Gaussian 09 GINC-KIMIK2034 CBGUSER 000140462 EM64L-G09RevD.01 13-Jul-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 240.17269999999985 0 1 AuxInfo=1/0/N:18,16,17,12,15,13,14,10,11,7,19,8,5,9,6,4,3,1,2/E:(2,3)(6,7)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.1,18.1,19.1/rA:29O1O1NN1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHH/rB:;s1s2;;;s3s5;s5;;s7s8;s5;s6;s10;s8;s8;s11s12;s13;s14;s16s17;s4s9;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29564.inp" -scrdir="/scratch/" chk=000140462.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 000140462 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 14 14 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 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 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 1 2 3 4 5 5 5 6 7 7 8 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 3 3 6 19 6 7 10 11 9 20 9 13 14 19 12 21 15 22 15 23 16 24 17 25 26 18 27 18 28 29 1.2522 1.2524 1.4238 1.1606 1.389 1.4701 1.3895 1.3949 1.36 1.0889 1.4544 1.3948 1.395 1.4396 1.3949 1.0872 1.3949 1.087 1.3949 1.086 1.395 1.0872 1.3948 1.0874 1.0861 1.395 1.0861 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 6 6 7 3 3 5 5 5 9 9 9 13 7 7 8 5 5 12 6 6 15 10 10 15 8 8 16 8 8 17 11 11 12 13 13 18 14 14 18 16 16 17 3 3 3 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 17 17 17 18 18 18 2 6 6 7 10 10 5 11 11 9 20 20 13 14 14 8 19 19 12 21 21 15 22 22 15 23 23 16 24 24 17 25 25 12 26 26 18 27 27 18 28 28 17 29 29 122.8466 118.5888 118.5646 121.3832 120.8163 117.8005 121.8314 118.5699 119.5987 125.6448 114.6274 119.7252 120.0023 119.9975 120.0001 123.8191 117.2408 118.9393 119.5891 121.3185 119.0924 119.9931 122.3801 117.6268 119.9883 120.0155 119.9963 119.9957 121.024 118.9801 120.0009 120.9208 119.0783 120.0146 120.0299 119.9555 120.0041 120.0092 119.9866 120.0047 120.0037 119.9916 119.9945 120.0014 120.0042 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 A46 A47 4 4 19 19 9 9 1 1 -1 -2 180.6024 estimate D2E/DX2|estimate D2E/DX2 180.6893 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 1 1 2 2 7 7 10 10 6 6 10 10 6 6 7 7 3 3 5 5 5 5 20 20 13 13 14 14 9 9 14 14 9 9 13 13 5 5 21 21 6 6 22 22 10 10 23 23 8 8 24 24 8 8 25 25 13 13 27 27 14 14 28 28 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 5 11 5 11 3 11 3 11 9 20 9 20 12 21 12 21 15 22 15 22 8 19 8 19 7 19 7 19 16 24 16 24 17 25 17 25 15 23 15 23 12 26 12 26 11 26 11 26 18 27 18 27 18 28 18 28 17 29 17 29 16 29 16 29 -179.9401 -0.0028 0.0291 179.9665 0.0315 -179.9052 179.9575 0.0207 -90.5718 90.0206 89.5001 -89.9076 -0.0199 -179.9471 179.9086 -0.0185 -179.9455 0.0449 -0.0067 179.9836 179.6685 -0.0063 -0.9516 179.3736 -89.6782 89.9914 90.3453 -89.9851 -179.991 -0.1229 -0.0146 179.8536 -179.9972 -0.014 0.0264 -179.9904 0.0051 -179.9812 179.9339 -0.0524 -0.0078 179.9966 -179.9987 0.0058 0.0087 -179.9958 179.9949 -0.0096 -0.0055 179.9678 -179.8763 0.0969 -0.0181 179.989 179.9984 0.0054 0.0138 -179.9996 -179.9595 0.0271 -0.002 -179.9886 179.991 0.0044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 47400 LenC2= 8030 LenP2D= 26743. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.53D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00425 0.00514 0.01529 0.01905 0.01932 0.01988 0.02086 0.02112 0.02149 0.02154 0.02156 0.02156 0.02157 0.02157 0.02157 0.02160 0.02162 0.02173 0.02177 0.02200 0.02315 0.02423 0.02596 0.04735 0.07999 0.09161 0.14535 0.15757 0.15927 0.15959 0.15998 0.16000 0.16002 0.16014 0.16042 0.16228 0.20148 0.21715 0.21991 0.22007 0.22341 0.22534 0.23628 0.24209 0.24986 0.25066 0.27419 0.28140 0.29942 0.34947 0.35069 0.35121 0.35173 0.35243 0.35263 0.35265 0.35273 0.35278 0.35389 0.37977 0.39435 0.39663 0.40188 0.41107 0.42194 0.43152 0.43674 0.45992 0.46167 0.46423 0.46521 0.46571 0.46914 0.47434 0.50288 0.57223 0.76409 0.78919 0.83680 1.21536 RFO step: Lambda=-3.78609587D-09. 1 2 0.00038083 0.00000023 0.00000021 0.00000001 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.44061 2.44941 2.80878 2.26221 2.71082 2.78215 2.69547 2.67217 2.61088 2.06421 2.82166 2.69154 2.68850 2.72914 2.65947 2.06473 2.65664 2.06501 2.67476 2.06883 2.66251 2.06995 2.66509 2.07098 2.06770 2.67502 2.06987 2.67116 2.06974 2.06990 2.14381 2.05954 2.07971 2.14876 2.02346 2.10829 2.12858 2.01833 2.13567 2.23766 2.01847 2.02705 2.11549 2.09787 2.06981 2.13620 2.12494 2.02170 2.13117 2.07477 2.07681 2.09152 2.06804 2.12355 2.10106 2.08412 2.09795 2.10297 2.10046 2.07886 2.10716 2.08887 2.08712 2.08339 2.09452 2.10528 2.10218 2.08636 2.09450 2.09837 2.08800 2.09681 2.08552 2.09804 2.09953 3.18151 3.16034 -2.97314 0.20489 0.18464 -2.92052 0.11874 -3.06173 -3.10095 0.00176 -2.59857 0.54634 0.62480 -2.51348 0.01054 -3.09911 3.07598 -0.03367 3.09462 -0.03382 -0.01038 -3.13882 -3.13244 0.03860 0.00582 -3.10632 -0.37705 2.73671 2.76982 -0.39960 3.12061 -0.06649 -0.02618 3.06991 -3.12005 0.01355 0.02669 -3.12290 -0.01427 3.13917 3.09534 -0.03440 0.00678 -3.13290 3.13478 -0.00490 0.00521 -3.13831 3.13486 -0.00866 0.00790 3.13131 -3.08875 0.03466 -0.00884 3.13483 3.14074 0.00123 0.01040 3.13744 -3.11292 0.01411 -0.00994 -3.13696 3.12956 0.00254 -0.00001 -0.00002 0.00002 0.00001 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 0.00000 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 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 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 0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00001 -0.00003 0.00002 0.00001 0.00000 0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 0.00113 0.00112 0.00116 0.00115 0.00002 0.00004 -0.00007 -0.00006 -0.00018 -0.00016 -0.00008 -0.00006 0.00010 0.00010 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00003 0.00002 0.00002 -0.00001 0.00000 -0.00005 -0.00005 -0.00004 -0.00005 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00005 -0.00005 -0.00005 -0.00005 0.00007 0.00007 0.00008 0.00008 -0.00003 -0.00003 -0.00004 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00003 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 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 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00016 0.00013 0.00014 0.00011 -0.00011 -0.00008 -0.00009 -0.00005 -0.00004 -0.00005 -0.00006 -0.00008 0.00004 0.00005 0.00007 0.00007 0.00005 0.00003 0.00002 -0.00001 0.00006 0.00002 0.00007 0.00003 -0.00001 0.00003 -0.00001 0.00003 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00005 0.00004 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00003 0.00005 0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 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 0.00003 0.00000 -0.00003 -0.00002 0.00000 0.00001 -0.00005 0.00004 0.00002 0.00003 0.00002 -0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00005 -0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00006 0.00129 0.00125 0.00130 0.00125 -0.00009 -0.00004 -0.00016 -0.00011 -0.00022 -0.00021 -0.00015 -0.00014 0.00014 0.00014 0.00007 0.00008 0.00004 0.00000 0.00000 -0.00004 0.00007 0.00004 0.00006 0.00003 -0.00006 -0.00002 -0.00005 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00006 -0.00006 -0.00006 -0.00007 0.00009 0.00007 0.00013 0.00012 -0.00006 -0.00005 -0.00006 -0.00004 -0.00001 -0.00003 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00003 0.00000 0.00002 2.44060 2.44938 2.80883 2.26221 2.71080 2.78214 2.69548 2.67216 2.61087 2.06422 2.82169 2.69154 2.68850 2.72913 2.65948 2.06473 2.65665 2.06501 2.67477 2.06883 2.66251 2.06995 2.66510 2.07098 2.06770 2.67503 2.06987 2.67116 2.06974 2.06990 2.14384 2.05953 2.07969 2.14874 2.02346 2.10830 2.12853 2.01837 2.13569 2.23769 2.01848 2.02700 2.11550 2.09786 2.06981 2.13618 2.12499 2.02166 2.13117 2.07478 2.07681 2.09151 2.06806 2.12354 2.10105 2.08411 2.09796 2.10297 2.10047 2.07886 2.10716 2.08888 2.08712 2.08339 2.09451 2.10528 2.10218 2.08636 2.09450 2.09837 2.08800 2.09681 2.08552 2.09804 2.09953 3.18153 3.16040 -2.97184 0.20614 0.18594 -2.91927 0.11865 -3.06178 -3.10111 0.00165 -2.59879 0.54613 0.62465 -2.51362 0.01068 -3.09896 3.07605 -0.03359 3.09466 -0.03381 -0.01038 -3.13886 -3.13237 0.03864 0.00588 -3.10630 -0.37711 2.73669 2.76977 -0.39961 3.12062 -0.06649 -0.02617 3.06990 -3.12004 0.01355 0.02670 -3.12289 -0.01433 3.13911 3.09528 -0.03447 0.00686 -3.13283 3.13491 -0.00478 0.00515 -3.13836 3.13480 -0.00871 0.00789 3.13128 -3.08875 0.03465 -0.00887 3.13482 3.14071 0.00122 0.01040 3.13742 -3.11290 0.01411 -0.00992 -3.13692 3.12956 0.00256 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.003368 0.000381 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.027150e-08 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 1 2 3 4 5 5 5 6 7 7 8 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 3 3 6 19 6 7 10 11 9 20 9 13 14 19 12 21 15 22 15 23 16 24 17 25 26 18 27 18 28 29 1.2915 1.2962 1.4863 1.1971 1.4345 1.4722 1.4264 1.4141 1.3816 1.0923 1.4932 1.4243 1.4227 1.4442 1.4073 1.0926 1.4058 1.0928 1.4154 1.0948 1.4089 1.0954 1.4103 1.0959 1.0942 1.4156 1.0953 1.4135 1.0953 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 2 6 6 7 3 3 5 5 5 9 9 9 13 7 7 8 5 5 12 6 6 15 10 10 15 8 8 16 8 8 17 11 11 12 13 13 18 14 14 18 16 16 17 3 3 3 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 17 17 17 18 18 18 2 6 6 7 10 10 5 11 11 9 20 20 13 14 14 8 19 19 12 21 21 15 22 22 15 23 23 16 24 24 17 25 25 12 26 26 18 27 27 18 28 28 17 29 29 122.8315 118.0028 119.1588 123.1149 115.9358 120.796 121.9589 115.6419 122.3648 128.2087 115.6497 116.1413 121.2087 120.1993 118.5913 122.3951 121.7502 115.8349 122.1072 118.8754 118.9926 119.8352 118.4897 121.6707 120.3816 119.411 120.2038 120.4916 120.3477 119.1102 120.7315 119.6836 119.5833 119.3694 120.007 120.6235 120.4459 119.5398 120.0061 120.228 119.6335 120.1384 119.4915 120.2089 120.2942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A46 4 19 9 1 -1 182.287 -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 1 1 2 2 7 7 10 10 6 6 10 10 6 6 7 7 3 3 5 5 5 5 20 20 13 13 14 14 9 9 14 14 9 9 13 13 5 5 21 21 6 6 22 22 10 10 23 23 8 8 24 24 8 8 25 25 13 13 27 27 14 14 28 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 5 11 5 11 3 11 3 11 9 20 9 20 12 21 12 21 15 22 15 22 8 19 8 19 7 19 7 19 16 24 16 24 17 25 17 25 15 23 15 23 12 26 12 26 11 26 11 26 18 27 18 27 18 28 18 28 17 29 17 29 16 29 16 -170.3482 11.7392 10.579 -167.3336 6.8035 -175.4244 -177.6713 0.1007 -148.8869 31.303 35.7983 -144.0118 0.6039 -177.5658 176.2408 -1.9289 177.3087 -1.9376 -0.5947 -179.8409 -179.4758 2.2116 0.3334 -177.9792 -21.6036 156.8022 158.6987 -22.8955 178.7978 -3.8094 -1.4998 175.893 -178.7654 0.7764 1.5291 -178.9291 -0.8176 179.8612 177.35 -1.9711 0.3882 -179.5021 179.6098 -0.2805 0.2983 -179.812 179.614 -0.4963 0.4526 179.4108 -176.9723 1.9859 -0.5068 179.6128 179.9509 0.0705 0.5961 179.7618 -178.3573 0.8085 -0.5693 -179.7343 179.3105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.17269999999985 AuxInfo=1/0/N:18,16,17,12,15,13,14,10,11,7,19,8,5,9,6,4,3,1,2/E:(2,3)(6,7)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.1,18.1,19.1/rA:29O1O1NN1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHH/rB:;s1s2;;;s3s5;s5;;s7s8;s5;s6;s10;s8;s8;s11s12;s13;s14;s16s17;s4s9;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.199502 0.000000 1.252201 1.252420 0.000000 5.264357 4.259384 