Gaussian 09 GINC-KIMIK2030 CBGUSER 000292069 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 250.21229999999986 0 1 AuxInfo=1/0/N:14,11,15,18,17,10,8,7,13,9,12,16,5,6,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1,17.1/rA:29SO1O1NNN2C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s2s7s8;s7;s7;s3s4s8;s5s10;s11;s13s14;s1s4s6;s1;s6s17;s8;s8;s10;s11;s14;s15;s4;s5;s5;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12785.inp" -scrdir="/scratch/" chk=000292069.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 000292069 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 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 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 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 8 10 10 11 11 13 14 14 15 17 17 18 16 17 9 12 12 16 25 13 26 27 16 18 9 10 11 9 12 19 20 13 21 14 22 15 15 23 24 18 28 29 1.8015 1.7408 1.2136 1.2052 1.4222 1.3956 1.0412 1.4115 1.0099 1.0096 1.3201 1.4123 1.4966 1.3961 1.3993 1.513 1.5206 1.117 1.117 1.4122 1.0886 1.4004 1.0884 1.414 1.3923 1.0914 1.0877 1.3631 1.0754 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 12 12 16 13 13 26 16 9 9 10 9 9 9 12 12 19 2 2 7 7 7 13 7 7 14 3 3 4 5 5 10 11 11 15 13 13 14 1 1 4 1 1 18 6 6 17 1 4 4 4 5 5 5 6 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 17 16 25 25 26 27 27 18 10 11 11 12 19 20 19 20 20 7 8 8 13 21 21 14 22 22 4 8 8 10 15 15 15 23 23 14 24 24 4 6 6 18 28 28 17 29 29 89.5674 124.1249 118.7342 116.9866 116.8329 116.8002 112.47 111.3531 118.3495 120.3817 121.2605 116.2831 108.4058 111.6322 108.7171 107.4196 103.6083 122.5729 121.2686 116.1164 119.1467 120.239 120.614 119.1816 120.871 119.9419 123.8288 122.3245 113.8453 119.8706 120.1129 119.8922 120.8573 119.4947 119.6481 119.6545 120.2409 120.1028 118.1816 112.7116 129.0957 110.1198 121.3717 128.5084 116.2349 116.671 127.091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 16 16 16 16 25 25 12 12 25 25 26 26 27 27 18 18 16 16 10 10 11 11 9 9 11 11 9 9 10 10 12 12 19 19 20 20 9 9 19 19 20 20 7 7 21 21 7 7 22 22 5 5 10 10 11 11 23 23 1 1 28 28 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 16 16 17 17 12 12 12 12 16 16 16 16 13 13 13 13 16 16 18 18 9 9 9 9 10 10 10 10 11 11 11 11 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 4 6 18 28 3 8 3 8 1 6 1 6 10 15 10 15 1 4 17 29 2 8 2 8 13 21 13 21 14 22 14 22 2 7 2 7 2 7 3 4 3 4 3 4 5 15 5 15 15 23 15 23 14 24 14 24 13 24 13 24 6 29 6 29 -178.6902 0.2075 -0.8093 179.0499 9.8752 -169.7027 -165.4669 14.9553 -150.7183 30.592 24.6984 -153.9913 -23.5294 160.5278 -160.8698 23.1873 0.4404 179.1884 -1.1318 179.4592 50.2529 -127.4137 -128.7138 53.6197 -179.9554 -0.1511 -0.9983 178.806 179.4037 0.2511 0.4676 -178.685 42.6041 -139.6965 -80.184 97.5154 166.3175 -15.9831 133.3328 -47.0822 -104.0419 75.5431 7.4683 -172.9467 -175.0657 0.8861 5.1307 -178.9174 0.1838 -179.8206 179.3444 -0.66 175.6845 -3.813 -0.2574 -179.7549 -0.2823 179.2159 179.7221 -0.7797 1.2712 -179.3908 -178.5752 0.7628 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 151 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 46163 LenC2= 7509 LenP2D= 24219. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 7.50D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00018 0.00086 0.00475 0.00683 0.01111 0.01507 0.01540 0.01726 0.01778 0.01898 0.01944 0.01987 0.02019 0.02052 0.02102 0.02120 0.02132 0.02157 0.02308 0.02716 0.03166 0.03208 0.03905 0.04045 0.04439 0.06003 0.11521 0.14861 0.15406 0.15762 0.15948 0.16000 0.16003 0.16008 0.16024 0.16195 0.16537 0.21729 0.21997 0.22576 0.22817 0.23516 0.23615 0.23966 0.24555 0.24989 0.25147 0.25181 0.25576 0.28167 0.28770 0.29421 0.31442 0.31614 0.31983 0.32475 0.34662 0.34912 0.35036 0.35066 0.35153 0.36638 0.39891 0.40980 0.41290 0.41795 0.42651 0.43236 0.44244 0.45053 0.45687 0.46014 0.46235 0.47528 0.48603 0.51000 0.53025 0.59520 0.76674 0.88580 1.01340 RFO step: Lambda=-2.16103710D-08. 