Gaussian 09 GINC-KIMIK2027 CBGUSER 000201619 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 196.16319999999996 0 1 AuxInfo=1/0/N:14,11,12,15,8,9,10,4,16,3,13,6,5,7,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,11.3,13.3,14.3,15.2/rA:32NN2CCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s1;s6;s5;s5;s7;s8;s9;s2s7;s11s12;s10;s2s15;s3;s3;s4;s4;s1;s6;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-657.inp" -scrdir="/scratch/" chk=000201619.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000201619 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 14 14 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 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 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 2 2 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 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 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 3 6 21 13 16 4 17 18 5 19 20 8 9 7 22 23 10 13 11 24 12 25 15 26 14 27 14 28 29 30 16 31 32 1.4953 1.4974 1.0269 1.3547 1.3601 1.5396 1.1116 1.1136 1.5037 1.1082 1.112 1.4033 1.4036 1.5051 1.1132 1.1177 1.3999 1.4131 1.3976 1.0877 1.3971 1.0885 1.3984 1.0892 1.3983 1.0887 1.3987 1.0889 1.0994 1.0876 1.4033 1.0869 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 3 3 6 13 1 1 1 4 4 17 3 3 3 5 5 19 4 4 8 1 1 1 7 7 22 6 6 10 5 5 11 5 5 12 7 7 15 8 8 14 9 9 14 2 2 7 11 11 12 10 10 16 2 2 15 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 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 6 21 21 16 4 17 18 17 18 18 5 19 20 19 20 20 8 9 9 7 22 23 22 23 23 10 13 13 11 24 24 12 25 25 15 26 26 14 27 27 14 28 28 7 29 29 12 30 30 16 31 31 15 32 32 111.5293 109.9687 109.4629 118.1688 108.8573 113.4969 108.1467 109.9613 109.5709 106.7281 110.3164 110.5561 109.4422 110.7719 110.7496 104.8784 120.2966 120.1468 119.5556 109.6596 113.2094 107.6303 110.8744 109.0944 106.1978 121.3608 120.3436 118.2892 120.0949 120.0831 119.8219 120.1089 119.9569 119.9341 119.3846 120.6399 119.9753 120.2399 119.8249 119.9352 120.2306 119.8341 119.9353 122.7526 116.6243 120.6217 119.7699 120.1255 120.1045 118.796 120.672 120.5319 122.6083 115.9504 121.4414 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 6 6 6 21 21 21 3 3 3 21 21 21 16 16 13 13 1 1 1 17 17 17 18 18 18 3 3 19 19 20 20 4 4 9 9 4 4 8 8 1 1 22 22 23 23 6 6 13 13 6 6 10 10 5 5 24 24 5 5 25 25 7 7 26 26 8 8 27 27 9 9 28 28 10 10 31 31 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 3 3 3 3 3 3 6 6 6 6 6 6 13 13 16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 9 9 9 9 7 7 7 7 7 7 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 15 15 15 15 14 14 14 14 14 14 14 14 16 16 16 16 4 17 18 4 17 18 7 22 23 7 22 23 7 29 15 32 5 19 20 5 19 20 5 19 20 8 9 8 9 8 9 11 24 11 24 12 25 12 25 10 13 10 13 10 13 15 26 15 26 2 29 2 29 14 27 14 27 14 28 14 28 16 31 16 31 12 30 12 30 11 30 11 30 2 32 2 32 -179.3013 -56.4915 61.7228 -57.6707 65.139 -176.6466 173.6728 49.2785 -67.7703 51.7496 -72.6447 170.3065 -0.122 -179.6859 0.1771 -179.8394 -175.5315 61.5988 -53.4368 59.5583 -63.3115 -178.3471 -57.4505 179.6797 64.6441 -92.3824 87.2468 30.3611 -150.0097 146.2972 -34.0736 179.809 -0.3083 0.1776 -179.9397 -179.7976 0.2819 -0.1656 179.9138 -132.0856 48.8509 -6.3444 174.5921 110.2676 -68.7959 -178.8612 1.0493 0.2209 -179.8686 179.0161 -1.437 -0.0758 179.4712 -0.0939 179.8566 -179.9768 -0.0264 0.0697 -179.8735 179.9903 0.047 -0.1708 179.8639 179.9181 -0.0472 -0.0031 179.9286 -179.9535 -0.0218 0.0152 -179.9166 179.9584 0.0266 -0.0318 179.9856 179.9335 -0.0491 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 42000 LenC2= 7026 LenP2D= 22999. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.06D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00249 0.00431 0.00442 0.00678 0.01274 0.01472 0.01512 0.01992 0.02057 0.02071 0.02080 0.02088 0.02089 0.02102 0.02104 0.02109 0.02113 0.02116 0.02119 0.02205 0.02221 0.02799 0.04155 0.04185 0.04832 0.05407 0.05488 0.06381 0.08736 0.09227 0.09823 0.11911 0.12668 0.12766 0.13352 0.15959 0.15992 0.15999 0.15999 0.16000 0.16000 0.16004 0.16024 0.16050 0.20257 0.21745 0.21987 0.21998 0.22006 0.22043 0.22523 0.23032 0.23470 0.23942 0.24569 0.24986 0.27763 0.29506 0.31796 0.32027 0.32242 0.32268 0.32366 0.32427 0.32797 0.33037 0.33752 0.34171 0.34778 0.34941 0.34950 0.34996 0.35031 0.35079 0.35132 0.35228 0.40844 0.41624 0.41681 0.43126 0.43810 0.44724 0.45247 0.45413 0.45787 0.45919 0.48747 0.51320 0.52818 RFO step: Lambda=-4.56484979D-08. 