Gaussian 09 GINC-KIMIK2025 CBGUSER 000283365 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 274.1641999999998 0 1 AuxInfo=1/0/N:21,19,20,17,18,10,11,15,16,7,8,9,14,12,13,6,3,4,5,1,2/E:(2,3)(4,5)(6,7)(8,9)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1/rA:34OOO1O1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4s5;s1;s2s7;;s9;s9;s1;s2s3s9;s6;s10s14;s11s14;s12;s12;s17;s18;s19s20;s7;s7;s8;s8;s10;s11;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1449.inp" -scrdir="/scratch/" chk=000283365.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 000283365 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 16 16 16 16 16 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 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 4 5 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 14 14 15 16 17 17 18 18 19 19 20 20 21 7 12 8 13 13 6 6 14 8 22 23 24 25 10 11 13 15 26 16 27 17 18 15 16 28 29 19 30 20 31 21 32 21 33 34 1.4576 1.3803 1.4582 1.3781 1.2088 1.2188 1.2187 1.4888 1.5259 1.105 1.104 1.1121 1.1041 1.404 1.4022 1.4898 1.3955 1.0958 1.3964 1.096 1.3987 1.4104 1.4019 1.4014 1.0965 1.0965 1.401 1.0836 1.3907 1.0867 1.3952 1.0903 1.4039 1.0903 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 7 8 4 4 5 1 1 1 8 8 22 2 2 2 7 7 24 10 10 11 9 9 15 9 9 16 1 1 17 2 2 3 6 6 15 10 10 14 11 11 14 12 12 19 12 12 20 17 17 21 18 18 21 19 19 20 1 2 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 12 13 5 14 14 8 22 23 22 23 23 7 24 25 24 25 25 11 13 13 15 26 26 16 27 27 17 18 18 3 9 9 15 16 16 14 28 28 14 29 29 19 30 30 20 31 31 21 32 32 21 33 33 20 34 34 118.1109 117.4596 125.2461 117.3742 117.3797 102.6354 109.3186 108.813 112.1925 112.9821 110.5309 110.0071 101.4987 109.1781 111.609 112.9211 111.0127 120.9005 117.8214 121.2779 119.7237 119.782 120.4943 119.6922 119.8715 120.4364 125.3846 112.4566 122.1588 121.7705 110.1573 128.0722 119.1084 119.1343 121.7573 118.9406 120.9902 120.0692 118.9858 120.9476 120.0666 118.0678 122.0614 119.8708 118.3488 119.6808 121.9704 120.8513 119.2161 119.9326 120.5793 119.7033 119.7173 119.994 120.1953 119.8107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 7 7 13 13 13 8 8 4 4 5 5 1 1 1 22 22 22 23 23 23 11 11 13 13 10 10 13 13 10 10 11 11 9 9 26 26 9 9 27 27 1 1 18 18 1 1 17 17 6 6 16 16 6 6 15 15 12 12 30 30 12 12 31 31 17 17 32 32 18 18 33 33 1 1 1 1 1 2 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 7 7 7 12 12 8 8 8 13 13 14 14 14 14 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 8 22 23 17 18 7 24 25 3 9 15 16 15 16 2 24 25 2 24 25 2 24 25 15 26 15 26 16 27 16 27 2 3 2 3 14 28 14 28 14 29 14 29 19 30 19 30 20 31 20 31 10 28 10 28 11 29 11 29 21 32 21 32 21 33 21 33 20 34 20 34 19 34 19 34 178.7287 59.4685 -61.3315 0.3093 -179.758 -80.7664 160.938 43.6687 0.811 -179.1206 0.0678 -179.9251 -179.929 0.0782 -115.2917 -3.4271 122.4634 1.9411 113.8057 -120.3038 127.7044 -120.431 5.4595 0.0575 -179.8767 179.9209 -0.0133 -0.0376 -179.9942 -179.8963 0.1472 175.0139 -4.9122 -5.1232 174.9507 -0.0345 179.986 179.8991 -0.0803 -0.0044 -179.9958 179.9519 -0.0395 179.926 -0.0505 -0.0005 -179.977 -179.9342 0.1028 0.001 -179.962 179.9999 -0.0204 -0.0074 179.9722 -179.9803 0.0111 0.0271 -179.9815 -0.0019 -179.9918 179.975 -0.0148 0.001 -179.9915 179.9631 -0.0294 0.0039 -179.9956 179.9937 -0.0058 -0.0035 179.996 179.9891 -0.0114 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 176 204 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 34 34 34 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= 11628 NPrTT= 60511 LenC2= 9090 LenP2D= 28952. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.75D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00265 0.00367 0.00517 0.00900 0.00962 0.01602 0.01713 0.01893 0.02011 0.02044 0.02049 0.02073 0.02075 0.02086 0.02089 0.02095 0.02102 0.02103 0.02105 0.02108 0.02114 0.02119 0.02127 0.02153 0.02251 0.05069 0.05304 0.05492 0.05755 0.05919 0.07999 0.10963 0.11550 0.13339 0.13578 0.15597 0.15944 0.15980 0.16000 0.16000 0.16003 0.16009 0.16020 0.16028 0.18773 0.21883 0.21999 0.22010 0.22096 0.22725 0.23101 0.23389 0.24186 0.24803 0.24946 0.25002 0.25008 0.25159 0.25470 0.26449 0.27118 0.29092 0.31458 0.32460 0.33164 0.33260 0.33306 0.33989 0.34077 0.34086 0.34150 0.34204 0.34782 0.34797 0.35173 0.35188 0.35562 0.37038 0.39621 0.41089 0.41341 0.41776 0.41882 0.44554 0.45200 0.45292 0.45618 0.45775 0.45894 0.46394 0.48011 0.48920 0.49956 0.62141 0.95936 0.98810 RFO step: Lambda=-3.63104249D-08. 1 2 3 0.00152270 0.00000113 0.00000000 0.00000071 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 2.77098 2.66199 2.81293 2.63655 2.37410 2.43834 2.43833 2.81354 2.87848 2.09234 2.09924 2.07942 2.08695 2.68205 2.68221 2.82555 2.65765 2.06792 2.65960 2.06479 2.67738 2.67734 2.66909 2.66851 2.06497 2.06503 2.67449 2.06749 2.66150 2.06807 2.66731 2.07083 2.67827 2.07045 2.06895 2.05168 2.02465 2.16821 2.05733 2.05764 1.87349 1.93819 1.92221 1.93533 1.89872 1.89565 1.95735 1.81650 1.89937 1.93320 1.91506 1.94063 2.10027 2.05734 2.12557 2.09830 2.07177 2.11311 2.09431 2.08121 2.10766 2.17060 2.00943 2.10315 2.15203 1.95096 2.18017 2.07286 2.07260 2.13773 2.06626 2.13006 2.08686 2.06948 2.12794 2.08577 2.07913 2.11869 2.08536 2.08781 2.07281 2.12257 2.10943 2.07905 2.09471 2.10392 2.08356 2.09570 2.08293 2.10012 2.10013 3.13156 1.01346 -1.08713 0.01479 -3.12951 -1.44030 2.75231 0.68176 -0.01198 3.13693 0.00083 -3.14009 -3.14059 0.00168 -1.24127 0.77977 2.92887 0.87863 2.89967 -1.23442 2.96228 -1.29986 0.84924 0.00411 -3.13770 -3.14001 0.00136 -0.00354 3.13632 3.14068 -0.00264 3.09773 -0.03641 -0.04643 3.10262 -0.00134 3.14046 3.14047 -0.00091 0.00024 3.14129 -3.13960 0.00146 3.13957 -0.00393 0.00083 3.14051 -3.13938 0.00350 -0.00039 -3.14069 3.14026 -0.00153 -0.00203 3.13936 -3.13971 0.00242 0.00259 -3.13848 -0.00063 3.14045 -3.14035 0.00073 -0.00026 -3.14101 3.14000 -0.00075 0.00000 3.14118 -3.14108 0.00010 0.00045 -3.14073 3.14120 0.00002 0.00005 0.00000 0.00005 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00005 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00002 0.00002 -0.00004 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 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 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00002 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 