4.396712 0.000000 3.576278 2.756386 2.458153 3.598138 0.000000 2.302512 2.302409 1.423814 4.066841 1.388955 0.000000 4.157284 2.513640 2.905819 3.448426 1.470083 2.493390 0.000000 5.800293 3.721095 4.647347 3.534041 3.864212 4.716556 2.483289 0.000000 4.774730 2.948618 3.578500 2.600153 2.518104 3.401375 1.359971 1.454443 0.000000 4.718584 4.144905 3.729205 4.027625 1.389530 2.416073 2.448952 4.655561 3.343741 0.000000 2.693028 3.555341 2.423345 4.843529 2.406002 1.394901 3.765089 6.039223 4.662796 2.789833 0.000000 4.921060 4.951809 4.213443 4.810669 2.406396 2.789923 3.735853 5.991737 4.620956 1.394917 2.416171 0.000000 5.773898 3.637217 4.775493 4.265581 4.688205 5.236410 3.343891 1.394823 2.467746 5.709232 6.608999 6.989623 0.000000 7.090361 5.032644 5.894495 4.265665 4.695325 5.764833 3.348695 1.394986 2.467826 5.170905 7.022471 6.543714 2.416046 0.000000 4.087680 4.716839 3.705996 5.173061 2.778226 2.415929 4.247837 6.580089 5.160616 2.415891 1.394870 1.394878 7.375220 7.355691 0.000000 7.047101 4.908401 6.095860 5.441416 6.011653 6.601597 4.609013 2.415975 3.746861 6.969950 7.982993 8.290233 1.394965 2.789710 8.734914 0.000000 8.160537 6.015708 7.006929 5.441504 6.017060 7.027959 4.612357 2.416050 3.746844 6.536158 8.328372 7.917773 2.789826 1.394817 8.718280 2.415966 0.000000 8.141890 5.964266 7.092658 5.942864 6.576711 7.386986 5.127312 2.789849 4.244292 7.324170 8.750432 8.697494 2.416188 2.415974 9.333080 1.394951 1.394844 0.000000 4.876919 3.496480 3.833531 1.160633 2.876889 3.547745 2.390455 2.492825 1.439600 3.498284 4.575288 4.537070 3.340625 3.340631 4.993125 4.588241 4.588234 5.098914 0.000000 4.530352 2.789560 3.322765 4.494933 2.163549 3.064973 1.088890 2.722157 2.122201 3.016848 4.314421 4.280412 3.431210 3.428834 4.803778 4.525686 4.523704 4.982680 3.391243 0.000000 5.693031 4.825377 4.619038 4.206634 2.164109 3.407355 2.666320 4.502714 3.374809 1.087219 3.876954 2.145373 5.717066 4.722922 3.395006 6.864885 6.061876 7.011245 3.627270 3.115200 0.000000 2.415109 3.924470 2.678663 5.539037 3.407445 2.179783 4.668248 6.843862 5.508769 3.876192 1.087034 3.384623 7.260147 7.918733 2.129208 8.628364 9.189250 9.503445 5.362949 5.175405 4.963091 0.000000 5.982330 6.017578 5.299394 5.470295 3.391695 3.875906 4.602131 6.740013 5.419654 2.154233 3.400220 1.085983 7.836454 7.124891 2.153994 9.095528 8.490023 9.384249 5.282951 5.099743 2.466810 4.274744 0.000000 4.972791 2.930100 4.111690 4.253219 4.563614 4.821841 3.404406 2.165791 2.702397 5.752033 6.173412 6.924416 1.087191 3.408099 7.103341 2.144180 3.876890 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22.77099 22.79668 31.34575 31.50263 41.46520 41.57940 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 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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 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13267 0.85887 0.98626 0.92077 1.17089 1.11620 1.03325 0.32274 0.29793 0.34806 1.13266 0.85886 0.98407 0.93219 0.91402 1.35525 1.05580 0.15771 0.42733 0.36214 1.15951 0.83049 0.89715 0.58820 0.96950 1.02247 0.98199 0.06034 0.16921 0.28987 1.16036 0.82966 0.94838 0.73577 0.84780 0.84145 1.05152 0.20155 0.21470 0.15308 1.17429 0.81380 0.76031 0.37644 0.92587 0.93318 0.77773 -0.13534 -0.07945 0.16692 1.17424 0.81377 0.76285 0.35267 0.94644 0.81845 0.86946 -0.12273 -0.00670 0.19108 1.17440 0.81382 0.75850 0.54148 0.90141 0.74942 0.94788 0.03608 0.22730 0.21773 1.17427 0.81383 0.75401 0.42906 0.90038 0.93398 0.80750 -0.12012 -0.17694 0.20110 1.17427 0.81393 0.75423 0.37199 0.94204 0.83642 0.86244 -0.16127 0.21741 -0.08352 1.17434 0.81398 0.75435 0.54078 0.93297 0.92888 0.77559 0.09042 0.11472 0.22453 1.17435 0.81396 0.75667 0.55630 0.92400 0.95640 0.74906 0.11603 0.11708 0.20544 1.17441 0.81406 0.76179 0.52336 0.92619 0.94933 0.73788 -0.00587 0.13565 0.20853 1.17436 0.81396 0.75448 0.54328 0.93003 0.93121 0.76902 0.08807 0.15590 0.22635 1.17436 0.81397 0.75372 0.53391 0.92210 0.93430 0.77439 0.06771 0.20098 0.22743 1.17437 0.81410 0.75666 0.52728 0.95139 0.91211 0.76404 0.13033 -0.04466 0.21860 1.17438 0.81410 0.75688 0.50709 0.91975 0.94014 0.76480 -0.00061 0.12522 0.22085 1.17438 0.81412 0.75664 0.50435 0.92362 0.93303 0.76893 0.04167 0.07255 0.23363 1.17439 0.81413 0.75677 0.51937 0.94168 0.91605 0.76531 0.14807 -0.02206 0.22593 1.17457 0.81351 0.78039 0.35589 0.80687 0.81128 0.93943 0.23640 0.20411 0.17023 0.51387 0.20229 0.51595 0.21982 0.50984 0.19932 0.51833 0.23263 0.51648 0.21448 0.51901 0.23309 0.51747 0.23401 0.51970 0.24232 0.52011 0.24471 0.52009 0.24270 -0.9106 -3.3678 4.2603 5.5065 -82.3179 -108.4233 -120.3354 10.2565 -0.0124 -6.3797 21.3743 -4.7311 -16.6432 10.2565 -0.0124 -6.3797 -21.6002 -44.3184 28.0974 19.0323 -26.5039 10.3833 -6.1680 17.5108 10.8729 -3.5139 -4606.2420 -1286.0798 -644.5662 119.6083 85.5960 110.0145 -13.2014 -19.5341 -21.7214 -1038.9793 -1080.7141 -315.5926 -24.5578 -20.5310 -23.0848 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 0 240.17269999999985 AuxInfo=1/0/N:18,16,17,12,15,13,14,10,11,7,19,8,5,9,6,4,3,1,2/E:(2,3)(6,7)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.1,18.1,19.1/rA:29O1O1NN1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHH/rB:;s1s2;;;s3s5;s5;;s7s8;s5;s6;s10;s8;s8;s11s12;s13;s14;s16s17;s4s9;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.272284 0.000000 1.291513 1.296171 0.000000 7.292445 5.846323 6.068567 0.000000 3.694863 2.886561 2.554247 3.873375 0.000000 2.383235 2.401381 1.486343 5.160724 1.434506 0.000000 4.300763 2.703741 3.029307 3.583301 1.472250 2.555959 0.000000 6.466055 4.388328 5.210266 3.535999 3.925117 5.037499 2.519698 0.000000 5.584647 3.771648 