1 2 3 0.00101886 0.00000290 0.00000000 0.00000074 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3.54312 3.39790 2.41407 2.37557 2.64649 2.62811 1.97479 2.63050 1.91976 1.91944 2.49051 2.64728 2.82152 2.67883 2.69025 2.89443 2.92632 2.09358 2.09218 2.68312 2.07106 2.66580 2.06610 2.70030 2.66184 2.06991 2.07290 2.61379 2.05470 2.06083 1.50769 2.21872 1.98162 2.08283 2.10852 2.11196 2.06270 1.95146 2.05263 2.13350 2.09706 2.12595 1.89494 1.90031 1.84704 1.84668 1.82696 2.09571 2.12146 2.06601 2.11028 2.06046 2.11245 2.07651 2.11829 2.08839 2.19419 2.07850 2.01049 2.10968 2.10727 2.06624 2.11318 2.09002 2.07998 2.10310 2.08747 2.09262 2.04419 1.98909 2.24990 1.93764 2.09619 2.24935 2.03889 2.06687 2.17742 -3.13869 0.00103 -0.00153 3.13953 0.00863 -3.12897 -3.12714 0.01845 -3.10477 0.03902 0.03070 -3.10870 -0.00072 3.14069 -3.14079 0.00062 -0.00023 3.13923 -0.00107 -3.14115 0.00040 -3.13835 3.14141 0.00265 3.14129 -0.00046 0.00028 -3.14148 -3.14108 0.00048 -0.00009 3.14147 0.02337 -3.12111 -2.12615 1.01255 2.17756 -0.96692 3.11328 -0.03202 -0.99822 2.13966 0.93438 -2.21092 3.14127 -0.00014 -0.00016 -3.14156 -0.00023 3.14141 3.14139 -0.00015 -3.14159 0.00001 -0.00018 3.14142 0.00037 -3.14123 -3.14127 0.00032 0.00186 -3.14135 -3.13913 0.00084 0.00004 -0.00001 -0.00003 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00008 -0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00003 0.00001 0.00007 0.00001 0.00006 -0.00008 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00003 0.00002 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00003 -0.00005 0.00002 -0.00003 -0.00028 0.00017 0.00007 -0.00001 0.00010 0.00002 0.00003 -0.00005 -0.00002 0.00004 -0.00002 -0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00000 -0.00003 0.00003 0.00008 -0.00011 -0.00001 0.00002 -0.00001 0.00014 0.00009 -0.00015 -0.00016 0.00044 0.00081 0.00126 0.00164 0.00255 0.00261 0.00169 0.00175 0.00005 0.00003 -0.00037 -0.00040 0.00000 -0.00005 -0.00013 0.00000 -0.00031 -0.00002 -0.00039 -0.00009 -0.00003 -0.00005 0.00004 0.00003 0.00006 -0.00002 -0.00002 -0.00010 0.00257 0.00226 0.00276 0.00245 0.00269 0.00239 -0.00296 -0.00332 -0.00331 -0.00366 -0.00318 -0.00353 -0.00004 -0.00001 -0.00002 0.00000 -0.00004 0.00001 0.00004 0.00010 -0.00002 -0.00003 -0.00005 -0.00006 0.00008 0.00009 0.00002 0.00003 0.00020 0.00006 0.00021 0.00006 0.00011 -0.00002 -0.00002 0.00001 -0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00005 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00011 -0.00002 -0.00009 0.00000 0.00001 -0.00001 0.00000 0.00004 -0.00004 0.00001 0.00000 0.00008 -0.00011 0.00001 -0.00001 0.00002 0.00004 0.00000 -0.00003 0.00000 0.00002 -0.00001 0.00000 -0.00003 0.00003 0.00002 -0.00004 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00012 -0.00001 0.00013 0.00002 0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00005 -0.00013 0.00016 0.00007 -0.00011 -0.00009 -0.00013 -0.00012 -0.00104 -0.00083 -0.00101 -0.00080 -0.00024 -0.00014 -0.00009 0.00002 0.00006 -0.00014 0.00007 0.00001 -0.00011 -0.00028 -0.00005 -0.00022 0.00002 0.00005 -0.00005 -0.00001 0.00002 -0.00005 0.00009 0.00002 -0.00044 -0.00026 -0.00053 -0.00036 -0.00054 -0.00037 0.00041 0.00040 0.00054 0.00052 0.00056 0.00055 0.00009 -0.00001 0.00006 -0.00005 -0.00008 -0.00005 -0.00001 0.00002 -0.00008 -0.00010 0.00002 0.00000 0.00002 0.00005 -0.00001 0.00002 -0.00017 -0.00011 -0.00007 -0.00001 0.00018 -0.00005 -0.00004 0.00003 -0.00003 -0.00003 0.00002 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00001 -0.00005 0.00002 0.00012 0.00000 0.00005 -0.00006 0.00003 -0.00001 -0.00003 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00005 0.00008 0.00000 -0.00008 0.00002 0.00001 -0.00002 0.00000 0.00007 -0.00009 0.00003 -0.00003 -0.00020 0.00007 0.00008 -0.00002 0.00012 0.00006 0.00003 -0.00008 -0.00002 0.00005 -0.00003 -0.00001 -0.00005 0.00006 0.00003 -0.00005 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00002 -0.00009 -0.00001 0.00010 0.00005 0.00009 -0.00014 0.00000 0.00003 -0.00004 0.00018 -0.00004 0.00001 -0.00008 0.00033 0.00072 0.00112 0.00152 0.00151 0.00178 0.00068 0.00094 -0.00019 -0.00011 -0.00046 -0.00038 0.00007 -0.00019 -0.00006 0.00001 -0.00043 -0.00030 -0.00044 -0.00031 -0.00002 0.00000 -0.00001 0.00002 0.00009 -0.00008 0.00008 -0.00009 0.00213 0.00200 0.00223 0.00210 0.00215 0.00202 -0.00255 -0.00292 -0.00278 -0.00314 -0.00261 -0.00298 0.00006 -0.00002 0.00003 -0.00004 -0.00013 -0.00004 0.00004 0.00012 -0.00010 -0.00013 -0.00003 -0.00006 0.00010 0.00013 0.00002 0.00005 0.00003 -0.00005 0.00013 0.00005 3.54331 3.39785 2.41403 2.37560 2.64646 2.62808 1.97481 2.63050 1.91976 1.91944 2.49048 2.64724 2.82150 2.67879 2.69027 2.89455 2.92632 2.09363 2.09212 2.68315 2.07106 2.66578 2.06609 2.70028 2.66185 2.06990 2.07290 2.61380 2.05469 2.06083 1.50764 2.21880 1.98162 2.08275 2.10854 2.11197 2.06267 1.95146 2.05269 2.13341 2.09709 2.12592 1.89474 1.90038 1.84712 1.84666 1.82709 2.09576 2.12149 2.06593 2.11026 2.06051 2.11241 2.07650 2.11823 2.08845 2.19422 2.07845 2.01051 2.10966 2.10729 2.06624 2.11317 2.09005 2.07996 2.10311 2.08747 2.09260 2.04410 1.98909 2.25000 1.93769 2.09628 2.24921 2.03889 2.06691 2.17738 -3.13851 0.00098 -0.00152 3.13944 0.00896 -3.12824 -3.12602 0.01997 -3.10326 0.04079 0.03137 -3.10776 -0.00091 3.14057 -3.14124 0.00024 -0.00016 3.13904 -0.00113 -3.14114 -0.00003 -3.13865 3.14097 0.00235 3.14128 -0.00046 0.00027 -3.14147 -3.14099 0.00040 -0.00001 3.14138 0.02550 -3.11911 -2.12393 1.01465 2.17971 -0.96490 3.11073 -0.03494 -1.00100 2.13651 0.93177 -2.21390 3.14132 -0.00016 -0.00012 3.14158 -0.00036 3.14136 3.14143 -0.00003 3.14150 -0.00012 -0.00021 3.14136 0.00047 -3.14110 -3.14125 0.00037 0.00189 -3.14140 -3.13900 0.00089 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000010 0.007560 0.001019 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.054512e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 8 10 10 11 11 13 14 14 15 17 17 18 16 17 9 12 12 16 25 13 26 27 16 18 9 10 11 9 12 19 20 13 21 14 22 15 15 23 24 18 28 29 1.8749 1.7981 1.2775 1.2571 1.4005 1.3907 1.045 1.392 1.0159 1.0157 1.3179 1.4009 1.4931 1.4176 1.4236 1.5317 1.5485 1.1079 1.1071 1.4198 1.096 1.4107 1.0933 1.4289 1.4086 1.0953 1.0969 1.3832 1.0873 1.0905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 12 12 16 13 13 26 16 9 9 10 9 9 9 12 12 19 2 2 7 7 7 13 7 7 14 3 3 4 5 5 10 11 11 15 13 13 14 1 1 4 1 1 18 6 6 17 1 4 4 4 5 5 5 6 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 17 16 25 25 26 27 27 18 10 11 11 12 19 20 19 20 20 7 8 8 13 21 21 14 22 22 4 8 8 10 15 15 15 23 23 14 24 24 4 6 6 18 28 28 17 29 29 86.3843 127.1234 113.5383 119.3375 120.8095 121.0067 118.1838 111.8103 117.6068 122.2406 120.1526 121.8078 108.5718 108.8798 105.8276 105.8068 104.6773 120.0753 121.5508 118.3737 120.9101 118.0556 121.0343 118.9753 121.3689 119.6558 125.718 119.0892 115.1923 120.8755 120.7378 118.3867 121.0765 119.7496 119.1739 120.4987 119.6032 119.8981 117.1237 113.9667 128.9095 111.0187 120.103 128.8783 116.8199 118.4231 124.7569 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 16 16 16 16 25 25 12 