1 2 0.00075162 0.00000028 0.00000055 0.00000052 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 2.79001 2.79098 1.94555 2.58152 2.58391 2.92875 2.11456 2.09375 2.87449 2.09528 2.08923 2.68119 2.68195 2.87749 2.11584 2.09779 2.67571 2.68483 2.67120 2.07410 2.67018 2.07376 2.67061 2.07295 2.67229 2.07132 2.67305 2.07130 2.06922 2.07080 2.67080 2.06886 2.07148 2.00780 1.95660 1.94994 2.04840 1.93078 1.97692 1.88779 1.90146 1.90508 1.85945 1.95441 1.89801 1.88072 1.92092 1.93758 1.86956 2.11225 2.10416 2.06625 1.95473 1.98068 1.86904 1.90211 1.90600 1.84679 2.12061 2.11295 2.04943 2.11082 2.08327 2.08906 2.11038 2.08252 2.09025 2.08619 2.09595 2.10105 2.09623 2.09282 2.09413 2.09677 2.09247 2.09393 2.16344 2.03466 2.08505 2.08592 2.09875 2.09850 2.07053 2.11414 2.09850 2.14832 2.02250 2.11236 3.09322 -1.04935 1.00756 -0.93677 1.20384 -3.02244 -3.03107 1.08930 -0.94201 0.99564 -1.16717 3.08470 0.00098 -3.13036 0.00666 -3.13860 -3.10127 1.05533 -0.96559 0.99793 -1.12866 3.13361 -1.02605 3.13055 1.10963 -1.57942 1.52676 0.53398 -2.64303 2.60084 -0.57617 3.10541 -0.04426 -0.00152 3.13200 -3.10548 0.04413 0.00161 -3.13196 -2.48707 0.67647 -0.28090 2.88264 1.72885 -1.39080 -3.10903 0.03291 0.01139 -3.12985 3.11056 -0.04156 -0.00995 3.12111 -0.00007 3.13688 -3.13356 0.00339 -0.00012 -3.13580 3.13342 -0.00226 -0.00456 -3.14148 3.13668 -0.00024 0.00158 3.13776 -3.13536 0.00082 -0.00149 -3.13767 3.13418 -0.00200 -0.00488 3.14057 3.13208 -0.00566 0.00000 0.00005 0.00001 0.00005 0.00003 0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00002 -0.00003 -0.00003 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00002 -0.00004 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 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 0.00000 0.00000 0.00000 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 -0.00001 -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 0.00001 -0.00001 0.00012 0.00023 0.00008 0.00001 0.00001 -0.00006 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00008 -0.00001 -0.00005 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00037 -0.00018 -0.00015 -0.00006 -0.00007 -0.00008 -0.00004 0.00007 0.00007 0.00005 0.00006 -0.00001 -0.00003 -0.00006 -0.00006 0.00010 0.00000 0.00003 -0.00002 -0.00012 -0.00006 -0.00003 -0.00001 0.00012 0.00013 0.00003 -0.00003 0.00000 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00004 0.00000 -0.00004 0.00033 0.00031 0.00030 -0.00040 -0.00042 -0.00043 -0.00059 -0.00043 -0.00053 0.00015 0.00031 0.00021 -0.00016 0.00017 -0.00008 0.00015 0.00005 0.00009 -0.00001 0.00015 0.00019 0.00009 0.00001 0.00005 -0.00005 0.00004 0.00006 0.00003 0.00005 0.00008 0.00009 0.00002 -0.00003 0.00001 -0.00004 -0.00001 0.00001 0.00000 0.00002 0.00087 0.00076 0.00069 0.00058 0.00090 0.00079 -0.00020 -0.00032 -0.00009 -0.00022 0.00035 0.00001 0.00024 -0.00010 -0.00003 -0.00001 0.00002 0.00003 0.00001 -0.00001 -0.00001 -0.00003 -0.00013 -0.00009 0.00000 0.00003 0.00004 0.00002 0.00003 0.00001 -0.00004 -0.00002 -0.00001 0.00001 0.00022 -0.00002 0.00019 -0.00005 -0.00002 0.00001 -0.00002 0.00011 0.00005 0.00010 0.00001 -0.00001 -0.00007 -0.00003 -0.00003 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00004 -0.00009 -0.00005 0.00001 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-0.00005 -0.00043 -0.00043 -0.00042 0.00046 0.00068 0.00055 0.00089 0.00111 0.00099 0.00026 0.00015 -0.00050 0.00028 -0.00003 0.00008 -0.00014 0.00000 0.00012 -0.00010 -0.00014 -0.00002 -0.00024 0.00099 0.00094 0.00086 0.00081 0.00112 0.00107 -0.00007 -0.00017 -0.00002 -0.00012 0.00007 0.00013 0.00003 0.00008 0.00011 0.00004 -0.00002 -0.00009 0.00011 0.00004 0.00007 -0.00028 0.00014 -0.00021 -0.00002 0.00009 -0.00009 0.00002 -0.00005 -0.00002 0.00005 0.00009 0.00004 0.00001 -0.00002 -0.00004 -0.00036 -0.00033 -0.00001 0.00002 0.00012 0.00007 0.00008 0.00003 -0.00011 -0.00006 -0.00009 -0.00003 0.00056 -0.00026 0.00053 -0.00030 2.79011 2.79123 1.94561 2.58163 2.58396 2.92880 2.11458 2.09373 2.87444 2.09525 2.08917 2.68120 2.68194 2.87744 2.11584 2.09773 2.67576 2.68475 2.67114 2.07414 2.67017 2.07378 2.67056 2.07296 2.67231 2.07131 2.67303 2.07130 2.06923 2.07080 2.67080 2.06886 2.07149 2.00748 1.95648 1.94996 2.04825 1.93069 1.97691 1.88771 1.90151 1.90515 1.85951 1.95440 1.89794 1.88064 1.92087 1.93754 1.86981 2.11225 2.10423 2.06618 1.95469 1.98068 1.86900 1.90197 1.90612 1.84691 2.12058 2.11296 2.04946 2.11087 2.08323 2.08905 2.11042 2.08251 2.09023 2.08615 2.09589 2.10114 2.09622 2.09281 2.09415 2.09677 2.09244 2.09396 2.16350 2.03459 