4.294863 2.640719 2.567618 3.811958 1.381617 1.493158 0.000000 4.805665 4.297838 3.816106 3.490631 1.426380 2.425323 2.520396 4.597327 3.141328 0.000000 2.719197 3.629573 2.455161 5.934712 2.495808 1.414052 3.854621 6.353542 5.034253 2.816693 0.000000 4.983978 5.084312 4.286720 4.536244 2.479723 2.803529 3.821411 5.999434 4.534302 1.407333 2.435482 0.000000 6.199392 4.006838 5.054320 4.872552 4.463467 5.277149 3.005230 1.424303 2.542065 5.438816 6.677601 6.798227 0.000000 7.865151 5.801591 6.597347 3.578972 5.072336 6.304487 3.773907 1.422692 2.527976 5.467705 7.553778 6.858305 2.447884 0.000000 4.123998 4.823045 3.761182 5.675339 2.881403 2.440064 4.351606 6.762902 5.329384 2.449268 1.405832 1.415422 7.338159 7.795389 0.000000 7.399187 5.203677 6.325604 5.920651 5.863414 6.653902 4.400104 2.459724 3.832782 6.804121 8.059447 8.176661 1.408937 2.820458 8.737086 0.000000 8.841181 6.684126 7.615113 4.915884 6.340620 7.495481 4.958500 2.462449 3.826353 6.829349 8.799781 8.228602 2.825444 1.410306 9.125761 2.443754 0.000000 8.644102 6.440044 7.505602 5.947745 6.679746 7.651801 5.216797 2.848970 4.341974 7.411923 9.028095 8.816805 2.451567 2.448308 9.549476 1.415562 1.413518 0.000000 6.421404 4.825063 5.155222 1.197107 3.053382 4.383854 2.468708 2.488909 1.444196 3.041225 5.361007 4.314008 3.777176 2.883019 5.335302 4.924680 4.281541 5.135957 0.000000 3.983093 2.223784 2.790891 4.592405 2.180132 2.799594 1.092332 2.677558 2.105210 3.403072 4.174585 4.595986 2.625764 4.048044 4.911753 3.953623 5.012869 4.980819 3.428708 0.000000 5.791351 4.997749 4.717207 2.781278 2.175673 3.421922 2.725474 4.260862 2.881033 1.092611 3.908574 2.159859 5.316010 4.884713 3.431169 6.602976 6.263788 7.013586 2.480103 3.697976 0.000000 2.322212 3.886334 2.606569 6.951325 3.467744 2.160506 4.714563 7.194777 5.948789 3.908926 1.092755 3.439434 7.366207 8.457018 2.187151 8.714565 9.654502 9.775137 6.356975 4.868877 5.000907 0.000000 6.051591 6.159253 5.381381 4.731203 3.461276 3.898244 4.685464 6.653957 5.204258 2.166177 3.430303 1.094776 7.584467 7.347529 2.181986 8.931952 8.733963 9.449795 4.748158 5.523277 2.474750 4.353268 0.000000 5.238699 3.045542 4.168082 5.286081 4.070530 4.621540 2.729891 2.192027 2.772321 5.249886 6.034686 6.522405 1.095369 3.446404 6.861585 2.164844 3.919683 3.436371 4.131688 2.068809 5.349550 6.611090 7.414495 0.000000 8.307891 6.369875 7.019247 2.912296 5.170756 6.509391 4.074708 2.183870 2.737511 5.281944 7.641779 6.612856 3.443576 1.095914 7.689534 3.916345 2.171648 3.437921 2.537679 4.586145 4.533828 8.615024 6.954356 4.358160 0.000000 4.757563 5.768909 4.625144 6.563405 3.975579 3.432791 5.445630 7.848697 6.405515 3.442918 2.170750 2.185972 8.431028 8.855494 1.094180 9.829618 10.197274 10.640893 6.330449 5.986380 4.335337 2.526840 2.523567 7.938488 8.704764 0.000000 7.497311 5.361437 6.548329 6.922327 6.481278 7.091006 5.062084 3.448378 4.709565 7.546328 8.500987 8.878815 2.169464 3.915611 9.308209 1.095327 3.437718 2.180445 5.889578 4.430506 7.454038 9.049468 9.699790 2.482075 5.011463 10.389752 0.000000 9.890933 7.748618 8.650287 5.343743 7.233149 8.450853 5.906251 3.450587 4.698329 7.582560 9.716366 8.959462 3.920675 2.171648 9.945688 3.438983 1.095257 2.179968 4.914193 6.039884 6.908936 10.608759 9.368855 5.014767 2.492898 10.998079 4.346862 0.000000 9.574767 7.370386 8.477163 6.964029 7.756706 8.695734 6.289193 3.944312 5.437305 8.500155 10.081384 9.904802 3.443364 3.441735 10.629407 2.182636 2.181707 1.095343 6.201826 5.991977 8.089916 10.802595 10.532446 4.337458 4.342612 11.721462 2.514489 2.515973 0.000000 0.6867691 0.2216258 0.1728379 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= 207 208 208 208 208 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 47400 LenC2= 7924 LenP2D= 26185. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.53D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 206 206 206 206 206 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -835.941477876911 -835.985372641327 -0.043894764417 -830.439493047489 5.545879593838 -835.898463185750 -5.458970138260 -836.204169667297 -0.305706481548 -836.020670623797 0.183499043500 -836.166184477308 -0.145513853512 -836.297738884073 -0.131554406765 -836.309551808084 -0.011812924011 -836.316011147527 -0.006459339443 -836.316549405479 -0.000538257952 -836.316597809088 -0.000048403609 -836.316607221115 -0.000009412027 -836.316675075493 -0.000067854378 -836.316672957725 0.000002117768 -836.316676312807 -0.000003355082 -836.316676424005 -0.000000111198 -836.316676460555 -0.000000036550 -836.316676469536 -0.000000008981 -836.316676475340 -0.000000005803 -836.316676475622 -0.000000000282 -836.316676475656 -0.000000000035 -836.316676475664 -0.000000000007 -836.316676476 23 8.335707870820e+02 -4.504997525135e+03 1.557065268615e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 939524096 MDV= 693937579 LenX= 693937579 LenY= 693893038 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.58260706e-01 -1.32500853e+00 1.67612049e+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 8 8 7 7 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 -0.035300667 0.035134739 -0.012402486 0.051603227 0.011692053 0.009650088 -0.004790528 -0.004435524 -0.000003045 -0.024009166 -0.018274262 -0.075977846 0.027786837 -0.002428415 0.000433542 -0.024529799 -0.017611822 0.000066525 0.011756307 0.002806080 0.006887693 0.004598104 -0.000392980 0.001463998 -0.029340580 -0.012885303 -0.005722858 -0.006530049 -0.013027753 0.001830151 -0.020308983 0.004093008 -0.003542887 -0.004145643 -0.012062441 0.001989880 -0.001239356 0.014745427 -0.003795870 0.002867051 -0.012875389 0.002440511 -0.008164522 0.000651581 -0.001334862 0.004603165 0.009012171 -0.000659326 0.006542854 -0.008354786 0.003133816 0.012942422 0.001975170 0.002110838 0.026382550 0.018549184 0.069249661 0.006301805 0.003163239 0.004513427 0.005761730 -0.000848249 0.000555948 0.002688429 0.007281856 -0.001000265 -0.002135597 -0.005912164 0.000484092 -0.005836027 0.002447722 -0.001115768 -0.004377065 -0.004312426 -0.000392081 -0.005514583 0.000082324 -0.001034866 0.002155673 0.005992788 -0.000525627 0.003656112 -0.005086534 0.001684573 0.006576301 0.000880708 0.001013043 0.075977846 0.016332229 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -836.350327155486 -836.350376826523 -0.000049671037 -836.350377240079 -0.000000413557 -836.350376769217 0.000000470863 -836.350377341167 -0.000000571951 -836.350377406419 -0.000000065251 -836.350377406946 -0.000000000527 -836.350377407034 -0.000000000088 -836.350377407062 -0.000000000028 -836.350377407070 -0.000000000008 -836.350377407 10 8.322428420530e+02 -4.422536197985e+03 1.516480740383e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 939524096 MDV= 693937579 LenX= 693937579 LenY= 693893038 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= 22155 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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 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 -18.811015 -18.809614 -14.221853 -14.030847 -9.991423 -9.972292 -9.970901 -9.964272 -9.949552 -9.947843 -9.946203 -9.944788 -9.943537 -9.942917 -9.923258 -9.922776 -9.922665 -9.921981 -9.921631 -1.119234 -0.962613 -0.854159 -0.832589 -0.802360 -0.767651 -0.752870 -0.725076 -0.692159 -0.681211 -0.655969 -0.621470 -0.580925 -0.568763 -0.551309 -0.549073 -0.510569 -0.492934 -0.479983 -0.473669 -0.464168 -0.450173 -0.441026 -0.430551 -0.419977 -0.412544 -0.406552 -0.390733 -0.385482 -0.372763 -0.361258 -0.355296 -0.346919 -0.333411 -0.329276 -0.320242 -0.313028 -0.305921 -0.294116 -0.278712 -0.269958 -0.265744 -0.262751 -0.246131 -0.242221 -0.220058 -0.150785 -0.114504 -0.065390 -0.056932 -0.051832 -0.043454 -0.026021 0.041219 0.045692 0.065745 0.076713 0.086315 0.098928 0.106110 0.109943 0.117385 0.121163 0.123426 0.129288 0.141644 0.147472 0.150067 0.166263 0.176707 0.183207 0.192657 0.202191 0.208582 0.215172 0.222868 0.229121 0.234176 0.237359 0.251508 0.255611 0.260145 0.272521 0.285825 0.291073 0.305684 0.311374 0.315395 0.320296 0.324011 0.330542 0.336252 0.341514 0.342649 0.349948 0.358340 0.360267 0.361754 0.368591 0.371985 0.379986 0.387876 0.388542 0.390955 0.397667 0.401958 0.422861 0.426001 0.440370 0.446420 0.455015 0.459913 0.465430 0.475312 0.482655 0.503111 0.507720 0.526800 0.537173 0.543753 0.557753 0.559565 0.580066 0.589627 0.593789 0.594216 0.605932 0.620144 0.632439 0.637225 0.646945 0.661624 0.663350 0.676463 0.700011 0.714947 0.715790 0.745731 0.759959 0.805428 0.827783 0.849676 0.869630 0.878292 0.904921 0.916988 0.930279 0.938080 0.955633 0.971021 0.974712 0.992110 1.028495 1.040208 1.045081 1.079089 1.115371 1.125049 1.135903 1.173592 1.181308 1.215664 1.248383 1.289077 1.301058 1.322939 1.370046 1.390973 1.448130 1.466786 1.571577 1.742461 22.232348 22.374858 22.471092 22.517404 22.539766 22.542642 22.589287 22.616576 22.631039 22.640699 22.667636 22.678243 22.726376 22.742895 22.765662 31.331385 31.483983 41.443934 41.544371 29.116567 29.116751 22.047029 22.047749 15.953861 15.954903 15.954473 15.946852 15.953136 15.953699 15.955189 15.955483 15.953972 15.954318 15.954298 15.955882 15.954173 15.955758 15.955760 2.492578 2.817703 2.149325 1.606446 1.545379 1.582398 1.818937 1.633036 1.602958 1.706328 1.932837 1.579634 1.472376 1.522646 1.776011 1.570521 1.771471 1.253708 1.685757 1.646485 1.930554 1.393058 1.771786 1.439995 1.360418 1.296079 1.456589 1.224967 1.333494 1.136788 1.097163 1.436756 1.386805 1.131553 1.466991 1.556257 1.722727 1.515705 1.342722 2.376535 1.442405 2.171315 1.318730 2.437449 1.207451 1.360737 2.352661 1.626651 1.620028 1.509637 1.487349 1.601773 1.870674 2.302939 2.341017 1.712728 1.554055 1.533778 1.579209 1.576780 1.455128 1.605686 1.204322 1.541018 1.227039 1.725667 1.359012 1.578436 2.177264 1.672914 2.113895 1.168122 1.332153 1.403254 1.415267 1.604171 1.424578 1.434502 1.293453 1.514070 1.298947 1.439200 1.346539 1.609977 1.483400 1.443993 1.671923 1.580483 1.548352 1.736845 1.659777 1.775223 1.606258 1.820702 2.007746 1.541331 1.637966 1.562960 1.579136 1.662152 1.760144 1.567634 1.722268 2.169409 2.119452 2.083633 2.017569 2.130466 1.863924 1.714643 1.830719 1.826152 1.827749 2.014816 1.785636 1.952454 2.112122 2.361179 2.457670 2.167818 2.056169 2.283019 2.548389 2.029517 2.900905 2.273795 2.706985 2.633950 2.008271 1.761177 2.060224 2.544039 2.287970 2.191772 2.631491 2.273762 2.539887 2.327618 2.263768 2.266410 3.953339 2.600903 2.745768 2.521712 2.915428 2.804421 2.928897 2.785133 2.861459 2.922607 2.989491 2.912625 3.020034 3.213531 3.138333 2.988760 2.600957 2.626823 2.938348 2.812316 2.796394 2.767386 2.710359 2.848367 2.702362 3.599947 3.924479 3.223418 2.982710 2.885610 4.784729 5.343088 57.412573 57.406890 57.409222 57.412270 57.405152 57.404456 57.401848 57.407254 57.399702 57.402432 57.396853 57.395706 57.394750 57.380568 57.379017 80.066710 80.059091 105.851214 105.838392 8.322428420530D+02 PT5892.500S 2017-07-13T15:29:34.