581 -2.43756 3.13305 0.00770 -0.00413 -3.12947 3.13277 -0.01257 -0.01337 3.12448 -0.00046 -3.13815 3.12997 -0.00772 0.01831 -3.12412 -3.13957 0.00118 0.00304 -3.13085 3.13867 0.00478 0.01724 -3.13370 -3.12058 0.01167 0.00366 3.14136 -3.12290 0.01479 -0.00495 3.12896 3.12165 -0.02762 -2.52715 -0.41563 1.67292 0.62996 2.74148 -1.45316 -0.01446 3.12797 3.10957 -0.03118 -0.00316 -3.13542 -3.12717 0.02375 -1.55022 0.53528 2.64699 1.57322 -2.62446 -0.51275 -0.00016 0.00004 0.00010 -0.00001 0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00006 0.00000 -0.00002 -0.00002 -0.00003 -0.00001 -0.00005 -0.00001 0.00000 -0.00003 0.00003 -0.00003 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00008 0.00017 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00003 -0.00003 -0.00001 0.00003 0.00002 0.00002 -0.00002 -0.00002 -0.00003 0.00002 0.00002 0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00004 -0.00001 0.00001 0.00000 -0.00006 -0.00001 0.00001 -0.00004 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00002 -0.00003 0.00002 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00018 0.00006 0.00003 -0.00005 0.00006 0.00005 0.00019 0.00000 0.00003 0.00007 0.00002 0.00006 0.00003 0.00004 0.00004 0.00005 0.00004 0.00004 0.00008 -0.00001 0.00004 0.00007 0.00002 0.00005 0.00004 0.00004 0.00004 0.00005 0.00006 0.00005 0.00006 0.00005 0.00006 0.00006 0.00006 0.00004 0.00019 0.00018 0.00001 -0.00003 0.00001 0.00003 -0.00009 0.00006 0.00016 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0.00002 -0.00002 -0.00001 0.00004 -0.00004 0.00006 -0.00002 0.00003 0.00004 -0.00008 0.00005 -0.00003 -0.00002 0.00001 0.00000 -0.00002 0.00005 0.00002 -0.00006 -0.00015 -0.00015 -0.00003 0.00016 0.00008 0.00011 -0.00002 -0.00016 -0.00017 0.00011 0.00009 0.00018 -0.00005 -0.00009 0.00008 -0.00006 0.00004 0.00008 0.00129 0.00069 0.00086 0.00076 -0.00159 0.00050 -0.00127 -0.00320 -0.00113 -0.00306 0.00007 0.00011 -0.00007 -0.00003 -0.00001 -0.00003 0.00013 0.00011 0.00014 0.00235 0.00038 0.00259 0.00009 0.00029 -0.00013 0.00006 -0.00008 -0.00009 0.00016 0.00014 -0.00005 0.00005 -0.00008 0.00001 0.00008 0.00014 -0.00011 -0.00005 -0.00007 0.00005 -0.00006 0.00007 -0.00013 -0.00003 -0.00011 -0.00001 0.00010 0.00001 -0.00001 -0.00011 -0.00004 -0.00016 0.00007 -0.00005 0.00108 0.00108 0.00111 0.00097 0.00096 0.00099 -0.00005 -0.00011 -0.00008 -0.00014 0.00007 -0.00003 0.00010 -0.00001 -0.00051 -0.00049 -0.00049 -0.00055 -0.00053 -0.00052 2.76091 2.78031 2.51451 2.82742 2.68536 2.68860 2.82437 2.68843 2.68645 2.66674 2.06932 2.66403 2.07005 2.66019 2.06775 2.66311 2.06466 2.67945 2.68488 2.86946 2.68115 2.68182 2.86919 2.07290 2.07286 2.07340 2.07293 2.08764 2.08631 2.09333 2.09341 2.08695 2.08674 2.08763 2.08774 2.08291 1.87278 1.97244 2.11266 2.10865 2.06157 2.08784 2.13555 2.05979 1.97986 2.21117 2.09211 2.10751 2.08752 2.08810 2.11123 2.08335 2.08849 2.10781 2.07074 2.10462 2.10621 2.08382 2.09314 2.05540 2.11587 2.11182 2.05593 2.11245 2.11467 2.11674 2.08322 2.08322 2.11362 2.08506 2.08450 2.11734 2.08454 2.08128 2.11936 2.08257 2.08121 1.94642 1.94751 1.93715 1.88634 1.86955 1.87332 1.93738 1.94628 1.94700 1.87143 1.87139 1.88684 1.93389 1.93312 1.82822 1.91343 1.92858 1.92542 3.08745 1.06298 -1.06450 -3.14028 -3.10020 0.03235 -2.61636 0.53360 0.49807 -2.63516 3.11351 -0.01689 -0.00162 -3.13203 -3.11479 0.03264 0.00041 -3.13535 -2.42103 0.71100 0.71619 -2.43497 3.13315 0.00799 -0.00426 -3.12941 3.13269 -0.01267 -0.01321 3.12462 -0.00051 -3.13811 3.12989 -0.00771 0.01839 -3.12398 -3.13969 0.00113 0.00297 -3.13080 3.13862 0.00485 0.01711 -3.13372 -3.12070 0.01166 0.00377 3.14136 -3.12291 0.01468 -0.00499 3.12880 3.12172 -0.02768 -2.52607 -0.41455 1.67403 0.63092 2.74244 -1.45217 -0.01451 3.12786 3.10950 -0.03132 -0.00309 -3.13545 -3.12707 0.02375 -1.55074 0.53479 2.64650 1.57268 -2.62498 -0.51328 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000169 0.000025 0.009267 0.002095 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.437333e-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 R33 R34 R35 R36 1 1 2 3 3 3 4 4 4 