2.08504 2.08590 2.09876 2.09852 2.07054 2.11421 2.09842 2.14841 2.02248 2.11229 3.09316 -1.04941 1.00750 -0.93720 1.20341 -3.02286 -3.03061 1.08998 -0.94146 0.99653 -1.16606 3.08569 0.00124 -3.13021 0.00616 -3.13832 -3.10130 1.05542 -0.96572 0.99793 -1.12854 3.13351 -1.02618 3.13054 1.10940 -1.57843 1.52770 0.53484 -2.64222 2.60195 -0.57510 3.10534 -0.04443 -0.00154 3.13187 -3.10541 0.04426 0.00164 -3.13188 -2.48696 0.67651 -0.28092 2.88255 1.72896 -1.39076 -3.10896 0.03264 0.01153 -3.13006 3.11054 -0.04147 -0.01004 3.12113 -0.00012 3.13686 -3.13350 0.00348 -0.00008 -3.13578 3.13340 -0.00230 -0.00492 3.14138 3.13667 -0.00022 0.00171 3.13783 -3.13527 0.00085 -0.00161 -3.13773 3.13409 -0.00204 -0.00432 3.14030 3.13261 -0.00596 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000011 0.003137 0.000752 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.586607e-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 R31 R32 R33 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 3 6 21 13 16 4 17 18 5 19 20 8 9 7 22 23 10 13 11 24 12 25 15 26 14 27 14 28 29 30 16 31 32 1.4764 1.4769 1.0295 1.3661 1.3673 1.5498 1.119 1.108 1.5211 1.1088 1.1056 1.4188 1.4192 1.5227 1.1197 1.1101 1.4159 1.4208 1.4135 1.0976 1.413 1.0974 1.4132 1.097 1.4141 1.0961 1.4145 1.0961 1.095 1.0958 1.4133 1.0948 1.0962 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 3 3 6 13 1 1 1 4 4 17 3 3 3 5 5 19 4 4 8 1 1 1 7 7 22 6 6 10 5 5 11 5 5 12 7 7 15 8 8 14 9 9 14 2 2 7 11 11 12 10 10 16 2 2 15 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 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 6 21 21 16 4 17 18 17 18 18 5 19 20 19 20 20 8 9 9 7 22 23 22 23 23 10 13 13 11 24 24 12 25 25 15 26 26 14 27 27 14 28 28 7 29 29 12 30 30 16 31 31 15 32 32 115.0382 112.105 111.7235 117.3645 110.6253 113.2692 108.1627 108.9456 109.1531 106.5386 111.9794 108.7478 107.7572 110.0605 111.0151 107.1181 121.0231 120.5592 118.3875 111.998 113.4845 107.0884 108.9827 109.2059 105.8134 121.502 121.063 117.4237 120.9411 119.3628 119.6945 120.916 119.3197 119.7627 119.5297 120.0891 120.3813 120.1049 119.9097 119.9848 120.1361 119.8898 119.9733 123.9559 116.5772 119.4644 119.5142 120.2496 120.2354 118.6328 121.1314 120.2353 123.0897 115.8806 121.0293 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 6 6 6 21 21 21 3 3 3 21 21 21 16 16 13 13 1 1 1 17 17 17 18 18 18 3 3 19 19 20 20 4 4 9 9 4 4 8 8 1 1 22 22 23 23 6 6 13 13 6 6 10 10 5 5 24 24 5 5 25 25 7 7 26 26 8 8 27 27 9 9 28 28 10 10 31 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 3 3 3 3 3 3 6 6 6 6 6 6 13 13 16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 9 9 9 9 7 7 7 7 7 7 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 15 15 15 15 14 14 14 14 14 14 14 14 16 16 16 4 17 18 4 17 18 7 22 23 7 22 23 7 29 15 32 5 19 20 5 19 20 5 19 20 8 9 8 9 8 9 11 24 11 24 12 25 12 25 10 13 10 13 10 13 15 26 15 26 2 29 2 29 14 27 14 27 14 28 14 28 16 31 16 31 12 30 12 30 11 30 11 30 2 32 2 177.2287 -60.1233 57.7289 -53.673 68.975 -173.1728 -173.6675 62.4124 -53.9732 57.046 -66.8741 176.7403 0.0563 -179.3564 0.3818 -179.8286 -177.6897 60.4661 -55.3241 57.1769 -64.6673 179.5425 -58.7883 179.3675 63.5774 -90.4938 87.4771 30.5948 -151.4343 149.017 -33.0121 177.9269 -2.5359 -0.0871 179.4501 -177.9311 2.5284 0.0924 -179.4482 -142.4985 38.7588 -16.0944 165.1629 99.0557 -79.687 -178.1342 1.8859 0.6525 -179.3274 178.2221 -2.3812 -0.5702 178.8265 -0.0038 179.73 -179.5395 0.1943 -0.0069 -179.6678 179.5316 -0.1293 -0.2612 180.0064 179.7187 -0.0137 0.0908 179.7806 -179.6428 0.047 -0.0855 -179.7754 179.5751 -0.1147 -0.2799 179.9411 179.455 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.16319999999996 AuxInfo=1/0/N:14,11,12,15,8,9,10,4,16,3,13,6,5,7,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,11.3,13.3,14.3,15.2/rA:32NN2CCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s1;s6;s5;s5;s7;s8;s9;s2s7;s11s12;s10;s2s15;s3;s3;s4;s4;s1;s6;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.231459 0.000000 1.495283 5.711249 0.000000 2.468656 6.470996 1.539567 0.000000 3.800822 7.914908 2.497788 1.503694 0.000000 1.497415 3.793568 2.474164 3.819071 4.969825 0.000000 2.454388 2.429654 3.791824 4.918480 6.230726 1.505094 0.000000 4.671236 8.830388 3.352501 2.521738 1.403252 5.745763 7.010589 0.000000 4.578243 8.536100 3.303683 2.520158 1.403615 5.648571 6.947131 2.425357 0.000000 3.629084 2.810964 4.847767 6.025805 7.293305 2.533371 1.399874 7.903256 8.111527 0.000000 5.965847 10.162622 4.565528 3.805531 2.426736 6.957774 