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00008 0.00005 0.00000 0.00001 0.00001 0.00004 0.00003 0.00003 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00004 -0.00001 0.00004 -0.00002 -0.00002 -0.00002 0.00005 -0.00002 -0.00002 0.00001 0.00000 -0.00011 0.00012 0.00003 0.00003 -0.00004 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 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0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00031 -0.00031 -0.00028 0.00049 0.00057 -0.00075 -0.00079 -0.00084 -0.00004 0.00013 -0.00007 -0.00003 0.00038 0.00042 0.00015 0.00025 0.00023 0.00008 0.00017 0.00015 0.00012 0.00021 0.00019 0.00001 0.00005 -0.00013 -0.00009 0.00002 0.00000 0.00016 0.00014 -0.00128 -0.00110 -0.00141 -0.00124 -0.00002 -0.00002 -0.00006 -0.00005 -0.00003 -0.00003 -0.00001 -0.00002 -0.00001 0.00006 -0.00009 -0.00002 0.00003 -0.00007 0.00011 0.00001 0.00004 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00002 0.00001 -0.00001 -0.00006 -0.00008 -0.00005 -0.00005 0.00006 0.00005 0.00006 -0.00008 0.00008 -0.00006 -0.00004 0.00010 -0.00003 0.00011 2.77106 2.66196 2.81297 2.63657 2.37406 2.43832 2.43831 2.81353 2.87855 2.09237 2.09925 2.07939 2.08696 2.68206 2.68221 2.82567 2.65764 2.06792 2.65957 2.06479 2.67739 2.67736 2.66912 2.66854 2.06498 2.06505 2.67450 2.06751 2.66149 2.06808 2.66733 2.07083 2.67828 2.07045 2.06896 2.05175 2.02470 2.16828 2.05731 2.05760 1.87345 1.93812 1.92225 1.93539 1.89874 1.89565 1.95719 1.81664 1.89940 1.93324 1.91506 1.94059 2.10022 2.05737 2.12560 2.09831 2.07184 2.11303 2.09433 2.08123 2.10763 2.17060 2.00945 2.10313 2.15213 1.95086 2.18017 2.07294 2.07266 2.13759 2.06635 2.12999 2.08685 2.06957 2.12786 2.08575 2.07915 2.11865 2.08539 2.08783 2.07278 2.12258 2.10941 2.07907 2.09471 2.10392 2.08358 2.09568 2.08294 2.10013 2.10012 3.13126 1.01315 -1.08742 0.01528 -3.12894 -1.44105 2.75152 0.68092 -0.01202 3.13706 0.00076 -3.14012 -3.14021 0.00210 -1.24112 0.78002 2.92910 0.87871 2.89984 -1.23427 2.96240 -1.29965 0.84943 0.00411 -3.13766 -3.14014 0.00127 -0.00352 3.13632 3.14084 -0.00250 3.09645 -0.03751 -0.04784 3.10138 -0.00136 3.14044 3.14042 -0.00097 0.00021 3.14126 -3.13961 0.00144 3.13956 -0.00387 0.00074 3.14049 -3.13935 0.00344 -0.00028 -3.14068 3.14030 -0.00149 -0.00203 3.13936 -3.13972 0.00240 0.00261 -3.13845 -0.00063 3.14044 -3.14042 0.00065 -0.00030 -3.14107 3.14006 -0.00070 0.00006 3.14110 -3.14100 0.00004 0.00042 -3.14063 3.14117 0.00013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000011 0.005104 0.001523 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.232445e-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 R34 R35 1 1 2 2 3 4 5 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 14 14 15 16 17 17 18 18 19 19 20 20 21 7 12 8 13 13 6 6 14 8 22 23 24 25 10 11 13 15 26 16 27 17 18 15 16 28 29 19 30 20 31 21 32 21 33 34 1.4663 1.4087 1.4885 1.3952 1.2563 1.2903 1.2903 1.4889 1.5232 1.1072 1.1109 1.1004 1.1044 1.4193 1.4194 1.4952 1.4064 1.0943 1.4074 1.0926 1.4168 1.4168 1.4124 1.4121 1.0927 1.0928 1.4153 1.0941 1.4084 1.0944 1.4115 1.0958 1.4173 1.0956 1.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 7 8 4 4 5 1 1 1 8 8 22 2 2 2 7 7 24 10 10 11 9 9 15 9 9 16 1 1 17 2 2 3 6 6 15 10 10 14 11 11 14 12 12 19 12 12 20 17 17 21 18 18 21 19 19 20 1 2 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 12 13 5 14 14 8 22 23 22 23 23 7 24 25 24 25 25 11 13 13 15 26 26 16 27 27 17 18 18 3 9 9 15 16 16 14 28 28 14 29 29 19 30 30 20 31 31 21 32 32 21 33 33 20 34 34 117.5524 116.0039 124.2296 117.8766 117.8939 107.343 111.0501 110.1343 110.8863 108.7889 108.6129 112.1482 104.0778 108.8261 110.7642 109.725 111.1897 120.3367 117.8771 121.7861 120.2237 118.7038 121.0725 119.9952 119.2446 120.76 124.3662 115.1321 120.5016 123.3024 111.7817 124.9144 118.766 118.751 122.483 118.3883 122.0432 119.5685 118.5726 121.9218 119.5056 119.1254 121.3922 119.4824 119.6227 118.763 121.6142 120.8613 119.1209 120.0179 120.5459 119.3794 120.0747 119.3431 120.3281 120.3287 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 7 7 13 13 13 8 8 4 4 5 5 1 1 1 22 22 22 23 23 23 11 11 13 13 10 10 13 13 10 10 11 11 9 9 26 26 9 9 27 27 1 1 18 18 1 1 17 17 6 6 16 16 6 6 15 15 12 12 30 30 12 12 31 31 17 17 32 32 18 18 33 1 1 1 1 1 2 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 7 7 7 12 12 8 8 8 13 13 14 14 14 14 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 8 22 23 17 18 7 24 25 3 9 15 16 15 16 2 24 25 2 24 25 2 24 25 15 26 15 26 16 27 16 27 2 3 2 3 14 28 14 28 14 29 14 29 19 30 19 30 20 31 20 31 10 28 10 28 11 29 11 29 21 32 21 32 21 33 21 33 20 34 20 34 19 34 19 179.4254 58.067 -62.2882 0.8476 -179.3078 -82.523 157.6957 39.062 -0.6861 179.7329 0.0476 -179.9138 -179.9426 0.0961 -71.1196 44.6777 167.8119 50.3417 166.1389 -70.7268 169.7264 -74.4764 48.6579 0.2354 -179.7771 -179.9094 0.0781 -0.2026 179.6981 179.9479 -0.1514 177.487 -2.0859 -2.66 177.7671 -0.0769 179.935 179.9359 -0.0522 0.0136 179.9826 -179.8856 0.0834 179.8842 -0.2253 0.0474 179.938 -179.8733 0.2008 -0.0222 -179.9481 179.9237 -0.0879 -0.1165 179.8719 -179.8919 0.1384 0.1483 -179.8214 -0.0363 179.9344 -179.929 0.0418 -0.0149 -179.9667 179.9089 -0.043 0.0 179.9763 -179.9705 0.0058 0.0259 -179.9504 179.9774 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.1641999999998 AuxInfo=1/0/N:21,19,20,17,18,10,11,15,16,7,8,9,14,12,13,6,3,4,5,1,2/E:(2,3)(4,5)(6,7)(8,9)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1/rA:34OOO1O1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4s5;s1;s2s7;;s9;s9;s1;s2s3s9;s6;s10s14;s11s14;s12;s12;s17;s18;s19s20;s7;s7;s8;s8;s10;s11;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.325369 0.000000 4.565888 2.261478 0.000000 10.210660 7.204001 7.025434 0.000000 9.635180 6.824741 7.331475 2.164509 0.000000 9.335776 6.382262 6.543911 1.218766 1.218743 0.000000 1.457578 2.444842 3.174544 9.241940 8.931179 8.475069 0.000000 2.329396 1.458153 2.700096 8.629821 8.279574 7.834665 1.525941 0.000000 5.479539 2.352350 2.429325 4.939400 4.939212 4.258845 4.411869 3.717797 0.000000 6.692050 3.644224 2.906507 4.128984 4.725856 3.769417 5.494492 4.890660 1.404038 0.000000 5.646230 2.696653 3.659761 4.726707 4.130261 3.770449 4.878482 4.150626 1.402151 2.441183 0.000000 1.380266 4.539734 5.571942 11.085242 10.495427 10.221300 2.434245 3.644982 6.510330 7.660878 6.656011 0.000000 4.340927 1.378065 1.208766 