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 13 14 15 16 16 16 17 17 17 18 18 18 2 18 5 5 6 8 5 7 9 12 19 13 20 14 21 15 22 12 14 16 13 15 17 23 24 25 26 27 28 29 30 31 32 33 34 35 1.4613 1.4712 1.3306 1.4962 1.421 1.4227 1.4945 1.4227 1.4216 1.4112 1.095 1.4097 1.0954 1.4077 1.0942 1.4093 1.0926 1.4179 1.4208 1.5184 1.4188 1.4192 1.5183 1.0969 1.0969 1.0972 1.0969 1.1047 1.104 1.1078 1.1078 1.1044 1.1043 1.1047 1.1048 1.1022 -DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 2 1 5 5 6 5 5 7 2 2 3 3 3 12 4 4 13 3 3 14 4 4 15 12 12 14 13 13 15 6 6 10 7 7 11 8 8 10 9 9 11 10 10 10 27 27 28 11 11 11 30 30 31 1 1 1 33 33 34 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 5 6 8 8 7 9 9 3 4 4 12 19 19 13 20 20 14 21 21 15 22 22 14 16 16 15 17 17 10 23 23 11 24 24 10 25 25 11 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 107.2878 112.9831 121.0457 120.8148 118.1216 119.6267 122.3594 118.0133 113.4191 126.7096 119.8683 120.7516 119.6073 119.6381 120.9686 119.3582 119.6667 120.7673 118.6464 120.5854 120.68 119.3925 119.9271 117.7668 121.231 120.9965 117.7984 121.0309 121.1629 121.278 119.3575 119.3641 121.0989 119.4668 119.4343 121.3142 119.435 119.2494 121.4281 119.3215 119.2483 111.5305 111.5929 110.9917 108.07 107.1131 107.3268 111.0052 111.523 111.5648 107.2183 107.2178 108.0975 110.8066 110.7645 104.7448 109.6348 110.4972 110.314 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 2 2 2 1 1 6 6 8 8 5 5 8 8 5 5 6 6 7 7 9 9 5 5 9 9 5 5 7 7 3 3 19 19 4 4 20 20 3 3 21 21 4 4 22 22 14 14 16 16 12 12 16 16 12 12 12 14 14 14 15 15 17 17 13 13 17 17 13 13 13 15 15 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 2 18 18 18 5 5 5 5 5 5 6 6 6 6 8 8 8 8 5 5 5 5 7 7 7 7 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 12 12 12 12 14 14 14 14 16 16 16 16 16 16 13 13 13 13 15 15 15 15 17 17 17 17 17 5 33 34 35 3 4 2 4 2 4 12 19 12 19 14 21 14 21 2 3 2 3 13 20 13 20 15 22 15 22 10 23 10 23 11 24 11 24 10 25 10 25 11 26 11 26 6 23 6 23 8 25 8 25 27 28 29 27 28 29 7 24 7 24 9 26 9 26 30 31 32 30 31 176.824 60.8649 -61.0403 -179.9683 -177.5374 1.8248 -149.8334 30.7562 28.6018 -150.8086 178.3869 -0.9739 -0.0893 -179.4501 -178.4634 1.8715 0.0165 -179.6486 -138.7226 40.6025 41.0131 -139.6618 179.5107 0.4414 -0.2364 -179.3057 179.4945 -0.7204 -0.7658 179.0193 -0.0264 -179.803 179.3342 -0.4425 1.0493 -178.9989 -179.8843 0.0675 0.1742 -179.3847 179.8328 0.2739 0.9878 -179.5476 -178.7962 0.6684 0.2099 179.9865 -178.9291 0.8475 -0.2835 179.2762 178.8576 -1.5827 -144.795 -23.8137 95.8514 36.0938 157.0751 -83.2598 -0.8287 179.2195 178.1654 -1.7864 -0.1812 -179.6462 -179.1739 1.3611 -88.8211 30.6694 151.6613 90.139 -150.3704 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:16,17,18,12,14,13,15,6,8,7,9,10,11,3,4,5,2,1/E:(1,2)(4,5,6,7)(8,9,10,11)(12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:35ON2C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:s1;;;s2s3s4;s3;s4;s3;s4;;;s6s10;s7s11;s8s10;s9s11;s10;s11;s1;s6;s7;s8;s9;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.388338 0.000000 3.628759 2.365266 0.000000 2.791107 2.504387 2.534657 0.000000 2.267821 1.306005 1.489769 1.483465 0.000000 4.654227 3.495667 1.403981 3.056047 2.500532 0.000000 4.039186 3.660254 2.993587 1.404594 2.502644 3.318119 0.000000 4.279340 2.949489 1.402895 3.676769 2.514121 2.428103 3.935144 0.000000 2.799501 3.090480 3.734739 1.403740 2.506842 4.084077 2.424884 4.945072 0.000000 6.356923 5.004425 2.807541 5.136604 4.297256 2.428537 5.101265 2.428848 6.352544 0.000000 4.990664 5.197559 5.144033 2.811878 4.295336 5.221600 2.428123 6.261630 2.427860 7.310082 0.000000 5.931643 4.676637 2.424578 4.387455 3.783576 1.394701 4.413791 2.799552 5.458367 1.404939 6.377017 0.000000 4.979791 4.866372 4.347451 2.427624 3.784314 4.461653 1.394494 5.312775 2.797428 6.280628 1.404978 5.487422 0.000000 5.643975 4.285678 2.424384 4.839917 3.793272 2.799197 4.893125 1.395816 6.129008 1.404004 7.251693 2.425662 6.197400 0.000000 4.043043 4.455469 4.886916 2.427751 3.787823 5.054817 2.797670 6.099054 1.395345 7.331625 1.403915 6.355231 2.425067 7.212780 0.000000 7.829981 