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O N N 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 -0.187655 -0.180034 0.031272 0.015734 0.286262 0.200463 -0.368025 0.282937 0.272057 -0.350572 -0.369281 -0.225337 -0.386659 -0.402870 -0.204231 -0.222611 -0.222912 -0.239632 -0.292662 0.283832 0.264229 0.290838 0.249032 0.269043 0.247903 0.248522 0.237975 0.235175 0.237209 0.00000 -9.97229 -9.97090 -9.96427 -9.94955 -9.94784 -9.94620 -9.94479 -9.94354 -9.94292 -9.92326 -9.92278 -9.92267 -9.92198 -9.92163 -1.11923 -0.96261 -0.85416 -0.83259 -0.80236 -0.76765 -0.75287 -0.72508 -0.69216 -0.68121 -0.65597 -0.62147 -0.58092 -0.56876 -0.55131 -0.54907 -0.51057 -0.49293 -0.47998 -0.47367 -0.46417 -0.45017 -0.44103 -0.43055 -0.41998 -0.41254 -0.40655 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13276 0.85882 0.99148 0.93250 1.09866 1.14121 1.04563 0.30345 0.32738 0.36844 1.13276 0.85882 0.99018 0.93446 0.90310 1.34469 1.03909 0.19432 0.44113 0.37151 1.15968 0.83046 0.89398 0.65500 0.94394 0.99984 0.96045 0.06582 0.16831 0.30435 1.16045 0.82960 0.95247 0.77423 0.82128 0.98720 0.89349 0.21607 0.17851 0.20328 1.17436 0.81384 0.75629 0.44174 0.91241 0.91634 0.76901 -0.15860 -0.17287 0.20231 1.17438 0.81381 0.75860 0.44444 0.94284 0.77406 0.85080 -0.12553 -0.04345 0.22514 1.17437 0.81385 0.75335 0.59416 0.90040 0.89874 0.80406 0.00230 0.16742 0.21281 1.17437 0.81383 0.75330 0.46278 0.88623 0.91981 0.79092 -0.12284 -0.23782 0.22105 1.17434 0.81392 0.75462 0.41613 0.93492 0.84559 0.83097 -0.12450 -0.00141 0.10208 1.17439 0.81397 0.75618 0.56096 0.93844 0.92355 0.74877 0.09756 0.08335 0.22598 1.17438 0.81400 0.75565 0.57692 0.91792 0.95929 0.73720 0.11308 0.10361 0.21633 1.17443 0.81408 0.75949 0.54261 0.91995 0.94949 0.72825 0.00163 0.12671 0.22775 1.17438 0.81400 0.75186 0.56876 0.93520 0.91607 0.76162 0.11497 0.11673 0.23011 1.17438 0.81399 0.75259 0.57065 0.91593 0.93176 0.76336 0.04043 0.18247 0.22532 1.17441 0.81413 0.75627 0.54507 0.94976 0.90967 0.74701 0.12615 -0.04412 0.23427 1.17441 0.81411 0.75520 0.53259 0.91209 0.93427 0.75808 -0.01661 0.13531 0.23759 1.17441 0.81413 0.75576 0.52758 0.92630 0.91997 0.75920 0.06927 0.05336 0.22775 1.17443 0.81415 0.75758 0.53493 0.93882 0.90541 0.75311 0.13778 -0.01093 0.22985 1.17460 0.81349 0.78372 0.38647 0.78332 0.90162 0.83908 0.25727 0.16679 0.18955 0.51018 0.23309 0.51292 0.22067 0.50586 0.20604 0.51361 0.24041 0.51506 0.23431 0.51366 0.23657 0.51343 0.23957 0.51518 0.25078 0.51520 0.25159 0.51515 0.24935 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O N N 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 -0.200325 -0.210068 0.018159 -0.016587 0.345166 0.184918 -0.321446 0.338376 0.253344 -0.323142 -0.368373 -0.244397 -0.383691 -0.370880 -0.212627 -0.237052 -0.227726 -0.235119 -0.295906 0.256730 0.266411 0.288100 0.245984 0.250637 0.249763 0.247006 0.234034 0.233209 0.235499 0.00000 -1.03397241e-01 -6.78335819e-01 9.62262176e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2628 -1.7242 2.4458 3.0040 -80.3790 -121.4819 -116.3605 12.5886 2.0865 -4.9210 25.6948 -15.4081 -10.2867 12.5886 2.0865 -4.9210 2.9115 5.7159 -21.0401 25.9038 -30.3680 0.7187 -8.6463 29.3467 17.4078 9.0941 -4899.0555 -2003.8373 -305.8281 295.4516 58.5571 347.8670 -215.3003 -7.2042 -156.9999 -1222.5905 -1130.6781 -391.8443 -31.3871 19.9458 55.4669 0 -836.3503774 4.114E-9 6.074E-6 19.1034512,-11.455525,-7.6479262,9.3592811,1.5512743,-3.6586584 C01 [X(C15H10N2O2)] -0.1033972 -0.6783358 0.9622622 @ 0.000004773 -0.000002880 0.000005201 -0.000020109 -0.000002774 0.000003371 0.000016326 0.000023392 -0.000000700 0.000002183 -0.000003035 -0.000007685 -0.000003808 0.000018094 -0.000000197 -0.000005054 -0.000024018 0.000000007 0.000004720 -0.000005409 -0.000000673 0.000009954 0.000003689 0.000003565 -0.000016631 -0.000004078 -0.000003637 0.000001883 -0.000007393 -0.000000227 -0.000000600 -0.000003813 -0.000002523 0.000002173 -0.000005142 -0.000001839 -0.000002463 -0.000001592 0.000000801 -0.000002919 0.000001907 -0.000002992 -0.000000665 -0.000001432 0.000000004 0.000000107 0.000003038 0.000003093 0.000001281 0.000002024 0.000000381 -0.000000056 0.000002560 0.000001487 0.000007222 0.000007262 0.000002463 0.000001276 -0.000000025 0.000001241 0.000000520 -0.000000750 0.000001142 -0.000001576 -0.000004576 0.000001971 0.000001565 -0.000003015 -0.000003428 -0.000001641 0.000001679 0.000002340 0.000001946 0.000001297 -0.000002493 0.000000052 -0.000002688 -0.000002527 -0.000001567 0.000002170 0.000002160 0.000000928 0.000002386 -0.000000818 0.000000180 0.000003122 0.000000512 240.17269999999985 AuxInfo=1/0/N:18,16,17,12,15,13,14,10,11,7,19,8,5,9,6,4,3,1,2/E:(2,3)(6,7)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.1,18.1,19.1/rA:29O1O1NN1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHH/rB:;s1s2;;;s3s5;s5;;s7s8;s5;s6;s10;s8;s8;s11s12;s13;s14;s16s17;s4s9;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2122 CBGUSER 000140462 EM64L-G09RevD.01 13-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C15H10N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.17269999999985 0 1 AuxInfo=1/0/N:18,16,17,12,15,13,14,10,11,7,19,8,5,9,6,4,3,1,2/E:(2,3)(6,7)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.1,18.1,19.1/rA:29O1O1NN1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHH/rB:;s1s2;;;s3s5;s5;;s7s8;s5;s6;s10;s8;s8;s11s12;s13;s14;s16s17;s4s9;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22834.inp" -scrdir="/scratch/" chk=000140462-Freq.chk nprocshared=8 mem=21GB #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 000140462 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 14 14 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 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 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| 0.000092 0.000031 0.127034 0.031807 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.053836e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1237.4622474825 210 496 210 65 65 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.17269999999985 