6.393154 6.408280 5.748142 3.135338 2.424554 1.489808 2.478580 2.520847 5.430569 0.000000 7.941082 4.929960 5.078501 2.317462 2.317511 1.488825 7.028344 6.374351 2.770021 2.409563 2.410441 8.868195 4.259378 0.000000 7.840409 4.771880 4.299412 2.734896 3.575234 2.492494 6.730881 6.120468 2.421083 1.395489 2.816034 8.775275 3.766884 1.401882 0.000000 6.966625 4.092232 4.842494 3.574949 2.735255 2.492383 6.236994 5.545601 2.419831 2.814887 1.396378 7.910733 3.795168 1.401364 2.448890 0.000000 2.469279 5.127109 5.686373 11.213720 10.807581 10.445650 2.880655 4.355319 6.790152 7.773415 7.092391 1.398698 5.727939 9.108280 8.890213 8.299726 0.000000 2.319805 5.523021 6.829626 12.068001 11.278137 11.127307 3.673327 4.623481 7.582789 8.815529 7.542130 1.410373 6.576206 9.823923 9.870437 8.748543 2.458760 0.000000 3.706759 6.488539 7.038815 12.328292 11.875035 11.560175 4.278827 5.737592 8.081792 9.035781 8.320324 2.400649 7.084989 10.277535 10.099584 9.463113 1.400984 2.808896 0.000000 3.605168 6.794298 7.971617 13.092951 12.292543 12.164607 4.834910 5.933918 8.742274 9.927487 8.694751 2.405416 7.770474 10.901409 10.953779 9.847015 2.815509 1.390731 2.424026 0.000000 4.149036 7.213313 8.067554 13.218370 12.574688 12.369344 5.083020 6.406666 8.968093 10.031250 9.047357 2.774819 7.996210 11.113277 11.062800 10.176515 2.431909 2.427246 1.395224 1.403880 0.000000 2.100314 2.467072 3.073186 8.591540 8.301051 7.840992 1.105032 2.196229 3.978812 5.004775 4.414854 2.719912 2.919757 6.434121 6.161398 5.691376 2.828261 4.016116 4.170686 5.035946 5.103781 0.000000 2.093167 3.262715 3.322592 9.882235 9.758551 9.207297 1.104048 2.205219 5.051983 5.962572 5.726198 2.724830 3.662174 7.741853 7.274568 7.081978 2.843674 4.017623 4.186776 5.041884 5.115616 1.815424 0.000000 2.288680 2.002357 3.721575 9.094755 8.508936 8.203570 2.194331 1.112076 4.330807 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13230 0.85934 0.94447 0.89802 1.08579 1.19375 1.16777 0.26464 0.35729 0.37805 1.13232 0.85933 0.94494 0.89152 1.05316 1.22105 1.17240 0.24026 0.41245 0.34773 1.13244 0.85921 0.97233 0.83891 1.23847 1.05985 1.11436 0.38665 0.25536 0.34763 1.13260 0.85892 0.98296 0.90721 1.14761 1.19501 1.00616 0.31014 0.35824 0.27852 1.13260 0.85892 0.98301 0.90685 1.32048 0.96216 1.06618 0.41255 0.22041 0.31405 1.15950 0.83052 0.90155 0.55913 1.02148 0.98470 0.97691 0.19544 0.14480 0.18476 1.17439 0.81412 0.75155 0.61741 0.84399 0.88377 0.87355 0.08988 0.13487 0.08701 1.17440 0.81407 0.75026 0.63555 0.71063 0.95443 0.93036 0.03352 0.16461 0.16077 1.17433 0.81385 0.75830 0.46144 0.88294 0.88517 0.85245 -0.01503 -0.08979 0.02906 1.17437 0.81399 0.75384 0.56759 0.89508 0.89979 0.82591 0.05429 0.18709 0.16217 1.17437 0.81397 0.75385 0.57576 0.91800 0.86847 0.83327 0.09691 0.08253 0.18825 1.17443 0.81402 0.78094 0.26698 0.79569 0.82301 0.93347 0.01416 0.09145 -0.06882 1.17451 0.81383 0.80589 0.19154 0.88546 0.82943 0.78162 0.09906 0.12948 0.11691 1.17440 0.81394 0.77263 0.35182 0.80189 0.88921 0.88634 -0.01053 -0.06175 0.02618 1.17436 0.81403 0.75433 0.56093 0.92627 0.86402 0.83639 0.13730 0.10307 0.18462 1.17436 0.81403 0.75432 0.55583 0.89634 0.90448 0.82565 0.07654 0.18622 0.16313 1.17428 0.81417 0.74769 0.50415 0.89698 0.85831 0.90575 0.14446 0.22839 0.09808 1.17432 0.81410 0.75112 0.53317 0.87623 0.82926 0.93609 0.11195 0.17562 0.18782 1.17439 0.81411 0.75551 0.52114 0.86397 0.81123 0.94143 0.06275 0.13911 0.13520 1.17440 0.81415 0.75803 0.50155 0.87376 0.81757 0.92565 0.11234 0.19762 0.01898 1.17436 0.81418 0.75290 0.51454 0.88793 0.83257 0.91036 0.17852 0.19699 -0.00159 0.51256 0.25393 0.51419 0.25299 0.50445 0.23919 0.51050 0.25348 0.50861 0.21346 0.50775 0.20462 0.50528 0.20553 0.50529 0.20632 0.52056 0.22488 0.51501 0.22852 0.51866 0.25291 0.51873 0.24980 0.51936 0.24783 3.5006 1.1687 0.5095 3.7255 -148.9613 -124.2827 -115.1591 -12.7625 -5.7723 -0.8311 -19.4936 5.1850 14.3086 -12.7625 -5.7723 -0.8311 296.7702 -21.5574 38.3538 17.1468 32.3193 33.1189 20.9242 -8.7920 23.3008 6.8084 -15146.7508 -1345.1917 -704.0081 -578.8292 -790.4234 282.4423 25.4316 -415.5490 -2.2574 -2443.6632 -2249.7796 -315.4808 -82.1114 -87.0137 64.8422 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.1641999999998 AuxInfo=1/0/N:21,19,20,17,18,10,11,15,16,7,8,9,14,12,13,6,3,4,5,1,2/E:(2,3)(4,5)(6,7)(8,9)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1/rA:34OOO1O1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4s5;s1;s2s7;;s9;s9;s1;s2s3s9;s6;s10s14;s11s14;s12;s12;s17;s18;s19s20;s7;s7;s8;s8;s10;s11;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.994831 0.000000 4.391962 2.334467 0.000000 9.630695 7.333491 7.062380 0.000000 9.032352 6.941811 7.410294 2.280979 0.000000 8.701864 6.455262 6.552439 1.290315 1.290310 0.000000 1.466338 2.499114 3.278967 9.400382 9.107621 8.593460 0.000000 2.408727 1.488537 2.752744 8.770442 8.429861 7.929841 1.523225 0.000000 4.968773 2.393841 2.442193 5.016442 5.015738 4.281234 4.495934 3.769158 0.000000 6.173815 3.696511 2.886926 4.179144 4.803502 3.780210 5.565082 4.938214 1.419279 0.000000 5.104046 2.762633 3.711313 4.806174 4.180177 3.782324 5.011396 4.250070 1.419364 2.462497 0.000000 1.408664 4.288124 5.384217 10.424128 9.842244 9.528786 2.458737 3.731019 6.005132 7.101690 6.138932 0.000000 3.971462 1.395204 1.256320 6.471569 6.489185 5.775775 3.202402 2.446103 1.495216 2.496906 2.546774 5.086541 0.000000 7.335808 5.001640 5.091003 2.382879 2.383089 1.488861 7.143899 6.465244 2.792375 2.421082 2.424023 8.221770 4.286989 0.000000 7.272431 4.843296 4.292578 2.773592 3.652743 2.497122 6.824594 6.193858 2.449843 1.406366 2.844127 8.150137 3.797897 1.412424 0.000000 6.383783 4.169794 4.887858 3.652188 2.773467 2.496667 6.378415 5.657232 2.447997 2.839822 1.407398 7.321316 3.830251 1.412116 2.476148 0.000000 2.498972 5.074604 5.606562 11.012354 10.676770 10.236829 2.889701 4.388062 6.624466 7.539045 6.997018 1.416807 5.607136 8.913008 8.650937 8.179961 0.000000 2.384713 5.147973 6.542225 10.857603 10.024004 9.880189 3.728128 4.783841 6.763108 7.916304 6.622466 1.416787 6.056337 8.683975 8.817081 7.669380 2.460142 0.000000 3.764365 6.422287 6.911949 11.963475 11.605057 11.207038 4.303950 5.795196 7.836830 8.691187 8.147930 2.441780 6.918255 9.955123 9.727158 9.241945 1.415280 2.824806 0.000000 3.687658 6.475913 7.681220 11.819053 11.008853 10.881418 4.899222 