6.464890 4.301650 6.592809 5.791368 3.797573 6.449345 3.796240 7.801403 1.494145 8.620326 2.515947 7.543269 2.512470 8.725390 0.000000 6.362843 6.670263 6.596180 4.305901 5.789356 6.568648 3.796118 7.699068 3.796779 8.611355 1.494083 7.640308 2.514364 8.629657 2.514476 9.849473 0.000000 1.462644 2.308766 4.666824 4.243057 3.512745 5.759031 5.462905 5.038898 4.196987 7.194224 6.391160 6.931420 6.415957 6.348246 5.382674 8.606915 7.713243 0.000000 4.680208 3.747629 2.164103 2.842639 2.703676 1.090326 3.194604 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6.269236 5.429789 8.701468 7.776712 0.000000 4.942563 3.968363 2.180797 2.734164 2.753532 1.095045 2.785102 3.435205 3.642886 3.451274 4.434382 2.172351 3.713528 3.907956 4.377512 4.730329 5.711974 6.221298 0.000000 4.525730 3.904767 2.792808 2.179950 2.720429 2.863730 1.095441 3.766453 3.433166 4.633281 3.450064 3.861168 2.171643 4.565851 3.904708 5.956246 4.727669 5.863377 2.762930 0.000000 3.853711 2.530739 2.171206 4.128783 2.733374 3.427645 4.681772 1.094217 5.263610 3.457357 6.918236 3.907684 6.084736 2.178668 6.541203 4.736049 8.416221 4.270564 4.336274 4.257154 0.000000 2.411203 2.956045 4.102434 2.177009 2.775182 4.610485 3.430867 5.244515 1.092581 6.841891 3.451871 5.998100 3.908630 6.493696 2.171683 8.323582 4.729905 3.639717 4.179344 4.340000 5.332041 0.000000 6.989409 5.735319 3.449505 5.085715 4.709170 2.170863 4.896405 3.910372 6.119564 2.176934 6.716707 1.096921 5.788809 3.427903 6.837744 2.764397 7.856380 8.078058 2.490538 4.408639 5.004552 6.592286 0.000000 5.961242 5.821729 5.102455 3.452483 4.691764 4.870758 2.170685 6.226164 3.912971 6.844020 2.178514 5.826958 1.096897 6.993035 3.427804 8.042882 2.762477 7.378370 4.278178 2.491513 6.694620 5.005363 6.023916 0.000000 6.277060 4.862060 3.449347 5.961610 4.705932 3.910113 6.183273 2.168792 7.212648 2.178496 8.571132 3.426888 7.540759 1.097190 8.398834 2.760566 10.005253 6.702350 5.005115 5.476889 2.503741 7.387023 4.338447 7.931844 0.000000 4.583653 5.237943 5.912492 3.447734 4.721589 6.045564 3.906207 7.211991 2.168743 8.479750 2.176802 7.396440 3.426568 8.370700 1.096933 9.905721 2.762159 5.790475 5.279574 5.001626 7.426255 2.491598 7.739516 4.338329 9.346752 0.000000 8.363638 6.924354 4.910817 7.329103 6.384789 4.599988 7.195145 4.130458 8.619228 2.181097 9.514206 3.410640 8.360648 2.751077 9.602211 1.104737 10.791791 9.018457 5.539214 6.353486 4.846002 8.972011 3.725205 8.508479 2.566722 10.593003 0.000000 8.579776 7.177468 4.912243 7.070665 6.386159 4.103495 6.829041 4.627033 8.267008 2.181345 8.923337 2.705798 7.827879 3.449123 9.094750 1.104041 10.084896 9.445487 4.792809 6.076712 5.584905 8.695674 2.484062 7.923954 3.782663 10.051826 1.787731 0.000000 8.309404 6.858593 4.889774 7.326672 6.352013 4.387269 7.419672 4.320232 8.450873 2.176636 9.560307 3.133676 8.582038 3.043585 9.474496 1.107755 10.851242 8.952294 5.227761 6.775243 5.140809 8.665472 3.273607 8.875359 3.119165 10.369517 1.779826 1.781714 0.000000 7.097555 7.337588 7.061327 4.888308 6.354300 6.672495 4.344322 8.420159 4.359524 9.000962 2.176719 7.736619 3.082417 9.278502 3.093761 10.212236 1.107801 8.485183 5.718999 5.170992 8.908091 5.191726 7.726402 3.191440 10.320550 3.205259 10.901386 10.025246 10.849236 0.000000 6.984272 7.305117 7.148560 4.912939 6.377455 6.980965 4.116389 8.377106 4.613571 9.179291 2.180606 8.064748 2.726368 9.292563 3.429722 10.423542 1.104376 8.329004 6.204933 4.814541 8.736199 5.556080 8.197373 2.523868 10.256258 3.753015 10.959425 10.291817 11.182235 1.780779 0.000000 6.547059 7.123589 7.400381 4.912736 6.387683 7.345846 4.615241 8.697029 4.113864 9.722174 2.181039 8.573713 3.432578 9.749375 2.724615 11.060353 1.104260 7.800940 6.509572 5.562520 8.978631 4.807924 8.764092 3.759245 10.735696 2.516870 11.680854 11.025508 11.695047 1.780680 1.787928 0.000000 2.130626 2.624999 4.863017 4.736162 3.885493 6.057534 6.045366 5.001942 4.683635 7.231231 7.038630 7.122040 7.056104 6.249995 5.939231 8.600045 8.403704 1.104706 6.335154 6.434084 4.391273 3.922350 8.059641 8.051283 6.650630 6.242320 8.969300 9.386267 8.714742 