12 25 25 26 26 27 27 18 18 16 16 10 10 11 11 9 9 11 11 9 9 10 10 12 12 19 19 20 20 9 9 19 19 20 20 7 7 21 21 7 7 22 22 5 5 10 10 11 11 23 23 1 1 28 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 16 16 17 17 12 12 12 12 16 16 16 16 13 13 13 13 16 16 18 18 9 9 9 9 10 10 10 10 11 11 11 11 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 4 6 18 28 3 8 3 8 1 6 1 6 10 15 10 15 1 4 17 29 2 8 2 8 13 21 13 21 14 22 14 22 2 7 2 7 2 7 3 4 3 4 3 4 5 15 5 15 15 23 15 23 14 24 14 24 13 24 13 24 6 29 6 -179.8339 0.0589 -0.0877 179.8816 0.4946 -179.2765 -179.1718 1.057 -177.8905 2.2354 1.7588 -178.1153 -0.0411 179.9481 -179.9537 0.0354 -0.0129 179.8645 -0.0611 -179.9745 0.0231 -179.8142 179.9893 0.1521 179.9829 -0.0266 0.0159 -179.9936 -179.9706 0.0275 -0.0052 179.9929 1.339 -178.8263 -121.8197 58.015 124.765 -55.4004 178.378 -1.8346 -57.194 122.5934 53.5361 -126.6765 179.9813 -0.0081 -0.0089 180.0017 -0.0133 179.9893 179.9886 -0.0088 180.0003 0.0008 -0.0103 179.9902 0.0212 -179.9793 -179.9813 0.0181 0.1067 -179.986 -179.8592 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.21229999999986 AuxInfo=1/0/N:14,11,15,18,17,10,8,7,13,9,12,16,5,6,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1,17.1/rA:29SO1O1NNN2C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s2s7s8;s7;s7;s3s4s8;s5s10;s11;s13s14;s1s4s6;s1;s6s17;s8;s8;s10;s11;s14;s15;s4;s5;s5;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.577641 0.000000 4.541387 4.090888 0.000000 2.750950 2.742033 2.320215 0.000000 9.879845 5.313677 8.251520 7.839673 0.000000 2.612379 5.184289 3.023017 2.452392 10.254820 0.000000 6.692684 2.380763 4.603174 4.415597 3.710966 6.753987 0.000000 5.177363 2.380755 2.392592 2.466468 6.008298 4.512036 2.553871 0.000000 5.289296 1.213581 3.579204 2.962645 4.926956 5.353636 1.496556 1.512987 0.000000 7.544002 2.976689 5.886829 5.413028 2.443781 7.825231 1.396074 3.656052 2.484534 0.000000 7.346889 3.494746 4.638690 5.050109 4.219710 7.182460 1.399288 3.097704 2.513148 2.436083 0.000000 4.054149 2.963805 1.205155 1.422192 7.411034 3.084734 3.814923 1.520620 2.576611 4.996947 4.176555 0.000000 8.878592 4.338158 6.978443 6.743669 1.411508 9.129212 2.421500 4.839741 3.783374 1.412169 2.810326 6.207232 0.000000 8.698800 4.695465 5.959017 6.445781 3.715276 8.575955 2.414543 4.426983 3.791885 2.806730 1.400401 5.561166 2.426147 0.000000 9.390843 5.043865 7.005295 7.182642 2.448386 9.458109 2.796908 5.151638 4.293371 2.446237 2.428936 6.440836 1.414039 1.392304 0.000000 1.801473 3.995925 2.886127 1.395608 9.203707 1.320149 5.779128 3.792445 4.339348 6.781450 6.336221 2.489441 8.112445 7.733718 8.526288 0.000000 1.740788 6.142622 5.087422 3.849035 11.453095 2.356789 8.123758 6.283766 6.698457 9.069083 8.663185 4.945242 10.405251 10.041829 10.840716 2.495656 0.000000 2.553559 6.245213 4.344517 3.622267 11.456475 1.412302 7.990584 5.863881 6.572856 9.030638 8.431857 4.434290 10.351337 9.823650 10.703859 2.257241 1.363055 0.000000 5.533399 2.837690 3.007859 2.854193 6.103720 4.725743 3.110391 1.117035 2.145728 3.901372 3.849714 2.156430 5.103134 5.058298 5.589928 4.105993 6.564960 6.085518 0.000000 6.088590 3.282300 2.503556 3.388862 5.997337 5.158665 2.622188 1.117004 2.186976 3.812920 2.687552 2.139382 4.754432 3.908595 4.791649 4.613825 7.082576 6.539209 1.755735 0.000000 7.328198 2.813895 6.204986 5.357351 2.686656 7.783391 2.159849 3.894580 2.681534 1.088639 3.419955 5.180743 2.178335 3.895266 3.437019 6.689240 8.893122 8.935118 3.930174 4.299831 0.000000 6.973744 3.731521 3.911713 4.698164 5.308068 6.604627 2.169242 2.924104 2.738014 3.423520 1.088423 3.685889 3.898675 2.160403 3.411193 5.875143 8.154057 7.839693 3.848898 2.361097 4.319810 