6.094145 7.949721 9.014392 7.827286 2.442028 7.280533 9.748680 9.870652 8.793101 2.832063 1.408405 2.441633 0.000000 4.234508 7.032267 7.850950 12.348801 11.767301 11.514005 5.140176 6.528706 8.437573 9.373256 8.525708 2.829027 7.664664 10.346656 10.297534 9.527747 2.458602 2.453821 1.411482 1.417280 0.000000 2.131288 2.701232 2.789814 8.905985 8.822403 8.202563 1.107217 2.179150 4.162055 5.034637 4.872332 2.755124 2.925673 6.763473 6.303221 6.173303 2.833603 4.075324 4.184874 5.099363 5.153368 0.000000 2.122638 3.438686 3.928291 10.419351 10.187143 9.645356 1.110869 2.155049 5.475745 6.477087 6.064546 2.772668 4.089589 8.182083 7.787679 7.446164 2.870238 4.087828 4.224095 5.121005 5.185952 1.801419 0.000000 2.548373 2.055094 3.764214 9.316113 8.744843 8.381284 2.172441 1.100381 4.427669 5.702226 4.623827 3.917537 3.285582 6.962923 6.867008 5.996489 4.788248 4.755491 6.146989 6.117461 6.719267 3.085889 2.596821 0.000000 3.365626 2.120452 2.455912 8.986777 8.869846 8.254731 2.162252 1.104364 4.017168 4.983335 4.752173 4.581742 2.581568 6.775056 6.315882 6.134117 5.001536 5.746085 6.413480 7.001251 7.295467 2.586148 2.412827 1.819055 0.000000 6.403942 4.036306 2.544384 4.857850 5.785001 4.675903 5.582611 5.042287 2.168804 1.094298 3.443600 7.286216 2.668629 3.425721 2.182650 3.933749 7.537898 8.246291 8.692499 9.305502 9.515053 4.941704 6.374445 5.926080 4.887353 0.000000 4.457402 2.395157 4.013386 5.782573 4.851574 4.672169 4.577823 3.792975 2.173422 3.445865 1.092640 5.545286 2.759106 3.424375 3.936564 2.178901 6.562038 5.914812 7.718206 7.176351 7.996385 4.655848 5.625495 3.951855 4.474759 4.333218 0.000000 8.230769 5.832582 4.979381 2.426559 3.972454 2.691612 7.709581 7.123272 3.453510 2.191493 3.936371 9.057232 4.686991 2.170768 1.092734 3.454090 9.456996 9.759874 10.494230 10.762614 11.110711 7.106059 8.632156 7.849468 7.153780 2.550941 5.028938 0.000000 6.819360 4.837045 5.862548 3.970746 2.425008 2.689894 7.009371 6.294066 3.451603 3.932083 2.191195 7.719221 4.733439 2.169839 3.453717 1.092767 8.692553 7.882168 9.696234 8.979025 9.835079 6.903937 8.087960 6.482140 6.872075 5.026196 2.544061 4.335503 0.000000 2.791263 4.895276 5.021621 10.894623 10.759840 10.201692 2.587205 4.097622 6.395358 7.202564 6.979005 2.195262 5.250236 8.828142 8.402742 8.210661 1.094066 3.458884 2.173503 3.926017 3.442882 2.335434 2.380024 4.668384 4.493493 7.055031 6.656256 9.150327 8.840104 0.000000 2.561221 4.981337 6.694980 10.584648 9.551681 9.525949 4.024403 4.771886 6.606439 7.849637 6.256717 2.167280 6.027285 8.378684 8.667900 7.247813 3.441180 1.094375 3.918937 2.190245 3.454900 4.509843 4.511734 4.558849 5.818171 8.305278 5.432547 9.663809 7.336141 4.351788 0.000000 4.661388 7.155460 7.343196 12.534816 12.335636 11.860369 4.956742 6.478631 8.468775 9.205494 8.908488 3.431886 7.511674 10.607284 10.265211 9.997992 2.171035 3.920630 1.095836 3.437443 2.177321 4.702442 4.746928 6.921876 6.964691 9.093802 8.564357 10.959042 10.517773 2.487029 5.014706 0.000000 4.551584 7.241884 8.597743 12.289312 11.321887 11.308547 5.859175 6.950660 8.654941 9.743969 8.381974 3.432565 8.099163 10.261129 10.507071 9.250166 3.927685 2.167505 3.436713 1.095635 2.182985 6.102056 6.120602 6.876015 7.909275 10.117040 7.680811 11.413825 9.316421 5.021651 2.519684 4.346628 0.000000 5.329029 8.109815 8.863670 13.181053 12.603770 12.370346 6.213112 7.617623 9.438190 10.326198 9.514431 3.923871 8.704139 11.252141 11.209720 10.462069 3.450065 3.445426 2.179821 2.185054 1.094844 6.179941 6.214815 7.808895 8.366209 10.455506 9.004443 11.990070 10.742097 4.344104 4.362851 2.512541 2.519188 0.000000 0.5717293 0.1047556 0.0962701 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= 217 217 217 217 217 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11628 NPrTT= 60511 LenC2= 9275 LenP2D= 29357. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.16D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 218 218 218 218 218 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1008.45821576042 -1008.52725721827 -0.069041457852 -1001.68157449407 6.845682724197 -1008.52578648029 -6.844211986213 -1007.56095001508 0.964836465208 -1008.87920548297 -1.318255467895 -1008.89418339051 -0.014977907533 -1008.90173773650 -0.007554345992 -1008.90279815734 -0.001060420844 -1008.90285973232 -0.000061574977 -1008.90290089835 -0.000041166035 -1008.90291413861 -0.000013240260 -1008.90294127131 -0.000027132694 -1008.90293568028 0.000005591029 -1008.90294425128 -0.000008571005 -1008.90294464777 -0.000000396487 -1008.90294468599 -0.000000038220 -1008.90294470698 -0.000000020990 -1008.90294471385 -0.000000006872 -1008.90294471520 -0.000000001343 -1008.90294471528 -0.000000000085 -1008.90294471530 -0.000000000018 -1008.90294472 22 1.005495793766e+03 -5.314708312475e+03 1.821618922763e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 939524096 MDV= 548272998 LenX= 548272998 LenY= 548216861 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.37724350e+00 4.59791243e-01 2.00457193e-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 33 34 8 8 8 8 8 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 1 1 1 -0.006794933 0.002396499 0.005758610 -0.009126809 -0.014601634 0.011740689 0.016301457 0.056734485 -0.039676957 -0.061083189 0.042835748 -0.061699911 -0.015294470 -0.080880870 0.050925467 0.063850496 0.031856730 0.008984148 0.007093237 0.001362878 0.008131815 -0.003048458 0.004177230 0.007774378 0.008591393 0.008955567 -0.002301881 -0.000122110 0.007392626 -0.005907532 0.005103094 -0.007873224 0.008430944 0.001860577 -0.003250403 0.012190918 -0.018119555 -0.045409725 0.028655365 0.005810109 0.003082219 0.000658222 -0.010858734 0.004757052 -0.008832621 -0.004134438 -0.011699931 0.006291419 -0.001892819 0.001778191 -0.002745365 0.001114748 -0.000263860 -0.002264297 0.002420615 0.000398313 -0.010800359 0.007724234 -0.006761848 0.006458923 0.008639540 -0.005395328 -0.003393392 -0.003013169 0.002270925 -0.002028306 -0.002464131 0.002397991 -0.003046699 0.006126657 0.005023628 -0.008304246 0.001121255 -0.000204546 -0.000575591 0.001013157 -0.000854239 0.001064061 -0.001521981 0.001723961 -0.001925966 0.000534062 -0.001901154 0.001713102 -0.000756259 0.001810299 -0.001739892 -0.004388603 0.003980100 -0.003892812 -0.002158532 0.000732278 0.004058768 0.000883687 0.000108128 -0.003726928 0.002234186 -0.002073475 