9.014761 9.042353 8.437207 0.000000 2.130155 2.625873 4.816508 4.696988 3.854253 6.180520 5.746194 4.744476 4.949314 7.187153 6.982038 7.220049 6.784603 6.038497 6.135011 8.561434 8.347705 1.104777 6.578398 5.962131 3.903886 4.511812 8.240570 7.652140 6.323869 6.606468 8.745143 9.363565 8.854036 9.106855 8.787208 8.437620 1.805854 0.000000 2.050601 3.291893 5.643974 4.756961 4.363563 6.843434 5.934256 5.960725 4.470393 8.296833 6.523253 8.059668 6.701053 7.324915 5.461469 9.745070 7.740526 1.102247 6.970484 6.452903 5.321498 3.808351 8.979043 7.667022 7.779228 5.650945 10.074324 10.454744 10.015820 8.505661 8.300521 7.612780 1.813306 1.811350 0.000000 0.5679148 0.2491493 0.1814053 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= 208 208 209 209 210 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10153 NPrTT= 51789 LenC2= 8960 LenP2D= 28927. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 7.45D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 208 208 208 209 209 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -748.519346651513 -748.608647174649 -0.089300523137 -748.740518111672 -0.131870937023 -748.295326618227 0.445191493445 -748.759059131334 -0.463732513106 -748.810424229696 -0.051365098362 -748.812396474714 -0.001972245018 -748.812799784631 -0.000403309917 -748.812840269681 -0.000040485049 -748.812844144082 -0.000003874402 -748.812723154382 0.000120989700 -748.812723722435 -0.000000568053 -748.812723602664 0.000000119771 -748.812723760658 -0.000000157994 -748.812723771561 -0.000000010903 -748.812723771932 -0.000000000371 -748.812723772067 -0.000000000136 -748.812723772086 -0.000000000019 -748.812723772 18 7.458531361769e+02 -4.163603139055e+03 1.458468491408e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 402653184 MDV= 137868094 LenX= 137868094 LenY= 137821857 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.23024764e-01 -2.17794959e-01 2.73448986e-02 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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.028026501 0.009856781 -0.001492423 0.035357325 0.003205182 -0.000086753 -0.010665978 0.009387637 0.000146046 0.006681586 0.012264469 -0.005070900 0.002398980 -0.020420017 0.004480267 -0.005900022 -0.004628072 -0.003583067 0.008195076 -0.003057559 0.005303038 0.000768583 0.008340301 0.003247747 -0.005707992 0.006160534 -0.009688832 0.005609591 -0.004612614 0.001644372 -0.006649292 -0.003519771 0.002368868 0.000667978 -0.002746035 -0.002124614 0.000618995 -0.001670524 0.002762613 0.001558269 0.002699757 0.001847177 -0.000657487 0.001427629 -0.002778509 0.010816799 -0.004949397 0.001114690 -0.009286467 -0.007016598 0.001641420 -0.010590305 -0.004534889 0.000515650 -0.002882692 -0.001159246 -0.001628394 0.002786995 0.000085537 0.001331125 -0.002342134 0.002153389 0.000944247 0.000248804 -0.000329692 0.000175225 0.002137003 -0.004745022 -0.002414325 -0.000918261 -0.003957790 0.004110453 0.004422984 0.001372385 0.003708719 -0.005090200 -0.000197819 -0.002836449 0.001575190 0.001522088 0.003891873 -0.000865613 -0.003887067 -0.001951613 0.004183447 0.001525605 -0.002447544 -0.000514988 -0.004663381 -0.002378153 0.000801315 -0.001626056 0.004036249 -0.002982651 0.002108774 -0.002401020 0.003596133 0.002362322 -0.005278619 0.003028230 0.004439643 0.004517355 -0.002372702 0.008809513 -0.001625917 0.035357325 0.006539020 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -748.823679584220 -748.823786650656 -0.000107066436 -748.823783431471 0.000003219185 -748.823787328859 -0.000003897388 -748.823747601827 0.000039727032 -748.823748063312 -0.000000461485 -748.823747873832 0.000000189480 -748.823748212332 -0.000000338501 -748.823748238679 -0.000000026347 -748.823748239572 -0.000000000893 -748.823748239756 -0.000000000183 -748.823748239745 0.000000000011 -748.823748240 12 7.449597640305e+02 -4.130342728333e+03 1.442375170377e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 402653184 MDV= 137868094 LenX= 137868094 LenY= 137821857 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.793350 -14.034085 -9.940383 -9.933546 -9.916180 -9.914632 -9.914191 -9.913634 -9.904110 -9.901861 -9.901234 -9.901126 -9.900120 -9.900016 -9.899314 -9.898824 -9.892570 -9.891386 -0.969140 -0.807784 -0.774304 -0.767468 -0.704205 -0.696714 -0.671432 -0.669210 -0.638331 -0.619771 -0.602081 -0.552794 -0.543310 -0.539086 -0.523763 -0.494520 -0.465638 -0.445269 -0.415361 -0.413756 -0.405579 -0.401218 -0.394412 -0.389687 -0.380431 -0.372354 -0.371432 -0.368220 -0.366879 -0.353334 -0.343629 -0.339453 -0.329487 -0.324038 -0.312315 -0.310314 -0.301046 -0.297425 -0.291177 -0.289366 -0.235013 -0.226641 -0.220128 -0.215914 -0.214805 -0.182080 -0.071853 -0.040390 -0.035569 -0.027765 0.016400 0.034865 0.089368 0.092034 0.094462 0.100571 0.104151 0.105656 0.114173 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12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 33 H 1S 2S 34 H 1S 2S 35 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13257 0.85912 0.96539 0.93241 1.01308 1.00164 1.33090 0.30977 0.22842 0.49042 1.16024 0.82970 0.92621 0.84428 0.85928 1.00302 0.89106 0.11183 0.12201 0.29623 1.17436 0.81388 0.75092 0.46882 0.88878 0.90784 0.80446 -0.10123 -0.18257 0.15067 1.17433 0.81391 0.75021 0.44768 0.88568 0.85608 0.86579 -0.07788 0.02972 -0.07428 1.17438 0.81381 0.76544 0.41724 0.92070 0.87026 0.78177 0.02470 0.02483 0.25008 1.17439 0.81396 0.75209 0.56280 0.92948 0.90361 0.77701 0.12674 0.10270 0.23217 1.17440 0.81395 0.75289 0.56191 0.91195 0.83963 0.85529 0.16171 0.13015 0.17447 1.17439 0.81399 0.75292 0.55995 0.90708 0.92806 0.77309 0.05843 0.19749 0.22145 1.17440 0.81398 0.75526 0.55354 0.87973 0.86745 0.85861 0.06339 0.16363 0.21578 1.17444 0.81405 0.75884 0.39594 0.89485 0.89934 0.77080 -0.10910 -0.17605 0.14094 1.17444 0.81404 0.75940 0.39624 0.87612 0.83906 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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 -0.263716 -0.043842 0.324080 0.328758 -0.043202 -0.374942 -0.376335 -0.386844 -0.345751 0.435962 0.434742 -0.404524 -0.393669 -0.378173 -0.401492 -0.809031 -0.807240 -0.487948 0.255556 0.258219 0.258878 0.258416 0.229977 0.230378 0.228128 0.228867 0.225688 0.224433 0.236455 0.235606 0.225870 0.226453 0.225455 0.224054 0.220733 0.00000 -6.71028138e-02 -3.07911573e-01 4.24398563e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1706 -0.7826 0.1079 0.8082 -90.4416 -92.0475 -106.4120 0.2323 4.3365 -1.8811 5.8588 4.2529 -10.1117 0.2323 4.3365 -1.8811 27.6146 51.2162 5.9209 -13.9766 -24.2678 -0.1984 -5.4612 3.7516 -0.8945 16.2282 -5022.0145 -1948.0902 -372.9118 -42.8504 -13.3616 -170.1919 114.4703 -108.6779 134.7360 -1196.2495 -977.7160 -418.7155 50.4079 -33.3527 -21.4716 0 -748.8237482 8.764E-9 4.722E-5 4.3558699,3.1618996,-7.5177694,0.1726866,3.2240514,-1.398581 C01 [X(C16H17N1O1)] -0.0671028 -0.3079116 0.0424399 @ 0.000216364 -0.000026995 -0.000010912 -0.000257694 0.000079733 -0.000008271 -0.000004631 0.000024069 -0.000046563 -0.000006222 0.000027531 -0.000060742 0.000080378 -0.000108109 0.000165357 0.000067513 -0.000044624 0.000004529 0.000028791 -0.000007356 -0.000009867 0.000021565 -0.000011408 -0.000011058 -0.000055333 -0.000019844 -0.000008205 -0.000024253 0.000040989 0.000006230 0.000017404 -0.000004264 0.000018240 -0.000067378 0.000021764 0.000005903 -0.000007944 0.000032788 -0.000029729 -0.000020819 -0.000021330 -0.000026806 0.000066449 0.000023364 0.000023335 0.000089433 -0.000051669 -0.000006075 -0.000074122 -0.000056614 0.000000509 -0.000058736 0.000052464 -0.000012829 -0.000004386 0.000001436 0.000001078 -0.000024964 -0.000009346 0.000003899 0.000003116 -0.000012029 0.000000746 -0.000000177 -0.000007160 0.000006743 0.000004169 -0.000002816 -0.000000589 0.000004807 0.000000133 0.000005373 -0.000003566 -0.000001041 0.000003357 -0.000006743 0.000005425 -0.000001337 -0.000025240 0.000003767 -0.000003717 -0.000025312 0.000011306 -0.000015366 -0.000017941 0.000010038 0.000008545 0.000009444 0.000025841 0.000000354 0.000025822 0.000011460 -0.000006682 0.000020495 0.000018656 -0.000003072 0.000006774 -0.000001860 0.000004539 0.000009102 -0.000009620 -0.000001776 0.000013834 0.000005322 0.000004860 222.1772999999999 