0.000000 9.333461 5.602548 6.328343 7.106648 4.596770 9.083357 3.402967 5.123667 4.668611 3.898060 2.158033 6.119814 3.415692 1.091354 2.152410 8.328289 10.592650 10.318379 5.818943 4.450209 4.986555 2.481011 0.000000 10.455959 6.113742 8.006148 8.263826 2.685712 10.521693 3.884514 6.206231 5.380999 3.433374 3.412857 7.493589 2.175239 2.154193 1.087654 9.602299 11.908234 11.769167 6.619432 5.778553 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74105 1.22735 0.97754 1.00772 1.09246 0.82813 1.79286 1.80139 1.80274 0.21084 0.20956 0.20982 0.63937 0.74786 0.75943 0.32632 0.63004 0.71505 1.13243 0.85924 0.97017 0.85333 1.26919 1.10062 1.04176 0.38517 0.24043 0.34925 1.13246 0.85920 0.97810 0.82913 1.27004 1.10859 1.02856 0.37540 0.21514 0.34923 1.15915 0.83113 0.82419 0.72770 0.95785 1.00155 1.16254 0.10191 0.15190 0.45286 1.15916 0.83121 0.82550 0.78091 0.96686 0.98925 1.17085 0.18478 0.23248 0.50464 1.15977 0.83035 0.88963 0.73691 0.90876 1.04837 0.96315 -0.05835 0.23357 0.27908 1.17432 0.81385 0.75687 0.40852 0.90142 0.91042 0.81542 -0.14325 -0.17122 0.13129 1.17418 0.81407 0.72392 0.70855 0.88325 0.93035 0.90806 0.11660 0.19864 0.20469 1.17456 0.81371 0.79355 0.36842 0.93037 0.84397 0.71770 0.06173 0.05787 0.14417 1.17427 0.81402 0.74392 0.55806 0.90644 0.90962 0.83614 0.12335 0.23771 0.25888 1.17431 0.81406 0.74700 0.54797 0.93025 0.89198 0.82124 0.14359 0.15422 0.21523 1.17450 0.81409 0.79120 0.23457 0.88823 0.85114 0.76396 0.06347 0.07033 0.14017 1.17443 0.81405 0.77005 0.31253 0.89449 0.86979 0.79820 -0.11043 -0.05088 0.09783 1.17439 0.81410 0.75724 0.50418 0.92216 0.90494 0.79076 -0.03526 0.14628 0.21788 1.17431 0.81412 0.74818 0.53626 0.93984 0.88157 0.82214 0.17229 0.09441 0.21771 1.17439 0.81427 0.77353 0.42623 0.87265 0.85509 0.84102 -0.03805 0.22332 0.20428 1.17434 0.81422 0.76172 0.56944 0.87770 0.89415 0.88066 0.12504 0.15087 0.25684 1.17443 0.81425 0.77265 0.40172 0.87366 0.88806 0.83297 0.09287 0.14604 0.18648 0.49410 0.22987 0.50041 0.21406 0.51589 0.22934 0.51744 0.22927 0.51753 0.24872 0.51792 0.24716 0.46729 0.16439 0.50371 0.20177 0.50415 0.20297 0.50933 0.21097 0.51207 0.22474 -5.2072 3.2135 0.0050 6.1189 -77.0134 -112.7542 -113.3718 2.6545 1.4456 -4.6236 24.0331 -11.7077 -12.3253 2.6545 1.4456 -4.6236 -163.4093 -3.0867 -0.4546 -85.7650 73.8635 61.0410 -18.1187 -11.7852 2.8789 16.2704 -7068.6625 -939.9732 -379.7190 -303.4299 -165.4464 -143.8833 -73.7260 -190.3452 -28.7213 -1543.6738 -1762.7269 -212.2391 -21.9268 -32.5139 -12.7572 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 0 250.21229999999986 AuxInfo=1/0/N:14,11,15,18,17,10,8,7,13,9,12,16,5,6,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1,17.1/rA:29SO1O1NNN2C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s2s7s8;s7;s7;s3s4s8;s5s10;s11;s13s14;s1s4s6;s1;s6s17;s8;s8;s10;s11;s14;s15;s4;s5;s5;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.331124 0.000000 4.825356 4.275296 0.000000 2.797709 2.654501 2.365832 0.000000 9.166919 5.068732 8.711249 7.678904 0.000000 2.694401 5.063600 2.987643 2.444073 10.116038 0.000000 6.652708 2.402693 5.020412 4.442967 3.742464 6.842653 0.000000 5.224135 2.454711 2.423036 2.491085 6.305811 4.584473 2.597857 0.000000 5.228575 1.277472 3.816124 2.952444 4.934959 5.366088 1.493082 1.531667 0.000000 7.088581 2.794246 6.272408 5.302066 2.445837 7.746043 1.417578 3.880997 2.490071 0.000000 7.764476 3.701644 5.251667 5.291289 4.254051 7.549039 1.423617 2.983882 2.554185 2.462439 0.000000 4.160374 3.024987 1.257098 1.400463 7.626173 3.065377 4.032651 1.548541 2.691515 5.180701 4.532176 0.000000 8.498386 4.214084 7.487819 6.694155 1.391999 9.135794 2.468470 5.065848 3.810133 1.419845 2.862060 