0.002347374 0.004355687 -0.002604610 -0.002321450 0.080880870 0.018437174 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1008.92791557479 -1008.92812238413 -0.000206809340 -1008.92812206933 0.000000314798 -1008.92812193336 0.000000135975 -1008.92812192890 0.000000004453 -1008.92799074030 0.000131188601 -1008.92799082495 -0.000000084645 -1008.92799081634 0.000000008604 -1008.92799081890 -0.000000002552 -1008.92799141117 -0.000000592271 -1008.92799142526 -0.000000014096 -1008.92799142582 -0.000000000558 -1008.92799142586 -0.000000000035 -1008.92799142587 -0.000000000019 -1008.92799143 14 1.004264598142e+03 -5.312612679047e+03 1.821488657643e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 939524096 MDV= 548272998 LenX= 548272998 LenY= 548216861 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.829619 -18.811083 -18.811070 -18.801617 -18.784089 -14.221415 -10.054177 -9.992105 -9.980305 -9.976062 -9.971716 -9.962890 -9.951726 -9.951527 -9.948787 -9.948730 -9.914697 -9.913780 -9.913191 -9.908931 -9.906719 -1.120476 -1.032277 -0.979400 -0.965388 -0.953542 -0.832975 -0.780850 -0.764695 -0.730832 -0.720729 -0.684809 -0.680138 -0.663983 -0.618826 -0.591492 -0.570557 -0.554592 -0.546918 -0.530076 -0.509885 -0.498521 -0.483814 -0.479008 -0.465146 -0.456849 -0.444622 -0.439933 -0.434292 -0.428549 -0.417332 -0.416698 -0.413576 -0.402872 -0.396068 -0.384057 -0.378729 -0.372089 -0.357093 -0.346720 -0.342097 -0.332300 -0.321791 -0.320346 -0.293713 -0.284330 -0.281069 -0.279103 -0.273012 -0.267781 -0.266581 -0.254202 -0.248353 -0.233048 -0.201556 -0.153677 -0.098928 -0.077453 -0.044439 -0.032366 -0.018095 0.024888 0.044259 0.049292 0.071307 0.077193 0.084989 0.092863 0.097118 0.103917 0.126798 0.127930 0.129205 0.131030 0.137011 0.137415 0.143597 0.147253 0.153352 0.158634 0.164686 0.169445 0.174349 0.181315 0.196799 0.201918 0.212561 0.225892 0.227432 0.231997 0.244397 0.251901 0.253229 0.262384 0.268055 0.275235 0.288287 0.298087 0.299431 0.300605 0.303447 0.304231 0.310651 0.324943 0.326781 0.330143 0.335991 0.345178 0.352603 0.355896 0.358653 0.359847 0.367849 0.372330 0.377480 0.384672 0.387156 0.396204 0.397281 0.402206 0.410236 0.412734 0.417068 0.429421 0.440485 0.453880 0.459615 0.465166 0.475649 0.481859 0.485027 0.498046 0.503013 0.529301 0.534559 0.545639 0.575860 0.588213 0.594918 0.600649 0.613999 0.628738 0.630116 0.637193 0.650375 0.660987 0.668538 0.677949 0.685233 0.708360 0.720906 0.731930 0.742027 0.775397 0.804207 0.813552 0.828162 0.839523 0.859086 0.877426 0.884471 0.892794 0.903702 0.912098 0.927272 0.933109 0.935794 0.951426 0.979545 0.990603 1.011838 1.025624 1.034793 1.065469 1.079961 1.104518 1.108622 1.150777 1.155742 1.171827 1.179827 1.223084 1.254920 1.272376 1.293909 1.315503 1.333250 1.369237 1.438093 1.481097 1.533469 1.669283 1.732366 1.755541 1.790662 22.228283 22.270213 22.451308 22.468262 22.522875 22.536172 22.547280 22.547535 22.581447 22.622044 22.624254 22.663861 22.685392 22.736969 22.763189 31.330774 41.437987 41.496888 41.534119 41.543193 41.554737 29.115425 29.116167 29.117354 29.115988 29.116967 22.046802 15.956036 15.954834 15.957731 15.958042 15.957215 15.953522 15.953961 15.954260 15.953904 15.954584 15.956098 15.954971 15.956413 15.954799 15.956240 2.499927 2.474708 2.523625 2.820382 2.815021 1.579731 1.541027 1.795705 1.681434 1.654733 1.650554 1.810007 1.850975 1.807375 1.559667 1.885651 1.562851 1.626349 1.336070 1.812401 1.739285 1.718518 1.709571 1.888189 1.454527 1.394973 1.856891 1.729492 1.379095 1.555501 1.258577 1.935802 1.320823 1.472041 1.301385 1.303370 1.616738 1.336387 1.418347 1.211729 1.679301 1.909972 1.565491 1.958729 1.566329 2.115531 2.372089 1.457224 1.435149 2.387103 2.452661 2.588972 1.133305 1.659696 2.361958 2.193671 1.425201 1.372546 1.577109 2.085611 2.256797 2.271120 2.415747 1.532603 1.907402 1.271611 1.903733 1.738431 1.426201 1.355245 2.151833 1.401005 1.362607 1.528298 1.338474 1.723620 1.561732 1.312962 1.462527 1.576473 2.086776 1.951034 1.935539 2.118536 2.178268 0.998962 1.405477 1.812868 1.235361 1.772978 1.424123 1.404232 1.341597 2.007624 1.377621 1.700016 1.648216 1.361335 1.653147 1.334563 1.624047 1.435999 1.851112 1.869744 1.386949 1.760494 1.667609 1.522291 1.916578 1.652673 1.817126 1.714132 2.010909 1.738005 1.889631 1.725086 2.075225 1.735925 2.187725 1.565216 2.004746 1.853809 2.343732 2.122762 2.006068 1.859040 1.623727 1.875468 1.989966 2.133419 2.041691 2.728435 2.010765 2.692654 2.264723 2.563495 3.120408 2.256989 2.508000 3.135042 1.966835 2.115195 2.081736 1.899464 2.630100 2.527560 2.516767 2.372329 2.770280 2.456461 2.411642 2.400083 2.612806 2.579660 2.524080 2.511336 2.651082 2.811581 2.776495 2.800420 2.868969 2.924761 2.860800 2.911992 2.852644 2.861365 2.904519 2.890407 2.905186 2.953078 2.998904 3.029853 2.923136 2.843735 2.649108 2.703385 2.975012 2.695203 2.568933 2.618961 2.802051 2.871427 2.757103 2.801218 2.928827 2.922296 3.862438 3.007057 2.935277 4.837190 5.052688 5.362974 5.321966 5.375351 57.410461 57.408768 57.409804 57.407544 57.405730 57.407010 57.403383 57.405801 57.381667 57.391318 57.392393 57.395696 57.398553 57.382405 57.381224 80.066846 105.851771 105.848475 105.839981 105.838650 105.841953 1.004264598142D+03 PT4344.200S 2018-03-30T07:53:44.000+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 30 31 32 33 34 O O O O O 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 H H H -0.281434 -0.275155 -0.205207 -0.177380 -0.177217 0.041216 -0.270542 -0.328592 0.247286 -0.334127 -0.305375 0.374647 0.172269 0.355870 -0.355322 -0.350889 -0.372267 -0.389689 -0.218840 -0.194057 -0.260767 0.233504 0.232817 0.256355 0.236019 0.277929 0.287634 0.289191 0.288393 0.254564 0.256472 0.228429 0.231462 0.232805 0.00000 -14.22141 -10.05418 -9.99211 -9.98031 -9.97606 -9.97172 -9.96289 -9.95173 -9.95153 -9.94879 -9.94873 -9.91470 -9.91378 -9.91319 -9.90893 -9.90672 -1.12048 -1.03228 -0.97940 -0.96539 -0.95354 -0.83298 -0.78085 -0.76470 -0.73083 -0.72073 -0.68481 -0.68014 -0.66398 -0.61883 -0.59149 -0.57056 -0.55459 -0.54692 -0.53008 -0.50988 -0.49852 -0.48381 -0.47901 -0.46515 -0.45685 -0.44462 -0.43993 -0.43429 -0.42855 -0.41733 -0.41670 -0.41358 -0.40287 -0.39607 -0.38406 -0.37873 -0.37209 -0.35709 -0.34672 -0.34210 -0.33230 -0.32179 -0.32035 -0.29371 -0.28433 -0.28107 -0.27910 -0.27301 -0.26778 -0.26658 -0.25420 -0.24835 -0.23305 -0.20156 -0.15368 -0.09893 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0.88359 0.87145 0.13966 0.02696 0.17709 1.17443 0.81417 0.75770 0.51387 0.84024 0.90155 0.85770 0.08989 0.16279 0.08256 1.17439 0.81420 0.75294 0.52800 0.86358 0.88702 0.86056 0.18922 0.08628 0.09890 0.51061 0.23712 0.51042 0.27230 0.51002 0.23952 0.50705 0.26317 0.50823 0.21043 0.50897 0.20417 0.50569 0.20242 0.50573 0.20343 0.51697 0.23596 0.51178 0.23825 0.51591 0.25876 0.51578 0.25501 0.51553 0.25467 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O O O 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 H H H -0.270157 -0.264038 -0.245035 -0.199710 -0.199781 0.027845 -0.277368 -0.329570 0.239353 -0.320523 -0.304265 0.366270 0.194002 0.389127 -0.348825 -0.343091 -0.348886 -0.376189 -0.221210 -0.194911 -0.255105 0.252274 0.217274 0.250451 0.229778 0.281345 0.286856 0.291894 0.290835 0.247065 0.249970 0.225325 0.229201 0.229799 0.00000 1.76229340e+00 9.58946382e-01 3.66610840e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4793 2.4374 0.9318 5.1840 -145.5801 -120.3732 -117.7968 -11.5541 -6.8625 -0.5802 -17.6634 7.5435 10.1199 -11.5541 -6.8625 -0.5802 263.8578 -5.0797 40.2448 61.5092 80.6367 3.6199 4.5968 4.7046 35.2261 10.8521 -13269.7908 -1753.7451 -730.0692 -737.1112 -806.2488 -32.3323 3.1450 -292.4245 -48.7573 -2229.3583 -2044.8582 -395.4626 -93.2691 -44.3508 6.4671 0 -1008.9279914 6.236E-9 1.851E-5 -13.1323025,5.6084184,7.5238841,-8.5902142,-5.1021368,-0.4313293 C01 [X(C15H13N1O5)] 1.7622934 0.9589464 0.3666108 @ 0.000023828 -0.000040503 0.000004566 -0.000054127 -0.000031600 -0.000014317 -0.000016709 -0.000002103 -0.000000145 -0.000001055 0.000025055 0.000002559 0.000001430 0.000013851 0.000012287 -0.000006020 -0.000045975 -0.000036743 -0.000012690 0.000028714 -0.000021327 0.000028546 0.000019500 0.000056792 -0.000027871 -0.000017200 0.000015104 0.000000642 0.000009564 0.000001789 -0.000005759 -0.000010012 -0.000002425 -0.000022970 0.000014383 0.000021565 0.000076636 0.000031724 0.000000975 -0.000048943 -0.000017782 0.000002152 0.000029603 0.000014762 0.000014403 0.000024803 0.000031320 -0.000015629 0.000002153 -0.000012388 -0.000000761 0.000010246 -0.000021031 -0.000018428 0.000005190 0.000010286 -0.000012372 -0.000009168 -0.000005739 0.000003756 0.000009786 -0.000000243 -0.000000154 0.000006003 -0.000006290 -0.000004507 0.000001047 0.000002064 0.000005848 0.000001493 0.000007464 -0.000006430 -0.000000673 0.000002322 0.000005915 -0.000009205 0.000002301 -0.000000461 -0.000004657 -0.000007444 -0.000000075 -0.000000890 0.000009717 -0.000004090 0.000002823 -0.000004648 0.000003163 -0.000001552 0.000011418 0.000001892 -0.000003907 -0.000001462 0.000000859 -0.000000183 0.000000999 -0.000001190 0.000002388 -0.000005624 -0.000006838 -0.000000238 -0.000005399 -0.000007732 274.1641999999998 AuxInfo=1/0/N:21,19,20,17,18,10,11,15,16,7,8,9,14,12,13,6,3,4,5,1,2/E:(2,3)(4,5)(6,7)(8,9)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1/rA:34OOO1O1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4s5;s1;s2s7;;s9;s9;s1;s2s3s9;s6;s10s14;s11s14;s12;s12;s17;s18;s19s20;s7;s7;s8;s8;s10;s11;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000283365 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H13NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.1641999999998 0 1 AuxInfo=1/0/N:21,19,20,17,18,10,11,15,16,7,8,9,14,12,13,6,3,4,5,1,2/E:(2,3)(4,5)(6,7)(8,9)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1/rA:34OOO1O1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4s5;s1;s2s7;;s9;s9;s1;s2s3s9;s6;s10s14;s11s14;s12;s12;s17;s18;s19s20;s7;s7;s8;s8;s10;s11;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2287.inp" -scrdir="/scratch/" chk=000283365-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 000283365 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 16 16 16 16 16 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 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000149 0.000048 0.078444 0.029673 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.589281e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1477.9314473943 236 556 236 75 75 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.1641999999998 AuxInfo=1/0/N:21,19,20,17,18,10,11,15,16,7,8,9,14,12,13,6,3,4,5,1,2/E:(2,3)(4,5)(6,7)(8,9)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1/rA:34OOO1O1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4s5;s1;s2s7;;s9;s9;s1;s2s3s9;s6;s10s14;s11s14;s12;s12;s17;s18;s19s20;s7;s7;s8;s8;s10;s11;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.994831 0.000000 4.391963 2.334468 0.000000 9.630695 7.333491 7.062380 0.000000 9.032352 6.941812 7.410294 2.280979 0.000000 8.701864 6.455262 6.552439 1.290315 1.290310 0.000000 1.466338 2.499114 3.278967 9.400381 9.107621 8.593459 0.000000 2.408728 1.488537 2.752745 8.770442 8.429861 7.929840 1.523224 0.000000 4.968774 2.393841 2.442194 5.016441 5.015738 4.281233 4.495934 3.769157 0.000000 6.173815 3.696511 2.886926 4.179144 4.803502 3.780210 5.565081 4.938213 1.419279 0.000000 5.104046 2.762633 3.711313 4.806173 4.180178 3.782324 5.011396 4.250069 1.419363 2.462497 0.000000 1.408664 4.288124 5.384217 10.424128 9.842245 9.528786 2.458737 3.731019 6.005132 7.101690 6.138932 0.000000 3.971462 1.395205 1.256321 6.471568 6.489185 5.775775 3.202401 2.446103 1.495216 2.496905 2.546774 5.086541 0.000000 7.335808 5.001641 5.091003 2.382878 2.383090 1.488860 7.143899 6.465243 2.792375 2.421081 2.424023 8.221770 4.286989 0.000000 7.272431 4.843297 4.292578 2.773591 3.652743 2.497121 6.824593 6.193858 2.449843 1.406367 2.844127 8.150138 3.797897 1.412423 0.000000 6.383784 4.169795 4.887859 3.652187 2.773467 2.496667 6.378415 5.657232 2.447996 2.839822 1.407399 7.321317 3.830251 1.412116 2.476147 0.000000 2.498972 5.074604 5.606562 11.012354 10.676770 10.236828 2.889701 4.388062 6.624466 7.539044 6.997018 1.416806 5.607137 8.913008 8.650937 8.179961 0.000000 2.384713 5.147973 6.542225 10.857602 10.024005 9.880188 3.728128 4.783841 6.763108 7.916303 6.622466 1.416787 6.056338 8.683975 8.817081 7.669380 2.460142 0.000000 3.764365 6.422287 6.911949 11.963475 11.605058 11.207038 4.303951 5.795196 7.836830 8.691187 8.147930 2.441780 6.918255 9.955123 9.727158 9.241946 1.415280 2.824806 0.000000 3.687658 6.475913 7.681221 11.819053 11.008854 10.881418 4.899222 6.094145 7.949721 