8.291209 1.397562 2.796422 9.173438 0.000000 5.893080 9.908150 4.529509 3.804200 2.426799 6.877479 8.237294 2.796657 1.397073 9.352573 2.419495 0.000000 2.936980 1.354661 4.393265 5.235326 6.642187 2.532001 1.413093 7.583319 7.243046 2.414841 8.890101 8.601936 0.000000 6.487509 10.651115 5.051344 4.309115 2.805428 7.456521 8.840316 2.424221 2.424041 9.834262 1.398315 1.398725 9.345523 0.000000 4.756106 2.424079 6.092607 7.151321 8.498152 3.807966 2.415797 9.136768 9.315232 1.398363 10.443697 10.599333 2.755830 11.116105 0.000000 4.962560 1.360066 6.419674 7.306934 8.735192 4.265495 2.761231 9.517102 9.464852 2.411480 10.856779 10.810647 2.329035 11.449362 1.403321 0.000000 2.190166 6.274388 1.111570 2.185019 2.747051 2.757119 4.119532 3.147033 3.718697 4.917971 4.300384 4.733427 4.992466 4.977190 6.240811 6.788154 0.000000 2.124412 6.025925 1.113576 2.181488 2.724876 2.717230 4.124906 3.749052 3.054241 5.244929 4.746519 4.220256 4.672374 4.943807 6.506108 6.798652 1.785553 0.000000 2.738582 6.473620 2.190085 1.108187 2.161280 4.129759 5.030423 2.675661 3.390258 6.009032 4.048901 4.551428 5.347016 4.816743 7.053682 7.222447 2.553820 3.106895 0.000000 2.657148 6.199300 2.178637 1.111985 2.163884 4.074314 5.000455 3.381497 2.690167 6.242227 4.544746 4.057717 5.017040 4.817178 7.250697 7.195081 3.101868 2.543405 1.759948 0.000000 1.026902 4.170203 2.083068 2.653784 4.072381 2.078819 2.598185 4.752796 5.059354 3.568249 6.121901 6.361870 3.044090 6.816295 4.581580 4.795655 2.526595 2.983092 2.484995 2.912352 0.000000 2.189783 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11.570420 1.413326 0.000000 2.176511 6.375796 1.118980 2.186365 2.766570 2.818942 4.255673 3.168553 3.753225 5.193474 4.329685 4.774693 5.039846 5.017489 6.524728 6.986688 0.000000 2.104086 5.926009 1.107964 2.180902 2.778243 2.716917 4.087335 3.806071 3.136423 5.271317 4.824055 4.313407 4.568327 5.037472 6.510911 6.741177 1.784808 0.000000 2.732792 6.496146 2.176225 1.108773 2.167996 4.135639 5.107316 2.704437 3.419684 6.250116 4.098381 4.602461 5.306519 4.877428 7.314749 7.379142 2.534203 3.089835 0.000000 2.675165 6.064237 2.160882 1.105572 2.177671 4.060366 4.967345 3.422182 2.721869 6.312424 4.608044 4.112841 4.867613 4.887649 7.303248 7.152810 3.085653 2.507620 1.781374 0.000000 1.029539 4.271384 2.093731 2.679834 4.119578 2.089702 2.708485 4.810693 5.130526 3.795188 6.194756 6.446295 3.079504 6.903505 4.829134 4.983394 2.565165 2.982089 2.488134 2.921913 0.000000 2.180114 4.615159 2.839663 4.272647 5.312466 1.119655 2.163656 5.859270 6.130758 2.649936 7.035950 7.263577 3.457976 7.667534 4.054830 4.819000 2.710475 3.164008 4.451289 4.730990 2.550882 0.000000 2.092170 4.251853 2.672200 4.092581 5.093380 1.110102 2.159418 5.995905 5.537045 3.140043 7.100032 6.715459 2.998793 7.419435 4.365950 4.771691 3.075558 2.421433 4.639849 4.224525 2.972835 1.778585 0.000000 4.612347 8.739865 3.492536 2.763278 2.178275 5.706142 6.962609 1.097568 3.433455 7.924185 2.177119 3.917522 7.481556 3.442214 9.153882 9.475975 3.070818 4.152843 2.496273 3.742837 4.509259 5.617650 6.065796 0.000000 4.509933 7.946896 3.433978 2.753152 2.178017 5.540634 6.690809 3.432927 1.097385 8.020071 3.917941 2.177220 6.708234 3.442742 9.115062 9.036714 4.078208 2.993456 3.745158 2.517858 5.097718 6.111151 5.230715 4.341273 0.000000 4.064964 3.935569 5.131448 6.457902 7.645873 2.783760 2.183013 8.206767 8.452670 1.096957 9.420770 9.635706 3.427912 10.079397 2.183715 3.432140 5.101159 5.413839 6.493812 6.735846 4.151265 2.415404 3.321848 7.865171 8.315306 0.000000 6.791845 11.018948 5.446664 4.736435 3.453963 7.776471 9.161521 2.178221 3.916659 10.131589 1.096093 3.438442 9.711187 2.179550 11.427900 11.787817 4.983618 5.725465 4.798937 5.555766 6.877870 7.642593 7.897461 2.503799 5.014007 9.986776 0.000000 6.722799 10.400652 5.409414 4.730415 3.453558 7.656022 8.956746 3.916047 2.177516 10.207195 3.438289 1.096085 9.128235 2.179780 11.397118 11.437527 5.661207 4.948575 5.552649 4.815235 7.277801 8.013118 7.275361 5.013574 2.503968 10.345818 4.346343 0.000000 2.653374 2.098488 3.928592 4.513071 5.926108 2.767777 2.178985 7.032260 6.404317 3.421141 8.323461 7.798221 1.094985 8.663015 3.861723 3.314280 4.801331 4.098297 4.739675 4.036747 2.882286 3.819102 3.068345 7.029485 5.863040 4.342299 9.192846 8.333936 0.000000 7.631296 11.728140 6.189472 5.468769 3.948159 8.582397 9.999919 3.444287 3.444273 11.115679 2.182164 2.182374 10.401400 1.095820 12.405321 12.638061 6.020678 6.041551 5.953706 5.963834 