AuxInfo=1/0/N:16,17,18,12,14,13,15,6,8,7,9,10,11,3,4,5,2,1/E:(1,2)(4,5,6,7)(8,9,10,11)(12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:35ON2C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:s1;;;s2s3s4;s3;s4;s3;s4;;;s6s10;s7s11;s8s10;s9s11;s10;s11;s1;s6;s7;s8;s9;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000287126 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1772999999999 0 1 AuxInfo=1/0/N:16,17,18,12,14,13,15,6,8,7,9,10,11,3,4,5,2,1/E:(1,2)(4,5,6,7)(8,9,10,11)(12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:35ON2C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:s1;;;s2s3s4;s3;s4;s3;s4;;;s6s10;s7s11;s8s10;s9s11;s10;s11;s1;s6;s7;s8;s9;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29682.inp" -scrdir="/scratch/" chk=000287126-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000287126 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000257 0.000064 0.162580 0.029283 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.396008e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1194.1840685607 214 500 214 64 64 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:16,17,18,12,14,13,15,6,8,7,9,10,11,3,4,5,2,1/E:(1,2)(4,5,6,7)(8,9,10,11)(12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:35ON2C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:s1;;;s2s3s4;s3;s4;s3;s4;;;s6s10;s7s11;s8s10;s9s11;s10;s11;s1;s6;s7;s8;s9;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.461326 0.000000 3.689873 2.364699 0.000000 2.798691 2.526117 2.588301 0.000000 2.329043 1.330605 1.496234 1.494464 0.000000 4.833351 3.626220 1.420991 3.048057 2.539865 0.000000 4.037124 3.689046 3.071975 1.422692 2.521824 3.177412 0.000000 4.249118 2.819240 1.422734 3.841104 2.538474 2.439101 4.260859 0.000000 2.840024 3.154964 3.808384 1.421622 2.555129 4.173633 2.438223 5.062564 0.000000 6.466329 5.039061 2.873987 5.285559 4.369928 2.465731 5.309198 2.465644 6.512058 0.000000 5.027513 5.284372 5.262245 2.874750 4.368902 5.205209 2.463071 6.563726 2.466943 7.555253 0.000000 6.097896 4.780072 2.462014 4.440220 3.836012 1.411229 4.393601 2.813488 5.578753 1.417909 6.445272 0.000000 4.980792 4.914579 4.444476 2.464843 3.824045 4.344864 1.409734 5.662409 2.816183 6.522823 1.418841 5.484555 0.000000 5.644785 4.200374 2.460695 5.013000 3.832257 2.812982 5.225291 1.407739 6.266403 1.420790 7.578198 2.430260 6.571220 0.000000 4.080139 4.529570 4.974376 2.460007 3.843130 5.105526 2.809301 6.282427 1.409291 7.522544 1.419153 6.458665 2.430060 7.417973 0.000000 7.958626 6.517777 4.392253 6.772136 5.887987 3.860435 6.697921 3.857618 7.989247 1.518393 8.910122 2.559012 7.835531 2.558543 8.951510 0.000000 6.422366 6.783071 6.737606 4.392813 5.886897 6.560652 3.856399 8.042650 3.860026 8.887888 1.518255 7.717923 2.557176 9.004447 2.559107 10.176752 0.000000 1.471237 2.361741 4.720126 4.258091 3.571757 5.976086 5.466988 4.927414 4.245646 7.275473 6.433535 7.122553 6.421003 6.269235 5.429789 8.701467 7.776711 0.000000 4.942563 3.968364 2.180797 2.734164 2.753532 1.095045 2.785102 3.435205 3.642886 3.451274 4.434382 2.172351 3.713528 3.907956 4.377512 4.730328 5.711974 6.221298 0.000000 4.525729 3.904767 2.792808 2.179949 2.720428 2.863730 1.095440 3.766453 3.433166 4.633281 3.450063 3.861169 2.171643 4.565851 3.904707 5.956246 4.727669 5.863376 2.762930 0.000000 3.853711 2.530739 2.171205 4.128782 2.733374 3.427644 4.681771 1.094217 5.263610 3.457356 6.918235 3.907683 6.084735 2.178668 6.541202 4.736049 8.416221 4.270563 4.336273 4.257154 0.000000 2.411203 2.956044 4.102435 2.177009 2.775182 4.610484 3.430867 5.244516 1.092580 6.841892 3.451871 5.998101 3.908630 6.493696 2.171682 8.323582 4.729904 3.639717 4.179345 4.339999 5.332041 0.000000 6.989410 5.735320 3.449506 5.085716 4.709170 2.170864 4.896405 3.910372 6.119565 2.176935 6.716708 1.096921 5.788810 3.427903 6.837744 2.764397 7.856380 8.078058 2.490538 4.408640 5.004552 6.592287 0.000000 5.961242 5.821728 5.102455 3.452482 4.691763 4.870758 2.170684 6.226163 3.912971 6.844020 2.178514 5.826957 1.096896 6.993035 3.427804 8.042881 2.762477 7.378369 4.278178 2.491513 6.694619 5.005363 