9.014392 7.827286 2.442028 7.280533 9.748680 9.870652 8.793102 2.832062 1.408405 2.441634 0.000000 4.234508 7.032267 7.850951 12.348801 11.767302 11.514005 5.140177 6.528706 8.437574 9.373256 8.525708 2.829027 7.664664 10.346656 10.297534 9.527748 2.458602 2.453821 1.411482 1.417280 0.000000 2.131288 2.701232 2.789814 8.905985 8.822403 8.202563 1.107217 2.179149 4.162055 5.034637 4.872332 2.755124 2.925674 6.763473 6.303221 6.173304 2.833604 4.075324 4.184874 5.099363 5.153368 0.000000 2.122638 3.438686 3.928291 10.419350 10.187143 9.645356 1.110870 2.155049 5.475745 6.477086 6.064545 2.772668 4.089589 8.182083 7.787679 7.446164 2.870239 4.087828 4.224096 5.121005 5.185952 1.801418 0.000000 2.548372 2.055094 3.764214 9.316113 8.744843 8.381283 2.172440 1.100381 4.427669 5.702226 4.623827 3.917537 3.285583 6.962923 6.867009 5.996489 4.788247 4.755491 6.146988 6.117461 6.719267 3.085888 2.596820 0.000000 3.365627 2.120452 2.455912 8.986777 8.869846 8.254730 2.162252 1.104365 4.017168 4.983335 4.752173 4.581742 2.581568 6.775056 6.315882 6.134117 5.001536 5.746085 6.413480 7.001252 7.295468 2.586148 2.412827 1.819054 0.000000 6.403943 4.036307 2.544385 4.857849 5.785002 4.675903 5.582611 5.042287 2.168804 1.094299 3.443601 7.286217 2.668629 3.425721 2.182650 3.933749 7.537898 8.246291 8.692500 9.305503 9.515053 4.941705 6.374445 5.926081 4.887353 0.000000 4.457402 2.395157 4.013387 5.782572 4.851575 4.672168 4.577823 3.792975 2.173421 3.445865 1.092640 5.545286 2.759106 3.424374 3.936563 2.178901 6.562038 5.914812 7.718206 7.176351 7.996385 4.655848 5.625495 3.951855 4.474759 4.333218 0.000000 8.230769 5.832583 4.979382 2.426559 3.972454 2.691611 7.709581 7.123272 3.453510 2.191494 3.936372 9.057233 4.686991 2.170768 1.092734 3.454090 9.456996 9.759874 10.494230 10.762614 11.110711 7.106060 8.632156 7.849468 7.153781 2.550942 5.028938 0.000000 6.819359 4.837045 5.862548 3.970746 2.425009 2.689893 7.009371 6.294065 3.451603 3.932083 2.191195 7.719221 4.733439 2.169839 3.453716 1.092766 8.692553 7.882168 9.696234 8.979025 9.835079 6.903937 8.087960 6.482140 6.872074 5.026196 2.544061 4.335503 0.000000 2.791263 4.895276 5.021621 10.894623 10.759840 10.201692 2.587206 4.097622 6.395358 7.202563 6.979005 2.195262 5.250236 8.828142 8.402743 8.210661 1.094067 3.458884 2.173503 3.926017 3.442882 2.335434 2.380024 4.668384 4.493494 7.055031 6.656256 9.150327 8.840103 0.000000 2.561221 4.981337 6.694980 10.584647 9.551681 9.525949 4.024403 4.771886 6.606439 7.849637 6.256717 2.167280 6.027286 8.378684 8.667900 7.247814 3.441180 1.094375 3.918937 2.190245 3.454901 4.509843 4.511734 4.558848 5.818171 8.305279 5.432547 9.663809 7.336141 4.351788 0.000000 4.661387 7.155460 7.343195 12.534815 12.335636 11.860368 4.956742 6.478630 8.468775 9.205493 8.908487 3.431885 7.511673 10.607284 10.265211 9.997992 2.171034 3.920629 1.095836 3.437443 2.177321 4.702441 4.746928 6.921874 6.964691 9.093802 8.564356 10.959042 10.517772 2.487028 5.014705 0.000000 4.551583 7.241884 8.597743 12.289311 11.321886 11.308547 5.859175 6.950659 8.654941 9.743968 8.381973 3.432565 8.099162 10.261129 10.507070 9.250167 3.927684 2.167504 3.436714 1.095634 2.182985 6.102055 6.120602 6.876014 7.909275 10.117040 7.680810 11.413825 9.316420 5.021651 2.519683 4.346628 0.000000 5.329028 8.109815 8.863670 13.181052 12.603770 12.370346 6.213112 7.617623 9.438190 10.326197 9.514431 3.923871 8.704139 11.252141 11.209721 10.462069 3.450065 3.445426 2.179821 2.185054 1.094843 6.179942 6.214816 7.808894 8.366209 10.455507 9.004443 11.990071 10.742096 4.344104 4.362850 2.512541 2.519189 0.000000 C15H13NO5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.1641999999998 AuxInfo=1/0/N:21,19,20,17,18,10,11,15,16,7,8,9,14,12,13,6,3,4,5,1,2/E:(2,3)(4,5)(6,7)(8,9)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1/rA:34OOO1O1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4s5;s1;s2s7;;s9;s9;s1;s2s3s9;s6;s10s14;s11s14;s12;s12;s17;s18;s19s20;s7;s7;s8;s8;s10;s11;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5717293 0.1047556 0.0962701 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= 11628 NPrTT= 60511 LenC2= 9275 LenP2D= 29357. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.16D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 218 218 218 218 218 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1008.46786209085 -1008.54228133734 -0.074419246494 -997.455357359303 11.086923978037 -1008.42589651311 -10.970539153803 -1007.41500738339 1.010889129718 -1008.88561604852 -1.470608665134 -1008.90241339768 -0.016797349157 -1008.92480859568 -0.022395198003 -1008.92770969668 -0.002901101001 -1008.92777319062 -0.000063493935 -1008.92792012949 -0.000146938867 -1008.92795088029 -0.000030750803 -1008.92802342855 -0.000072548264 -1008.92801463043 0.000008798120 -1008.92802618016 -0.000011549730 -1008.92802670199 -0.000000521831 -1008.92802678755 -0.000000085561 -1008.92802681723 -0.000000029676 -1008.92802686490 -0.000000047674 -1008.92802686673 -0.000000001824 -1008.92802686683 -0.000000000102 -1008.92802686685 -0.000000000020 -1008.92802687 22 1.004264310819e+03 -5.312612164846e+03 1.821488379766e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907395. IVT= 188926 IEndB= 188926 NGot= 939524096 MDV= 548272610 LenX= 548272610 LenY= 548216473 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= 27966 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397728732. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 4.72D+02 1.46D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 2.10D+02 3.00D+00. 102 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 1.00D+00 1.25D-01. 102 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 7.79D-04 3.24D-03. 87 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 1.44D-07 3.43D-05. 17 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 1.63D-11 7.33D-07. 