7.986347 8.653757 8.401197 4.348070 4.348401 11.069126 2.513953 2.513925 9.732459 0.000000 5.835387 3.424060 7.158603 8.297494 9.651485 4.750192 3.445577 10.334117 10.421710 2.189882 11.628551 11.706080 3.861209 12.266393 1.094791 2.180446 7.346715 7.446985 8.246866 8.335907 5.761224 4.767618 5.245699 9.973855 10.134067 2.534042 12.239347 12.370764 4.955572 13.298169 0.000000 6.094339 2.092781 7.545694 8.380291 9.844064 5.404987 3.883961 10.746822 10.479924 3.435600 12.094766 11.857066 3.310134 12.607992 2.190048 1.096179 8.068278 7.800832 8.346577 8.095570 5.990294 5.902906 5.840335 10.495835 10.002750 4.356143 12.832315 12.432011 4.184092 13.680134 2.529678 0.000000 2.1779537 0.1466417 0.1429009 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= 184 184 184 184 184 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 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= 8256 NPrTT= 42000 LenC2= 6990 LenP2D= 22844. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.14D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 183 183 183 183 183 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -651.448284593708 -651.534958591687 -0.086673997979 -651.668720152186 -0.133761560498 -651.671322043292 -0.002601891107 -651.675807165815 -0.004485122523 -651.675849816707 -0.000042650892 -651.675864941049 -0.000015124342 -651.675939527898 -0.000074586849 -651.675939248576 0.000000279322 -651.675939820848 -0.000000572272 -651.675939844372 -0.000000023523 -651.675939863673 -0.000000019301 -651.675939864047 -0.000000000374 -651.675939864067 -0.000000000020 -651.675939864074 -0.000000000007 -651.675939864 15 6.487468884363e+02 -3.395034762894e+03 1.153955888556e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.57459224e-01 -1.15249752e+00 7.02766266e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 7 7 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 -0.005421516 -0.004329764 0.017556507 0.005033291 0.008535515 -0.007082815 0.009388560 0.010692166 -0.006478503 0.003022326 0.005448435 -0.005123560 0.006947352 0.000014857 -0.008481541 -0.006078587 0.010497943 -0.002065499 -0.007657509 0.002182573 0.003645560 0.000575875 -0.002996458 -0.000278945 0.001753764 0.003555256 0.001154021 -0.000303881 -0.005076162 0.003189831 -0.005522579 -0.009913564 -0.000012941 -0.004653248 0.008972476 0.004721435 -0.002658660 0.003911621 -0.001249712 -0.009499607 -0.000363291 0.002956466 0.008758569 -0.003654528 -0.000782245 0.004433399 0.001905414 -0.002839555 0.000016221 -0.003400457 0.000709071 0.000893207 -0.002156057 -0.003127207 0.000681538 -0.002974945 0.002277479 0.001014207 -0.002147032 0.004980720 0.001065626 -0.002306760 -0.004446296 0.000498371 -0.002828567 0.000096798 -0.001614976 -0.003518776 -0.003334295 0.003324877 -0.004515224 -0.002936099 0.003304820 0.004644824 -0.000580334 -0.002410220 -0.003308772 0.002881016 -0.002902331 -0.004260184 -0.000258673 -0.002489878 0.004029807 0.001692483 0.001096320 -0.002805256 0.001135499 -0.005413013 -0.000179918 0.001527379 0.004366870 -0.003423232 0.000540803 0.000450816 -0.000231942 0.000013152 0.017556507 0.004654094 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -651.680789746605 -651.680840880155 -0.000051133550 -651.680840679807 0.000000200348 -651.680841335990 -0.000000656183 -651.680841376752 -0.000000040761 -651.680841385583 -0.000000008831 -651.680841385830 -0.000000000247 -651.680841385888 -0.000000000058 -651.680841385907 -0.000000000019 -651.680841386 9 6.482630421135e+02 -3.377702141507e+03 1.145588015341e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 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= 18528 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 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 -13.996010 -13.987738 -9.935083 -9.933779 -9.929121 -9.925269 -9.924763 -9.923516 -9.917788 -9.915303 -9.906434 -9.906176 -9.905194 -9.904426 -9.903820 -9.901592 -0.860614 -0.831146 -0.777057 -0.739098 -0.712037 -0.695168 -0.673053 -0.650603 -0.610043 -0.571066 -0.559475 -0.546569 -0.545077 -0.520797 -0.468710 -0.458893 -0.447997 -0.433759 -0.418061 -0.415773 -0.400282 -0.394653 -0.387456 -0.373247 -0.369639 -0.363272 -0.354331 -0.350534 -0.345219 -0.335162 -0.318212 -0.312179 -0.308233 -0.295649 -0.292915 -0.256211 -0.234005 -0.225459 -0.218083 -0.197852 -0.175565 -0.060304 -0.049467 -0.037593 -0.036300 0.062550 0.077472 0.088590 0.090957 0.095615 0.098306 0.110114 0.116129 0.128178 0.130505 0.136193 0.139965 0.146716 0.153557 0.156834 0.161520 0.167895 0.171523 