6.023916 0.000000 6.277060 4.862060 3.449346 5.961610 4.705932 3.910113 6.183272 2.168792 7.212647 2.178496 8.571131 3.426888 7.540759 1.097190 8.398834 2.760566 10.005253 6.702349 5.005114 5.476889 2.503741 7.387022 4.338447 7.931843 0.000000 4.583653 5.237943 5.912492 3.447735 4.721589 6.045564 3.906208 7.211991 2.168743 8.479750 2.176801 7.396441 3.426568 8.370700 1.096933 9.905721 2.762159 5.790476 5.279574 5.001625 7.426254 2.491598 7.739517 4.338329 9.346752 0.000000 8.363638 6.924355 4.910817 7.329103 6.384789 4.599988 7.195145 4.130458 8.619228 2.181096 9.514206 3.410639 8.360648 2.751078 9.602211 1.104737 10.791791 9.018457 5.539213 6.353486 4.846002 8.972011 3.725205 8.508479 2.566723 10.593003 0.000000 8.579777 7.177469 4.912243 7.070665 6.386159 4.103496 6.829041 4.627033 8.267008 2.181345 8.923337 2.705797 7.827879 3.449124 9.094749 1.104042 10.084895 9.445487 4.792808 6.076711 5.584905 8.695674 2.484061 7.923953 3.782664 10.051826 1.787731 0.000000 8.309404 6.858594 4.889774 7.326672 6.352013 4.387269 7.419672 4.320232 8.450873 2.176635 9.560308 3.133676 8.582038 3.043585 9.474496 1.107755 10.851242 8.952294 5.227760 6.775243 5.140809 8.665472 3.273607 8.875358 3.119165 10.369517 1.779826 1.781715 0.000000 7.097554 7.337588 7.061327 4.888308 6.354300 6.672495 4.344322 8.420158 4.359524 9.000962 2.176718 7.736620 3.082417 9.278502 3.093761 10.212235 1.107801 8.485182 5.718999 5.170991 8.908090 5.191725 7.726402 3.191440 10.320549 3.205258 10.901386 10.025246 10.849236 0.000000 6.984272 7.305117 7.148561 4.912939 6.377454 6.980965 4.116389 8.377106 4.613571 9.179291 2.180606 8.064749 2.726368 9.292564 3.429722 10.423542 1.104376 8.329004 6.204933 4.814540 8.736199 5.556080 8.197373 2.523869 10.256258 3.753014 10.959426 10.291817 11.182235 1.780779 0.000000 6.547058 7.123588 7.400381 4.912736 6.387683 7.345846 4.615241 8.697029 4.113863 9.722174 2.181039 8.573713 3.432577 9.749374 2.724615 11.060352 1.104260 7.800939 6.509572 5.562519 8.978630 4.807923 8.764092 3.759244 10.735695 2.516869 11.680854 11.025507 11.695047 1.780680 1.787927 0.000000 2.130626 2.625000 4.863017 4.736161 3.885493 6.057534 6.045366 5.001943 4.683635 7.231231 7.038630 7.122040 7.056104 6.249995 5.939231 8.600044 8.403704 1.104706 6.335154 6.434084 4.391273 3.922350 8.059642 8.051283 6.650630 6.242320 8.969300 9.386267 8.714743 9.014761 9.042353 8.437206 0.000000 2.130155 2.625873 4.816508 4.696988 3.854254 6.180519 5.746194 4.744476 4.949314 7.187153 6.982038 7.220049 6.784603 6.038497 6.135011 8.561433 8.347706 1.104777 6.578399 5.962131 3.903885 4.511812 8.240571 7.652140 6.323869 6.606469 8.745143 9.363565 8.854036 9.106855 8.787208 8.437620 1.805855 0.000000 2.050601 3.291893 5.643974 4.756960 4.363563 6.843433 5.934255 5.960725 4.470392 8.296833 6.523252 8.059668 6.701052 7.324914 5.461470 9.745069 7.740527 1.102247 6.970484 6.452903 5.321497 3.808351 8.979043 7.667021 7.779227 5.650946 10.074323 10.454744 10.015819 8.505660 8.300521 7.612780 1.813305 1.811350 0.000000 C16H17NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:16,17,18,12,14,13,15,6,8,7,9,10,11,3,4,5,2,1/E:(1,2)(4,5,6,7)(8,9,10,11)(12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:35ON2C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:s1;;;s2s3s4;s3;s4;s3;s4;;;s6s10;s7s11;s8s10;s9s11;s10;s11;s1;s6;s7;s8;s9;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5679149 0.2491493 0.1814053 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= 10153 NPrTT= 51789 LenC2= 8960 LenP2D= 28927. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 7.45D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 208 208 208 208 208 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -748.550173100767 -748.620846866749 -0.070673765982 -748.726626518871 -0.105779652122 -748.399983104904 0.326643413968 -748.795555098588 -0.395571993684 -748.821342399072 -0.025787300484 -748.823353265402 -0.002010866330 -748.823620260884 -0.000266995482 -748.823657975721 -0.000037714836 -748.823663818498 -0.000005842777 -748.823787319155 -0.000123500658 -748.823787151637 0.000000167518 -748.823787624237 -0.000000472600 -748.823787844405 -0.000000220167 -748.823787877360 -0.000000032955 -748.823787878454 -0.000000001094 -748.823787878557 -0.000000000104 -748.823787878571 -0.000000000014 -748.823787878562 0.000000000009 -748.823787879 19 7.449595484474e+02 -4.130342535709e+03 1.442375130822e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754527. IVT= 158932 IEndB= 158932 NGot= 402653184 MDV= 137867738 LenX= 137867738 LenY= 137821501 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= 23005 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269605965. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 9.60D-15 1.00D-09 XBig12= 5.51D+02 1.59D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.60D-15 1.00D-09 XBig12= 2.42D+02 2.67D+00. 105 vectors produced by pass 2 Test12= 9.60D-15 1.00D-09 XBig12= 9.68D-01 9.41D-02. 105 vectors produced by pass 3 Test12= 9.60D-15 1.00D-09 XBig12= 4.76D-04 1.54D-03. 68 vectors produced by pass 4 Test12= 9.60D-15 1.00D-09 XBig12= 3.80D-08 2.51D-05. 8 vectors produced by pass 5 Test12= 9.60D-15 1.00D-09 XBig12= 3.60D-12 1.43D-07. 2 vectors produced by pass 6 Test12= 9.60D-15 1.00D-09 XBig12= 9.96D-16 1.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 498 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 265.742 -3.945 215.649 13.602 0.307 113.019 441.974 -14.597 439.786 42.569 -1.702 206.160 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2245S 2018-04-15T18:15:30.000+02:00 -18.79335 -14.03408 -9.94037 -9.93355 -9.91618 -9.91463 -9.91420 -9.91364 -9.90411 -9.90187 -9.90124 -9.90114 -9.90012 -9.90002 -9.89932 -9.89883 -9.89257 -9.89139 -0.96914 -0.80778 -0.77432 -0.76747 -0.70420 -0.69671 -0.67143 -0.66921 -0.63833 -0.61977 -0.60208 -0.55279 -0.54331 -0.53909 -0.52376 -0.49453 -0.46565 -0.44527 -0.41536 -0.41376 -0.40558 -0.40122 -0.39441 -0.38969 -0.38043 -0.37235 -0.37143 -0.36821 -0.36688 -0.35333 -0.34362 -0.33945 -0.32948 -0.32404 -0.31231 -0.31031 -0.30105 -0.29742 -0.29118 -0.28937 -0.23501 -0.22664 -0.22013 -0.21591 -0.21481 -0.18208 -0.07185 -0.04039 -0.03557 -0.02776 0.01640 0.03487 0.08937 0.09203 0.09446 0.10057 0.10415 0.10566 0.11418 0.12117 0.13919 0.14008 0.15269 0.15445 0.15813 0.15940 0.16332 0.16534 0.17236 0.17684 0.17886 0.18130 0.18774 0.18892 0.20310 0.20492 0.20765 0.22488 0.22944 0.24833 0.24960 0.24995 0.25267 0.25960 0.26644 0.26724 0.27909 0.28349 0.30125 0.30602 0.31122 0.32170 0.32478 0.33157 0.33844 0.34433 0.34852 0.35500 0.36073 0.36212 0.37671 0.38363 0.39100 0.39691 0.40081 0.40212 0.40462 0.41235 0.41564 0.41997 0.42325 0.43118 0.43656 0.44168 0.45410 0.46773 0.47030 0.48976 0.49517 0.51440 0.52812 0.53165 0.54573 0.55347 0.56943 0.59176 0.61439 0.62898 0.63532 0.64154 0.65300 0.66975 0.68067 0.69183 0.71467 0.73301 0.75855 0.76071 0.78838 0.79243 0.81098 0.84823 0.86040 0.87939 0.89528 0.89612 0.91417 0.93233 0.95995 0.97438 0.98861 1.00378 1.01139 1.02176 1.04550 1.04789 1.05832 1.06201 1.07707 1.08398 1.08832 1.09548 1.10630 1.12032 1.13590 1.18535 1.19643 1.20742 1.22501 1.24168 1.27688 1.28613 1.36004 1.38601 1.44618 1.47747 1.49137 1.68962 22.29071 22.41682 22.51959 22.53610 22.57002 22.57759 22.58654 22.60288 22.63680 22.65611 22.66759 22.70102 22.71684 22.72577 22.79082 22.79201 31.51492 41.49779 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.263761 -0.043932 0.324048 0.328769 -0.042964 -0.375025 -0.376432 -0.386732 -0.345683 0.435832 0.434852 -0.404289 -0.393777 -0.378210 -0.401656 -0.808971 -0.807164 -0.487982 0.255576 0.258242 0.258820 0.258405 0.229883 0.230411 0.228122 0.228896 0.225696 0.224427 0.236458 0.235586 0.225852 0.226433 0.225459 0.224059 0.220751 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N C C C C C C C C C C C C C C C C -0.263761 -0.043932 0.324048 0.328769 -0.042964 -0.119449 -0.118190 -0.127912 -0.087278 0.435832 0.434852 -0.174406 -0.163365 -0.150087 -0.172760 -0.122390 -0.119294 0.182288 0.00000 -7.85002051e-02 -3.08013164e-01 -3.52181797e-03 2.65741811e+02 -3.94493422e+00 2.15648976e+02 1.36021815e+01 3.07069146e-01 1.13019081e+02 -23.0130 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