3 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 4.14D-15 7.24D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 515 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.669 -13.805 175.644 1.031 29.455 153.504 393.683 -28.279 360.184 12.881 125.217 370.036 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2368.300S 2018-03-30T08:03:46.000+02:00 -18.82962 -18.81109 -18.81107 -18.80162 -18.78409 -14.22142 -10.05418 -9.99212 -9.98030 -9.97606 -9.97171 -9.96290 -9.95174 -9.95154 -9.94880 -9.94874 -9.91469 -9.91378 -9.91319 -9.90893 -9.90672 -1.12048 -1.03228 -0.97940 -0.96539 -0.95354 -0.83300 -0.78085 -0.76469 -0.73083 -0.72073 -0.68481 -0.68014 -0.66398 -0.61883 -0.59149 -0.57056 -0.55459 -0.54692 -0.53009 -0.50989 -0.49852 -0.48381 -0.47901 -0.46515 -0.45685 -0.44462 -0.43993 -0.43429 -0.42855 -0.41733 -0.41669 -0.41358 -0.40287 -0.39607 -0.38406 -0.37873 -0.37209 -0.35710 -0.34672 -0.34210 -0.33230 -0.32179 -0.32034 -0.29371 -0.28433 -0.28107 -0.27911 -0.27301 -0.26778 -0.26659 -0.25421 -0.24836 -0.23305 -0.20155 -0.15368 -0.09893 -0.07746 -0.04444 -0.03236 -0.01810 0.02488 0.04425 0.04928 0.07131 0.07719 0.08499 0.09285 0.09712 0.10392 0.12680 0.12791 0.12920 0.13103 0.13700 0.13741 0.14359 0.14724 0.15335 0.15864 0.16469 0.16944 0.17435 0.18129 0.19679 0.20192 0.21257 0.22590 0.22742 0.23197 0.24437 0.25190 0.25321 0.26238 0.26802 0.27520 0.28828 0.29809 0.29943 0.30058 0.30342 0.30421 0.31063 0.32492 0.32676 0.33017 0.33596 0.34513 0.35258 0.35588 0.35861 0.35983 0.36782 0.37229 0.37748 0.38462 0.38714 0.39619 0.39730 0.40220 0.41024 0.41273 0.41703 0.42942 0.44047 0.45387 0.45962 0.46517 0.47565 0.48184 0.48499 0.49805 0.50301 0.52929 0.53456 0.54565 0.57585 0.58821 0.59492 0.60064 0.61402 0.62879 0.63015 0.63720 0.65034 0.66099 0.66854 0.67795 0.68524 0.70836 0.72091 0.73194 0.74203 0.77540 0.80420 0.81354 0.82816 0.83953 0.85909 0.87743 0.88447 0.89279 0.90371 0.91210 0.92728 0.93312 0.93581 0.95142 0.97955 0.99059 1.01183 1.02564 1.03480 1.06547 1.07996 1.10451 1.10861 1.15078 1.15573 1.17184 1.17982 1.22308 1.25491 1.27238 1.29391 1.31549 1.33323 1.36922 1.43809 1.48109 1.53346 1.66926 1.73238 1.75555 1.79066 22.22827 22.27021 22.45130 22.46826 22.52288 22.53616 22.54727 22.54753 22.58145 22.62204 22.62425 22.66386 22.68538 22.73696 22.76319 31.33077 41.43798 41.49689 41.53412 41.54319 41.55474 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O O O 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 H H H -0.270180 -0.264027 -0.245036 -0.199677 -0.199758 0.027871 -0.277323 -0.329511 0.239443 -0.320549 -0.304304 0.366323 0.193931 0.388972 -0.348808 -0.343019 -0.348859 -0.376260 -0.221247 -0.194919 -0.255062 0.252254 0.217263 0.250441 0.229754 0.281343 0.286861 0.291888 0.290835 0.247038 0.249992 0.225353 0.229199 0.229778 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 20 21 O O O O O N C C C C C C C C C C C C C C C -0.270180 -0.264027 -0.245036 -0.199677 -0.199758 0.027871 0.192193 0.150685 0.239443 -0.039206 -0.017443 0.366323 0.193931 0.388972 -0.056919 -0.052184 -0.101822 -0.126267 0.004106 0.034279 -0.025284 0.00000 -1.78275130e+00 9.68363477e-01 -2.09264322e-01 2.42669056e+02 -1.38047921e+01 1.75643802e+02 1.03059879e+00 2.94553954e+01 1.53503932e+02 -15.7739 -5.1742 -0.0004 0.0001 0.0001 1.8204 14.0858 19.4900 29.4012 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.2829 18.8845 29.3172 42.4335 62.6620 74.3029 86.9877 97.1271 145.8938 167.2658 207.2467 231.4249 238.1588 260.2259 280.4342 345.4800 404.7278 409.1497 411.4697 422.3456 457.2075 477.8184 497.6287 503.1169 516.8928 590.1685 608.8486 623.3796 653.6976 676.7825 686.3885 692.6952 743.0084 758.8986 765.0058 773.2376 797.9641 822.7039 848.6793 864.5918 888.9452 891.5264 910.1125 962.1987 982.6816 984.2026 1000.7717 1005.4974 1007.9941 1011.4007 1021.2358 1038.5920 1070.3468 1083.3824 1089.0342 1102.2741 1108.5287 1167.8522 1175.8809 1177.4328 1209.8111 1218.4707 1219.5774 1248.7726 1276.0544 1293.1999 1313.2810 1365.2685 1368.3733 1376.8088 1391.8878 1405.1214 1414.9897 1431.9173 1442.5229 1464.9627 1474.8063 1480.9741 1589.7501 1592.0921 1609.6061 1611.7484 1621.8712 2958.5610 3029.1470 3042.1960 3127.6195 3129.7998 3138.3354 3155.5913 3163.8085 3164.7798 3173.7049 3177.5608 3189.0354 3194.9353 7.6138 5.5475 3.9911 8.6963 7.7060 6.5927 8.4331 6.5811 4.0066 4.9459 4.3254 5.3968 5.6098 7.5713 9.1514 2.8072 4.0487 2.8842 2.9456 5.1960 4.4090 6.3021 4.6721 2.9658 6.0667 4.3119 6.4499 7.1177 6.1201 7.0857 3.8755 2.1009 4.7921 1.6551 5.0990 6.2125 7.8868 1.2925 3.3882 1.2408 1.6725 1.4636 3.4946 1.3647 5.6428 1.3106 2.9293 1.3448 2.6129 1.3802 2.0958 3.0487 3.7643 1.5969 3.2394 2.3342 1.3270 1.0911 1.2286 1.1822 3.3271 3.7990 1.3266 4.6586 1.1096 1.2586 1.3338 1.3849 7.5562 1.6711 3.3532 8.1203 4.5555 1.1042 2.3157 1.2162 2.4328 1.8708 8.7396 6.4259 6.4884 6.2816 9.6181 1.0595 1.0948 1.0679 1.1051 1.0848 1.0889 1.0924 1.0958 1.0902 1.1008 1.0892 1.0957 1.0974 0.0008 0.0012 0.0020 0.0092 0.0178 0.0214 0.0376 0.0366 0.0502 0.0815 0.1095 0.1703 0.1875 0.3021 0.4240 0.1974 0.3907 0.2845 0.2938 0.5461 0.5430 0.8477 0.6817 0.4423 0.9550 0.8849 1.4087 1.6296 1.5409 1.9122 1.0758 0.5939 1.5587 0.5616 1.7582 2.1885 2.9588 0.5154 1.4378 0.5465 0.7787 0.6854 1.7055 0.7444 3.2105 0.7480 1.7285 0.8011 1.5642 0.8318 1.2878 1.9375 2.5409 1.1043 2.2636 1.6709 0.9607 0.8768 1.0009 0.9656 2.8691 3.3231 1.1625 4.2803 1.0645 1.2402 1.3554 1.5209 8.3361 1.8664 3.8275 9.4460 5.3739 1.3339 2.8390 1.5378 3.1177 2.4176 13.0137 9.5967 9.9044 9.6143 14.9064 5.4643 5.9187 5.8233 6.3689 6.2610 6.3189 6.4088 6.4624 6.4337 6.5328 6.4794 6.5656 6.5998 0.0406 0.2860 0.3310 0.0969 0.8045 0.8914 4.0157 0.5154 6.7904 5.4180 6.7317 1.7433 3.3575 0.0496 1.4373 18.3488 0.1263 0.0353 0.2315 3.7135 1.5359 6.0815 1.6611 13.4677 1.4037 9.0949 0.4756 0.3408 0.1868 1.8251 58.4706 38.5690 6.9674 96.3960 5.0157 33.1291 11.1451 2.4066 13.4807 0.2708 52.1751 13.5922 58.0592 0.0877 0.2446 0.7636 11.6096 0.6507 37.0750 0.2922 10.6362 100.6656 244.8441 22.4707 9.8314 1.6805 13.3142 12.4791 14.8874 35.3446 563.5038 150.7432 33.9008 161.8266 11.5515 1.1078 0.2419 3.9902 85.2636 4.4331 13.8015 11.4377 64.7980 24.4676 3.3310 85.5313 3.7309 49.5459 48.3857 24.7950 6.3332 71.8481 117.7105 32.8561 11.9357 46.8824 5.6891 3.1547 10.2324 32.0112 19.5699 1.1815 6.0034 1.1061 0.7003 0.4502 8 8 8 8 8 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 1 1 1 -0.04 -0.08 0.02 0.02 -0.13 0.02 -0.02 -0.13 0.03 0.14 0.12 -0.02 0.21 0.14 -0.06 0.16 0.10 -0.03 0.01 -0.09 0.01 0.03 -0.13 0.00 0.04 -0.07 0.02 0.02 -0.06 0.04 0.09 -0.04 0.00 -0.11 0.00 0.01 0.01 -0.12 0.03 0.11 0.04 -0.01 0.06 0.00 0.02 0.13 0.02 -0.02 -0.09 0.04 0.00 -0.19 0.03 0.00 -0.16 0.12 -0.01 -0.26 0.10 -0.01 -0.24 0.15 -0.02 0.01 -0.09 0.01 0.04 -0.06 0.01 0.03 -0.15 0.00 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