0.180235 0.182242 0.189877 0.190668 0.197101 0.223238 0.226059 0.232631 0.240704 0.248989 0.262892 0.264531 0.270241 0.276283 0.284744 0.285418 0.298919 0.303381 0.313458 0.322605 0.329015 0.340510 0.344499 0.347824 0.351838 0.357695 0.361214 0.362733 0.370487 0.370876 0.382229 0.387616 0.399294 0.406278 0.411993 0.413408 0.414635 0.414710 0.432650 0.436095 0.441765 0.454992 0.465107 0.470721 0.489972 0.503191 0.523432 0.544831 0.558829 0.567882 0.597106 0.610949 0.614166 0.627001 0.632160 0.641505 0.646069 0.659999 0.664814 0.718324 0.727754 0.742184 0.750163 0.786374 0.814988 0.863061 0.874113 0.889522 0.897067 0.912308 0.917308 0.927119 0.941940 0.952898 0.974505 0.991790 1.015803 1.031046 1.038380 1.047389 1.064202 1.104121 1.109825 1.121643 1.152525 1.163875 1.177245 1.208610 1.222210 1.252738 1.286490 1.318032 1.363287 1.369812 1.481055 1.489246 1.549831 22.312378 22.349986 22.490183 22.523926 22.553682 22.567884 22.588497 22.620313 22.640630 22.653454 22.669890 22.675643 22.722857 22.776939 31.502614 31.524145 22.046684 22.048842 15.958092 15.955928 15.954401 15.959004 15.954939 15.955060 15.955309 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0329 -2.8350 1.8438 3.5360 -92.7743 -91.8450 -98.5859 -10.9773 5.0817 3.2340 1.6275 2.5567 -4.1842 -10.9773 5.0817 3.2340 6.2222 -0.9725 9.1187 -23.5763 -59.2014 53.8295 5.1131 -4.8610 9.4787 -8.5454 -8231.3828 -517.7991 -356.1189 -145.8787 -29.6338 54.6827 47.3520 51.2001 43.8433 -1583.8957 -1718.9834 -146.8238 66.8776 42.1223 6.1147 0 -651.6808414 6.03E-9 2.341E-5 1.2099835,1.9008591,-3.1108427,-8.1613224,3.778133,2.4044079 C01 [X(C14H16N2)] -0.4063761 -1.1153647 0.7253873 @ -0.000006360 0.000013368 -0.000059542 0.000036969 0.000074803 -0.000032852 0.000001295 -0.000002294 0.000038672 -0.000010615 0.000014938 -0.000058329 0.000039871 0.000014311 -0.000011466 0.000011068 0.000020246 0.000071097 -0.000016033 0.000035673 -0.000016576 -0.000036204 0.000013012 0.000033724 -0.000023211 -0.000021208 0.000000277 0.000038897 -0.000031590 -0.000023753 0.000021382 -0.000002540 -0.000014176 -0.000000590 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AuxInfo=1/0/N:14,11,12,15,8,9,10,4,16,3,13,6,5,7,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,11.3,13.3,14.3,15.2/rA:32NN2CCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s1;s6;s5;s5;s7;s8;s9;s2s7;s11s12;s10;s2s15;s3;s3;s4;s4;s1;s6;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000201619 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H16N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.16319999999996 0 1 AuxInfo=1/0/N:14,11,12,15,8,9,10,4,16,3,13,6,5,7,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,11.3,13.3,14.3,15.2/rA:32NN2CCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s1;s6;s5;s5;s7;s8;s9;s2s7;s11s12;s10;s2s15;s3;s3;s4;s4;s1;s6;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27445.inp" -scrdir="/scratch/" chk=000201619-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000201619 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 14 14 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 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 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 2 2 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 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| 0.000126 0.000037 0.023471 0.008192 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.048874e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 932.1702298927 192 448 192 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.16319999999996 AuxInfo=1/0/N:14,11,12,15,8,9,10,4,16,3,13,6,5,7,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,11.3,13.3,14.3,15.2/rA:32NN2CCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s1;s6;s5;s5;s7;s8;s9;s2s7;s11s12;s10;s2s15;s3;s3;s4;s4;s1;s6;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.272829 0.000000 1.476407 5.700489 0.000000 2.488735 6.435681 1.549830 0.000000 3.841801 7.890799 2.545673 1.521117 0.000000 1.476924 3.841559 2.491345 3.844564 5.033473 0.000000 2.486908 2.460258 3.831070 4.965624 6.307679 1.522704 0.000000 4.708222 8.886944 3.405373 2.559582 1.418825 5.822053 7.145229 0.000000 4.652698 8.459099 3.372290 2.554056 1.419227 5.732052 6.998373 2.437615 0.000000 3.726184 2.838631 4.991989 6.204729 7.509077 2.564499 1.415925 8.213663 8.266201 0.000000 6.017449 10.218455 4.633381 3.861364 2.464447 7.047722 8.431301 1.413538 2.820586 9.485911 0.000000 5.973382 9.847095 4.608434 3.857062 2.464024 6.972775 8.306304 2.819986 