6.468159 0.000000 9.055508 4.844508 6.638555 6.668447 3.736498 8.954078 2.441815 4.394526 3.829534 2.819068 1.410683 5.942836 2.463539 0.000000 9.383792 5.054894 7.627721 7.270632 2.452102 9.662501 2.827686 5.255703 4.319856 2.446826 2.454691 6.774283 1.428939 1.408583 0.000000 1.874940 3.844570 2.975032 1.390735 8.913289 1.317920 5.813465 3.834651 4.320390 6.592452 6.681111 2.499283 8.001643 8.059115 8.639464 0.000000 1.798091 5.943774 5.253668 3.864418 10.897110 2.371513 8.150026 6.342641 6.673319 8.735509 9.129048 4.997707 10.154442 10.481000 10.944787 2.514621 0.000000 2.632553 6.077007 4.377582 3.610000 11.140573 1.400879 8.052331 5.920542 6.560470 8.840822 8.853347 4.431481 10.252071 10.248479 10.879969 2.251947 1.383160 0.000000 5.906682 3.164044 2.671123 3.191268 6.504076 5.068057 2.845399 1.107875 2.157381 4.174171 2.895452 2.135697 5.215852 4.239865 5.223972 4.450904 6.933939 6.422309 0.000000 5.926197 3.182499 2.647359 3.215196 6.496271 5.100389 2.831523 1.107136 2.160833 4.168452 2.861890 2.134887 5.203310 4.207319 5.200389 4.477392 6.960772 6.453568 1.753482 0.000000 6.463683 2.414942 6.429213 5.066614 2.711285 7.476847 2.161495 4.173471 2.648955 1.095958 3.441584 5.239541 2.195808 3.914579 3.452730 6.240779 8.186277 8.450171 4.605780 4.610291 0.000000 7.767616 4.075533 4.600559 5.107399 5.347241 7.172905 2.200569 2.630771 2.808645 3.460996 1.093332 4.107768 3.955280 2.170638 3.438939 6.464494 8.968686 8.532333 2.365013 2.318330 4.350995 0.000000 9.937744 5.822197 7.094999 7.431567 4.614381 9.616299 3.437171 5.033777 4.722200 3.914371 2.173313 6.558837 3.450005 1.095347 2.165200 8.816337 11.284659 10.952083 4.750531 4.712205 5.009926 2.495173 0.000000 10.458514 6.127588 8.674343 8.367522 2.693234 10.757062 3.924601 6.325032 5.416761 3.442831 3.444319 7.853048 2.189462 2.174335 1.096934 9.736172 12.033954 11.976902 6.246079 6.221064 4.366980 4.336798 2.489306 0.000000 2.860021 1.735063 3.228960 1.045015 6.803770 3.347360 3.846522 2.516379 2.384511 4.500210 4.905959 2.054821 5.916104 6.213013 6.640505 2.109582 4.306074 4.345606 3.290590 3.319297 4.136248 4.939227 7.079072 7.731691 0.000000 8.759340 4.908467 8.850631 7.562450 1.015895 9.962405 4.073334 6.505018 5.034823 2.663535 4.855439 7.695783 2.101973 4.560803 3.375905 8.709298 10.528348 10.891988 6.796278 6.794629 2.497823 5.937021 5.509708 3.706210 6.615927 0.000000 10.182274 6.061439 9.581074 8.651486 1.015725 11.093090 4.567682 7.161606 5.851425 3.369695 4.853980 8.534001 2.103819 4.069382 2.669642 9.904227 11.910105 12.137688 7.297004 7.285817 3.723874 5.929739 4.774153 2.477891 7.795786 1.743115 0.000000 2.525174 6.835512 6.334984 4.910140 11.685506 3.416627 9.108244 7.398050 7.648478 9.607789 10.138210 6.077871 11.020233 11.472306 11.875532 3.585809 1.087300 2.232323 7.994726 8.021237 8.986072 10.017218 12.302569 12.957262 5.265491 11.250971 12.701174 0.000000 3.694466 7.095605 4.901664 4.549221 12.164323 2.146175 8.978043 6.721002 7.494688 9.833325 9.692472 5.187649 11.235888 11.098727 11.801711 3.251191 2.195969 1.090543 7.153193 7.186905 9.487276 9.287109 11.746259 12.897222 5.360573 11.944146 13.154807 2.687795 0.000000 1.0056711 0.1424681 0.1248903 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= 197 197 197 197 197 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 46163 LenC2= 7485 LenP2D= 24069. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.71D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 199 199 199 199 199 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1175.14957358037 -1174.76341122254 0.386162357827 -1175.37482623270 -0.611415010163 -1175.46995793721 -0.095131704511 -1175.53235611636 -0.062398179142 -1175.54870316529 -0.016347048931 -1175.55029512997 -0.001591964678 -1175.55038079183 -0.000085661865 -1175.55040892949 -0.000028137656 -1175.55041134906 -0.000002419569 -1175.55044907470 -0.000037725647 -1175.55044820749 0.000000867215 -1175.55044940370 -0.000001196217 -1175.55044944483 -0.000000041126 -1175.55044948778 -0.000000042954 -1175.55044948982 -0.000000002039 -1175.55044948997 -0.000000000151 -1175.55044949001 -0.000000000031 -1175.55044949002 -0.000000000018 -1175.55044949 19 1.171743907256e+03 -5.339487695096e+03 1.702510638755e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 939524096 MDV= 693937579 LenX= 693937579 LenY= 693893038 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.04866792e+00 1.26429079e+00 1.95000944e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.018386437 0.032382262 0.019988936 0.030742398 0.072576700 0.019854029 0.025885661 -0.068757802 0.009313965 0.001346503 0.003805414 -0.003908072 0.006952689 -0.003200607 0.009607599 0.004560197 -0.006319798 -0.002750609 0.012995255 0.005456359 -0.002183987 -0.009337751 -0.018991371 -0.012855312 -0.032827532 -0.058824420 -0.018528050 -0.006394086 0.003925706 0.002239275 0.002546668 -0.012078066 0.001466478 -0.012426558 0.066631657 -0.005029031 -0.011242282 0.010157165 -0.011078167 0.000165646 -0.009761563 0.006781317 -0.003905518 0.002500847 -0.000893881 0.002435819 -0.006503770 -0.004428140 0.012945609 0.001713787 0.002750874 -0.008251256 -0.023098452 -0.016055763 0.000762005 0.003050550 0.004849122 0.004865728 0.008373073 0.002846079 0.001481210 0.004020008 -0.002259550 0.003327845 -0.003083498 0.000849459 -0.000943163 -0.002093171 0.001622001 -0.005874438 -0.000510436 0.000152679 -0.003288837 -0.010913254 -0.001137382 0.004576811 0.008807819 -0.006296833 -0.011187426 -0.004184457 0.001152648 0.005867801 0.004068554 0.003186981 0.002607440 0.000850766 0.000743333 0.072576700 0.017612618 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1175.57504736163 -1175.57514658111 -0.000099219481 -1175.57514699457 -0.000000413460 -1175.57518975736 -0.000042762787 -1175.57518643346 0.000003323899 -1175.57519032658 -0.000003893115 -1175.57519031426 0.000000012313 -1175.57519037731 -0.000000063049 -1175.57519037992 -0.000000002608 -1175.57519037997 -0.000000000051 -1175.57519037999 -0.000000000015 -1175.57519038002 -0.000000000039 -1175.57519038 12 1.170871829940e+03 -5.310151036050e+03 1.688474999740e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 939524096 MDV= 693937579 LenX= 693937579 LenY= 693893038 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.115984 -18.785449 -18.739625 -14.041439 -14.027669 -13.999556 -10.019540 -10.014276 -9.996560 -9.975214 -9.938064 -9.932905 -9.932584 -9.929171 -9.927994 -9.927662 -9.923422 -9.921431 -7.717237 -5.738911 -5.734975 -5.728629 -0.980116 -0.955564 -0.897765 -0.862370 -0.846362 -0.788437 -0.728275 -0.727307 -0.702019 -0.684021 -0.663885 -0.606025 -0.579902 -0.570032 -0.548396 -0.531425 -0.498819 -0.491446 -0.480893 -0.461328 -0.453033 -0.437553 -0.431975 -0.427931 -0.412170 -0.402908 -0.396871 -0.386520 -0.375835 -0.367877 -0.364220 -0.349238 -0.348333 -0.344649 -0.326121 -0.324961 -0.322875 -0.294203 -0.269454 -0.248804 -0.245423 -0.239534 -0.229523 -0.198825 -0.196947 -0.192781 -0.117327 -0.064971 -0.045806 -0.020312 -0.016614 -0.014698 0.032798 0.038899 0.041484 0.076376 0.084933 0.088198 0.092930 0.107965 0.122580 0.125011 0.139685 0.146313 0.151204 0.160086 0.164899 0.172386 0.174065 0.178189 0.193566 0.206292 0.218460 0.230407 0.247015 0.251026 0.259470 0.260874 0.267861 0.279355 0.279720 0.288568 0.300630 0.302137 0.309523 0.310181 0.314723 0.322826 0.332539 0.344886 0.348628 0.353745 0.361984 