AuxInfo=1/0/N:18,16,17,12,15,13,14,10,11,7,19,8,5,9,6,4,3,1,2/E:(2,3)(6,7)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.1,18.1,19.1/rA:29O1O1NN1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHH/rB:;s1s2;;;s3s5;s5;;s7s8;s5;s6;s10;s8;s8;s11s12;s13;s14;s16s17;s4s9;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.272283 0.000000 1.291512 1.296171 0.000000 7.292445 5.846323 6.068566 0.000000 3.694864 2.886561 2.554247 3.873375 0.000000 2.383234 2.401381 1.486342 5.160724 1.434506 0.000000 4.300763 2.703741 3.029307 3.583301 1.472250 2.555960 0.000000 6.466054 4.388328 5.210265 3.535999 3.925116 5.037498 2.519698 0.000000 5.584646 3.771648 4.294863 2.640719 2.567618 3.811957 1.381617 1.493157 0.000000 4.805666 4.297838 3.816106 3.490630 1.426380 2.425324 2.520396 4.597326 3.141328 0.000000 2.719197 3.629573 2.455161 5.934712 2.495808 1.414052 3.854622 6.353542 5.034253 2.816693 0.000000 4.983979 5.084312 4.286720 4.536243 2.479723 2.803529 3.821411 5.999433 4.534301 1.407333 2.435482 0.000000 6.199392 4.006838 5.054320 4.872552 4.463466 5.277149 3.005229 1.424302 2.542065 5.438816 6.677601 6.798227 0.000000 7.865151 5.801591 6.597347 3.578972 5.072336 6.304487 3.773907 1.422693 2.527976 5.467705 7.553778 6.858305 2.447884 0.000000 4.123998 4.823045 3.761182 5.675339 2.881403 2.440064 4.351607 6.762902 5.329384 2.449268 1.405832 1.415422 7.338159 7.795389 0.000000 7.399186 5.203677 6.325604 5.920652 5.863414 6.653901 4.400103 2.459724 3.832782 6.804121 8.059447 8.176661 1.408938 2.820458 8.737087 0.000000 8.841181 6.684126 7.615113 4.915885 6.340619 7.495481 4.958499 2.462449 3.826353 6.829348 8.799781 8.228602 2.825444 1.410306 9.125761 2.443754 0.000000 8.644101 6.440044 7.505602 5.947745 6.679745 7.651801 5.216797 2.848970 4.341973 7.411922 9.028095 8.816804 2.451567 2.448308 9.549476 1.415562 1.413517 0.000000 6.421404 4.825063 5.155222 1.197107 3.053382 4.383854 2.468708 2.488908 1.444197 3.041225 5.361007 4.314007 3.777176 2.883019 5.335303 4.924680 4.281540 5.135957 0.000000 3.983093 2.223785 2.790891 4.592405 2.180131 2.799594 1.092331 2.677557 2.105209 3.403072 4.174585 4.595986 2.625764 4.048044 4.911754 3.953623 5.012869 4.980819 3.428708 0.000000 5.791351 4.997748 4.717207 2.781278 2.175673 3.421922 2.725474 4.260861 2.881033 1.092610 3.908574 2.159858 5.316010 4.884713 3.431169 6.602976 6.263788 7.013585 2.480103 3.697975 0.000000 2.322213 3.886334 2.606569 6.951325 3.467745 2.160507 4.714563 7.194777 5.948789 3.908926 1.092755 3.439435 7.366207 8.457018 2.187151 8.714566 9.654502 9.775137 6.356976 4.868878 5.000907 0.000000 6.051591 6.159253 5.381380 4.731202 3.461276 3.898245 4.685465 6.653957 5.204258 2.166177 3.430303 1.094776 7.584467 7.347529 2.181986 8.931952 8.733963 9.449795 4.748158 5.523277 2.474750 4.353268 0.000000 5.238699 3.045542 4.168083 5.286080 4.070530 4.621540 2.729891 2.192026 2.772320 5.249886 6.034686 6.522405 1.095369 3.446403 6.861585 2.164843 3.919682 3.436371 4.131688 2.068809 5.349549 6.611091 7.414495 0.000000 8.307891 6.369875 7.019247 2.912296 5.170756 6.509391 4.074708 2.183871 2.737511 5.281943 7.641779 6.612856 3.443575 1.095914 7.689534 3.916345 2.171648 3.437920 2.537679 4.586145 4.533828 8.615024 6.954356 4.358159 0.000000 4.757563 5.768909 4.625143 6.563405 3.975579 3.432791 5.445630 7.848697 6.405515 3.442918 2.170750 2.185973 8.431028 8.855495 1.094180 9.829619 10.197274 10.640893 6.330450 5.986380 4.335338 2.526839 2.523567 7.938488 8.704764 0.000000 7.497311 5.361437 6.548329 6.922327 6.481277 7.091005 5.062083 3.448377 4.709564 7.546327 8.500987 8.878814 2.169464 3.915611 9.308209 1.095326 3.437717 2.180445 5.889578 4.430506 7.454038 9.049468 9.699790 2.482075 5.011462 10.389752 0.000000 9.890933 7.748619 8.650288 5.343743 7.233149 8.450853 5.906252 3.450588 4.698329 7.582560 9.716367 8.959462 3.920675 2.171648 9.945688 3.438983 1.095258 2.179968 4.914193 6.039884 6.908936 10.608759 9.368855 5.014766 2.492898 10.998079 4.346862 0.000000 9.574767 7.370386 8.477164 6.964029 7.756705 8.695735 6.289193 3.944312 5.437305 8.500155 10.081385 9.904802 3.443364 3.441735 10.629407 2.182636 2.181707 1.095343 6.201826 5.991978 8.089916 10.802595 10.532446 4.337458 4.342611 11.721463 2.514489 2.515973 0.000000 C15H10N2O2 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 0 240.17269999999985 AuxInfo=1/0/N:18,16,17,12,15,13,14,10,11,7,19,8,5,9,6,4,3,1,2/E:(2,3)(6,7)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.1,18.1,19.1/rA:29O1O1NN1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHH/rB:;s1s2;;;s3s5;s5;;s7s8;s5;s6;s10;s8;s8;s11s12;s13;s14;s16s17;s4s9;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6867691 0.2216258 0.1728379 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= 9045 NPrTT= 47400 LenC2= 7924 LenP2D= 26185. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.53D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 206 206 206 206 206 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -835.971394191502 -836.014411210480 -0.043017018979 -832.341120536568 3.673290673913 -835.954983964532 -3.613863427965 -836.202670364688 -0.247686400155 -836.271347138023 -0.068676773335 -836.312408662307 -0.041061524284 -836.343232935729 -0.030824273422 -836.343678406779 -0.000445471050 -836.349595280488 -0.005916873709 -836.350133260313 -0.000537979824 -836.350220479416 -0.000087219104 -836.350310739210 -0.000090259794 -836.350327338910 -0.000016599700 -836.350333865372 -0.000006526462 -836.350346685918 -0.000012820546 -836.350346643892 0.000000042026 -836.350346652313 -0.000000008421 -836.350346804724 -0.000000152410 -836.350346896998 -0.000000092274 -836.350346901200 -0.000000004202 -836.350346901533 -0.000000000333 -836.350346901562 -0.000000000029 -836.350346901586 -0.000000000024 -836.350346902 24 8.322430310797e+02 -4.422536638238e+03 1.516481012774e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250284142. IVT= 154192 IEndB= 154192 NGot= 2818572288 MDV= 2572985007 LenX= 2572985007 LenY= 2572940466 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250138741. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.05D-14 1.11D-09 XBig12= 1.38D+03 2.32D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.05D-14 1.11D-09 XBig12= 8.69D+02 1.10D+01. 87 vectors produced by pass 2 Test12= 1.05D-14 1.11D-09 XBig12= 2.02D+00 1.45D-01. 87 vectors produced by pass 3 Test12= 1.05D-14 1.11D-09 XBig12= 1.72D-03 4.33D-03. 78 vectors produced by pass 4 Test12= 1.05D-14 1.11D-09 XBig12= 4.07D-07 9.45D-05. 20 vectors produced by pass 5 Test12= 1.05D-14 1.11D-09 XBig12= 4.59D-11 9.26D-07. 3 vectors produced by pass 6 Test12= 1.05D-14 1.11D-09 XBig12= 7.74D-15 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 449 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 342.951 -2.756 210.168 4.928 1.428 78.764 718.378 42.524 501.180 28.134 10.778 132.476 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1423.700S 2017-07-13T15:32:43.000+02:00 -18.81101 -18.80962 -14.22185 -14.03085 -9.99142 -9.97229 -9.97089 -9.96427 -9.94954 -9.94783 -9.94620 -9.94478 -9.94353 -9.94291 -9.92326 -9.92278 -9.92267 -9.92198 -9.92163 -1.11923 -0.96261 -0.85416 -0.83259 -0.80236 -0.76765 -0.75287 -0.72507 -0.69216 -0.68121 -0.65597 -0.62147 -0.58092 -0.56876 -0.55131 -0.54907 -0.51057 -0.49293 -0.47998 -0.47367 -0.46416 -0.45017 -0.44102 -0.43055 -0.41997 -0.41254 -0.40655 -0.39073 -0.38548 -0.37276 -0.36125 -0.35529 -0.34692 -0.33341 -0.32927 -0.32024 -0.31303 -0.30592 -0.29411 -0.27871 -0.26996 -0.26574 -0.26275 -0.24613 -0.24222 -0.22006 -0.15078 -0.11450 -0.06539 -0.05693 -0.05183 -0.04346 -0.02602 0.04123 0.04570 0.06575 0.07672 0.08631 0.09893 0.10612 0.10995 0.11739 0.12116 0.12343 0.12929 0.14165 0.14747 0.15007 0.16627 0.17671 0.18321 0.19268 0.20219 0.20859 0.21517 0.22287 0.22918 0.23419 0.23737 0.25153 0.25571 0.26014 0.27252 0.28582 0.29108 0.30568 0.31136 0.31539 0.32031 0.32402 0.33054 0.33625 0.34155 0.34267 0.34999 0.35832 0.36028 0.36178 0.36859 0.37201 0.37998 0.38787 0.38852 0.39095 0.39767 0.40196 0.42286 0.42600 0.44038 0.44642 0.45501 0.45993 0.46544 0.47531 0.48267 0.50313 0.50769 0.52679 0.53718 0.54376 0.55777 0.55956 0.58008 0.58959 0.59380 0.59422 0.60592 0.62011 0.63242 0.63724 0.64695 0.66162 0.66336 0.67645 0.70002 0.71495 0.71580 0.74572 0.75999 0.80540 0.82779 0.84967 0.86966 0.87827 0.90492 0.91700 0.93028 0.93813 0.95566 0.97104 0.97472 0.99208 1.02849 1.04024 1.04507 1.07911 1.11540 1.12506 1.13600 1.17358 1.18128 1.21567 1.24838 1.28908 1.30107 1.32294 1.37004 1.39099 1.44812 1.46679 1.57156 1.74244 22.23235 22.37486 22.47110 22.51741 22.53977 22.54265 22.58929 22.61658 22.63104 22.64071 22.66764 22.67825 22.72639 22.74290 22.76566 31.33138 31.48399 41.44393 41.54437 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O N N 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 -0.200326 -0.210087 0.018173 -0.016572 0.345388 0.184805 -0.321468 0.338411 0.253286 -0.323313 -0.368251 -0.244343 -0.383692 -0.370894 -0.212630 -0.237092 -0.227739 -0.235086 -0.295941 0.256733 0.266415 0.288076 0.245959 0.250643 0.249785 0.246998 0.234053 0.233214 0.235494 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 19 O O N N C C C C C C C C C C C C C C C -0.200326 -0.210087 0.018173 -0.016572 0.345388 0.184805 -0.064735 0.338411 0.253286 -0.056898 -0.080176 0.001616 -0.133049 -0.121110 0.034369 -0.003039 0.005475 0.000408 -0.295941 0.00000 -3.81351745e-02 5.17571174e-01 -1.06173570e+00 3.42951445e+02 -2.75557485e+00 2.10168211e+02 4.92810947e+00 1.42796130e+00 7.87643450e+01 -8.6410 -7.1217 -0.0005 0.0004 0.0005 1.5319 17.5173 39.5028 42.6986 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.1943 39.4781 42.6976 54.3420 67.8872 113.2985 143.7247 165.3455 192.8840 216.0200 282.8589 297.2524 329.3728 373.6299 396.4496 402.2726 428.4478 447.1288 478.4008 513.5637 539.2365 584.7028 614.8421 647.3562 651.9064 664.2467 673.4608 695.6253 723.1902 759.9066 775.0238 780.2133 786.6728 834.1544 851.5193 868.0705 894.7235 928.8345 977.5113 980.2376 987.8468 990.7483 1000.8412 1002.3039 1033.0481 1043.5656 1060.5450 1092.7854 1137.2807 1173.9223 1177.3473 1195.8472 1201.9572 1216.7987 1263.8425 1288.4913 1327.0031 1337.3420 1363.6257 1380.2738 1388.9385 1433.8922 1438.8697 1467.9901 1486.6804 1563.5657 1580.8845 1592.5791 1603.3970 1611.1497 2159.5118 3130.2429 3134.9764 3145.3046 3148.4913 3155.2743 3166.1100 3169.9544 3171.4938 3182.6306 3189.8325 7.1976 9.2772 4.6115 7.4618 5.5790 5.6526 6.8664 6.2242 6.2723 6.3099 6.3836 6.2685 4.6915 7.4764 5.6048 2.9638 4.1761 6.1842 4.4211 4.7716 4.5246 6.8535 6.4504 7.2111 4.9954 5.1708 6.0968 1.8161 3.9152 4.1637 2.3396 2.1649 2.3376 4.1238 1.3396 1.4288 1.5048 1.4463 1.4278 1.4882 4.2830 4.9553 1.3486 1.3512 2.1002 3.3425 2.5513 1.6211 2.0756 1.2672 1.0565 4.0058 1.1697 1.8184 3.7669 1.7747 1.5683 1.9211 3.4178 6.4151 4.0727 2.5897 2.2957 2.4743 2.2732 6.1316 5.4451 6.9333 6.4628 6.1729 12.6409 1.0851 1.0880 1.0923 1.0873 1.0966 1.0921 1.0998 1.0895 1.0942 1.0981 0.0013 0.0085 0.0050 0.0130 0.0151 0.0428 0.0836 0.1003 0.1375 0.1735 0.3009 0.3263 0.2999 0.6149 0.5190 0.2826 0.4517 0.7284 0.5962 0.7415 0.7752 1.3805 1.4367 1.7805 1.2508 1.3442 1.6292 0.5178 1.2064 1.4166 0.8280 0.7765 0.8523 1.6906 0.5723 0.6344 0.7097 0.7351 0.8038 0.8425 2.4625 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