1.413000 9.530969 2.443652 0.000000 2.940701 1.366080 4.348719 5.164937 6.592675 2.563142 1.420753 7.589432 7.172531 2.424129 8.902597 8.548473 0.000000 6.560179 10.654583 5.132428 4.372975 2.852344 7.556799 8.952458 2.450114 2.450379 10.088081 1.414117 1.414518 9.332199 0.000000 4.865974 2.444837 6.231736 7.325923 8.704541 3.853049 2.444292 9.459934 9.439319 1.413228 10.767134 10.748397 2.767034 11.360642 0.000000 5.041969 1.367344 6.484065 7.380454 8.826573 4.310055 2.788377 9.715531 9.478109 2.430832 11.052666 10.843447 2.335158 11.570420 1.413326 0.000000 2.176511 6.375797 1.118980 2.186365 2.766570 2.818942 4.255673 3.168552 3.753225 5.193474 4.329684 4.774692 5.039847 5.017489 6.524728 6.986688 0.000000 2.104085 5.926010 1.107964 2.180901 2.778243 2.716917 4.087335 3.806070 3.136422 5.271318 4.824054 4.313407 4.568328 5.037472 6.510911 6.741177 1.784808 0.000000 2.732792 6.496146 2.176224 1.108773 2.167995 4.135638 5.107316 2.704437 3.419685 6.250116 4.098381 4.602461 5.306519 4.877428 7.314749 7.379142 2.534203 3.089834 0.000000 2.675165 6.064237 2.160882 1.105572 2.177671 4.060366 4.967345 3.422182 2.721869 6.312424 4.608044 4.112841 4.867613 4.887649 7.303248 7.152810 3.085653 2.507619 1.781374 0.000000 1.029539 4.271385 2.093731 2.679835 4.119578 2.089701 2.708485 4.810693 5.130527 3.795188 6.194755 6.446294 3.079504 6.903505 4.829134 4.983394 2.565166 2.982089 2.488134 2.921914 0.000000 2.180113 4.615159 2.839663 4.272646 5.312465 1.119655 2.163655 5.859270 6.130758 2.649936 7.035950 7.263577 3.457976 7.667534 4.054830 4.819000 2.710475 3.164008 4.451288 4.730989 2.550881 0.000000 2.092170 4.251853 2.672201 4.092581 5.093380 1.110102 2.159417 5.995905 5.537045 3.140043 7.100032 6.715459 2.998793 7.419435 4.365950 4.771691 3.075559 2.421434 4.639849 4.224525 2.972835 1.778585 0.000000 4.612347 8.739865 3.492535 2.763278 2.178275 5.706142 6.962609 1.097567 3.433456 7.924185 2.177118 3.917522 7.481556 3.442214 9.153882 9.475975 3.070818 4.152842 2.496273 3.742837 4.509259 5.617650 6.065797 0.000000 4.509933 7.946897 3.433978 2.753152 2.178018 5.540634 6.690809 3.432928 1.097384 8.020071 3.917941 2.177220 6.708235 3.442742 9.115062 9.036714 4.078209 2.993456 3.745158 2.517858 5.097718 6.111151 5.230716 4.341272 0.000000 4.064964 3.935570 5.131448 6.457902 7.645873 2.783761 2.183013 8.206766 8.452670 1.096958 9.420770 9.635706 3.427912 10.079397 2.183716 3.432140 5.101159 5.413839 6.493811 6.735847 4.151265 2.415404 3.321848 7.865171 8.315307 0.000000 6.791845 11.018948 5.446664 4.736434 3.453962 7.776470 9.161521 2.178221 3.916659 10.131589 1.096093 3.438442 9.711187 2.179550 11.427900 11.787817 4.983617 5.725464 4.798937 5.555766 6.877870 7.642593 7.897461 2.503799 5.014006 9.986776 0.000000 6.722799 10.400652 5.409414 4.730414 3.453559 7.656022 8.956745 3.916047 2.177515 10.207195 3.438290 1.096085 9.128235 2.179780 11.397118 11.437527 5.661206 4.948575 5.552649 4.815235 7.277801 8.013118 7.275362 5.013574 2.503968 10.345819 4.346343 0.000000 2.653374 2.098488 3.928592 4.513071 5.926108 2.767777 2.178985 7.032260 6.404317 3.421141 8.323461 7.798221 1.094986 8.663015 3.861724 3.314280 4.801331 4.098298 4.739675 4.036747 2.882286 3.819102 3.068345 7.029485 5.863040 4.342299 9.192846 8.333936 0.000000 7.631296 11.728140 6.189472 5.468769 3.948159 8.582397 9.999919 3.444287 3.444274 11.115680 2.182165 2.182375 10.401400 1.095820 12.405322 12.638062 6.020678 6.041551 5.953707 5.963834 7.986347 8.653757 8.401198 4.348070 4.348402 11.069126 2.513953 2.513925 9.732459 0.000000 5.835387 3.424060 7.158603 8.297494 9.651485 4.750193 3.445578 10.334117 10.421711 2.189882 11.628551 11.706080 3.861208 12.266393 1.094791 2.180446 7.346716 7.446985 8.246866 8.335907 5.761224 4.767618 5.245699 9.973856 10.134067 2.534043 12.239347 12.370764 4.955572 13.298170 0.000000 6.094340 2.092781 7.545694 8.380292 9.844064 5.404988 3.883962 10.746822 10.479925 3.435601 12.094766 11.857066 3.310134 12.607992 2.190048 1.096179 8.068279 7.800833 8.346577 8.095570 5.990295 5.902906 5.840334 10.495836 10.002750 4.356144 12.832315 12.432012 4.184092 13.680135 2.529678 0.000000 C14H16N2 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 0 196.16319999999996 AuxInfo=1/0/N:14,11,12,15,8,9,10,4,16,3,13,6,5,7,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,11.3,13.3,14.3,15.2/rA:32NN2CCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s1;s6;s5;s5;s7;s8;s9;s2s7;s11s12;s10;s2s15;s3;s3;s4;s4;s1;s6;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1779533 0.1466417 0.1429009 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= 8256 NPrTT= 42000 LenC2= 6990 LenP2D= 22844. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.14D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 183 183 183 183 183 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -651.465643441687 -651.545105877691 -0.079462436004 -651.675151673612 -0.130045795921 -651.676862885508 -0.001711211896 -651.680798011414 -0.003935125905 -651.680851824547 -0.000053813133 -651.680863581280 -0.000011756733 -651.680845844325 0.000017736955 -651.680845364641 0.000000479684 -651.680846142414 -0.000000777773 -651.680846172453 -0.000000030039 -651.680846190141 -0.000000017688 -651.680846190816 -0.000000000675 -651.680846190854 -0.000000000038 -651.680846190846 0.000000000008 -651.680846191 15 6.482630277875e+02 -3.377702118520e+03 1.145588014649e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378918. IVT= 131830 IEndB= 131830 NGot= 939524096 MDV= 767739611 LenX= 767739611 LenY= 767702306 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175256604. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 7.77D-15 1.01D-09 XBig12= 3.50D+02 8.41D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.77D-15 1.01D-09 XBig12= 9.09D+01 1.61D+00. 96 vectors produced by pass 2 Test12= 7.77D-15 1.01D-09 XBig12= 4.03D-01 6.43D-02. 96 vectors produced by pass 3 Test12= 7.77D-15 1.01D-09 XBig12= 1.32D-04 1.40D-03. 59 vectors produced by pass 4 Test12= 7.77D-15 1.01D-09 XBig12= 3.40D-08 2.83D-05. 5 vectors produced by pass 5 Test12= 7.77D-15 1.01D-09 XBig12= 2.60D-12 1.33D-07. 2 vectors produced by pass 6 Test12= 7.77D-15 1.01D-09 XBig12= 1.09D-15 3.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 450 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.268 -4.480 141.253 -16.958 -4.496 102.718 362.622 -13.045 293.524 -42.238 -12.374 184.031 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1558S Fri Nov 3 18:57:29 2017 -13.99600 -13.98774 -9.93508 -9.93377 -9.92912 -9.92527 -9.92476 -9.92351 -9.91779 -9.91531 -9.90643 -9.90618 -9.90520 -9.90443 -9.90382 -9.90160 -0.86061 -0.83115 -0.77706 -0.73910 -0.71204 -0.69517 -0.67305 -0.65060 -0.61004 -0.57107 -0.55947 -0.54657 -0.54508 -0.52080 -0.46871 -0.45890 -0.44800 -0.43376 -0.41806 -0.41577 -0.40028 -0.39465 -0.38746 -0.37324 -0.36964 -0.36327 -0.35433 -0.35053 -0.34522 -0.33516 -0.31821 -0.31218 -0.30823 -0.29565 -0.29292 -0.25621 -0.23401 -0.22546 -0.21808 -0.19785 -0.17556 -0.06031 -0.04946 -0.03759 -0.03630 0.06254 0.07747 0.08859 0.09096 0.09562 0.09831 0.11011 0.11614 0.12818 0.13050 0.13619 0.13996 0.14672 0.15356 0.15683 0.16153 0.16790 0.17152 0.18023 0.18224 0.18987 0.19067 0.19710 0.22324 0.22606 0.23263 0.24070 0.24898 0.26289 0.26453 0.27025 0.27629 0.28473 0.28543 0.29892 0.30339 0.31347 0.32261 0.32901 0.34049 0.34449 0.34784 0.35184 0.35769 0.36121 0.36276 0.37048 0.37088 0.38222 0.38761 0.39929 0.40624 0.41202 0.41341 0.41461 0.41472 0.43265 0.43609 0.44177 0.45500 0.46511 0.47073 0.48997 0.50319 0.52344 0.54483 0.55883 0.56789 0.59711 0.61095 0.61417 0.62700 0.63216 0.64150 0.64605 0.65993 0.66478 0.71837 0.72775 0.74218 0.75017 0.78637 0.81498 0.86306 0.87412 0.88953 0.89707 0.91231 0.91731 0.92711 0.94194 0.95289 0.97451 0.99179 1.01579 1.03103 1.03837 1.04737 1.06418 1.10412 1.10983 1.12165 1.15252 1.16389 1.17724 1.20860 1.22221 1.25274 1.28649 1.31802 1.36329 1.36981 1.48105 1.48925 1.54985 22.31238 22.34999 22.49019 22.52392 22.55368 22.56788 22.58850 22.62031 22.64063 22.65346 22.66989 22.67564 22.72286 22.77694 31.50262 31.52415 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 N N 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 -0.295924 -0.003703 -0.366282 -0.572413 0.493105 -0.473089 0.422126 -0.412974 -0.409041 -0.355861 -0.227148 -0.227865 -0.468364 -0.242945 -0.181909 -0.339404 0.198114 0.225273 0.198687 0.230696 0.252351 0.194713 0.228267 0.229815 0.234748 0.242717 0.223910 0.224498 0.280779 0.227733 0.229325 0.240066 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 N N C C C C C C C C C C C C C C -0.043573 -0.003703 0.057106 -0.143031 0.493105 -0.050109 0.422126 -0.183160 -0.174293 -0.113143 -0.003238 -0.003367 -0.187584 -0.015213 0.047416 -0.099338 0.00000 3.86456500e-01 -1.29363688e+00 -3.35412008e-01 2.31267770e+02 -4.47983822e+00 1.41252786e+02 -1.69583801e+01 -4.49604264e+00 1.02717649e+02 -9.6844 -5.0092 -0.0008 -0.0006 -0.0005 8.5561 17.3007 24.5658 30.0924 1 2 3 4 5 6 7 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