0.362666 0.364014 0.376389 0.381957 0.382361 0.399399 0.402109 0.405884 0.408806 0.419408 0.426341 0.428232 0.441150 0.442997 0.458438 0.462085 0.479280 0.507123 0.520817 0.522979 0.530548 0.545811 0.562056 0.570886 0.584388 0.599614 0.607167 0.607839 0.625794 0.630951 0.636253 0.640579 0.661664 0.670367 0.716223 0.730989 0.752990 0.754028 0.771405 0.790506 0.792076 0.808625 0.832557 0.839929 0.877944 0.891275 0.893423 0.908163 0.918436 0.951502 0.960742 0.972652 0.981257 1.028885 1.042388 1.070213 1.077103 1.084080 1.104862 1.126582 1.143364 1.164334 1.181965 1.268208 1.274782 1.321177 1.354040 1.388442 1.430691 1.462618 1.479212 1.642139 1.703569 5.088723 5.112985 5.193746 7.401330 22.279338 22.385621 22.430452 22.468845 22.495454 22.533672 22.601688 22.624433 22.631480 22.659537 22.694968 22.759891 31.473635 31.485471 31.515937 41.514600 41.558455 191.655343 121.095998 29.116978 29.116932 22.043780 22.046952 22.046099 15.955961 15.957664 15.956791 15.957334 15.953708 15.953653 15.956381 15.955513 15.954803 15.955722 15.954517 15.953556 18.392412 17.455027 17.459836 17.470821 2.570379 2.482794 2.006085 1.844201 2.070413 1.585210 1.620231 2.156721 1.605571 1.710486 1.827042 1.659126 1.728565 1.560808 1.580080 1.589691 1.435094 1.539025 1.499778 1.492623 1.469720 1.034733 1.682198 1.405900 1.606062 1.569048 1.294209 1.281362 1.978233 1.123140 1.642207 1.526615 2.209525 1.460742 1.500502 1.493922 1.864268 1.305145 1.717746 1.301163 1.754049 2.385068 2.005936 2.382540 1.491863 1.675660 1.774286 1.917688 1.496722 2.086885 1.737661 1.890203 2.028966 2.367160 1.298371 1.318085 1.230332 1.187358 1.772107 1.597107 1.333879 1.583975 1.621068 1.395871 1.590062 1.903188 1.645626 1.541020 1.586709 1.689610 1.473349 1.284415 1.326537 1.610308 1.298247 1.573062 1.558015 1.330854 1.461963 1.330774 1.288309 1.517933 2.075652 1.314484 1.296224 1.477981 1.710059 1.539331 1.388018 1.928093 1.782794 1.605000 2.291986 1.512737 2.167409 1.417344 2.000463 1.545831 2.373663 1.902913 2.427621 2.404133 2.320255 1.673586 2.329071 1.565648 2.248826 2.783221 2.911927 1.563846 1.995855 3.163527 1.884533 2.472134 2.936286 2.116887 2.455210 2.544514 2.843202 2.479991 2.731263 2.564340 2.550286 2.088304 2.076729 2.374942 2.374609 2.397396 2.344402 2.395556 2.635422 2.646382 2.624402 2.610713 2.693710 2.564927 2.616314 2.941132 3.091637 2.823372 2.902567 2.867281 2.860050 3.008397 2.982218 2.841537 2.871259 2.964698 2.574250 2.842906 2.914505 2.957007 2.658759 2.840605 2.545309 2.816262 2.804861 2.950276 2.870749 3.494822 3.375524 3.522516 3.131923 3.342115 5.164267 5.165090 13.839482 13.889819 13.874716 29.766590 57.412270 57.398101 57.402123 57.408527 57.409209 57.405679 57.402620 57.395648 57.393016 57.386984 57.397539 57.380368 80.071147 80.073676 80.070082 105.844472 105.844514 495.231206 1.170871829940D+03 PT5753.200S 2018-04-10T11:29:56.000+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 S O O N N N C C C C C C C C C C C C H H H H H H H H H H H 0.280484 -0.201599 -0.145844 -0.370785 -0.645633 0.008757 0.402374 -0.662320 0.093962 -0.562404 -0.439835 0.208334 0.429938 -0.196689 -0.400814 -0.146744 -0.504979 -0.183114 0.276030 0.285527 0.254771 0.253297 0.233748 0.234918 0.368325 0.294527 0.292881 0.279700 0.263187 0.00000 -13.99956 -10.01954 -10.01428 -9.99656 -9.97521 -9.93806 -9.93291 -9.93258 -9.92917 -9.92799 -9.92766 -9.92342 -9.92143 -7.71724 -5.73891 -5.73497 -5.72863 -0.98012 -0.95556 -0.89776 -0.86237 -0.84636 -0.78844 -0.72828 -0.72731 -0.70202 -0.68402 -0.66388 -0.60603 -0.57990 -0.57003 -0.54840 -0.53143 -0.49882 -0.49145 -0.48089 -0.46133 -0.45303 -0.43755 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0.96074 0.97265 0.98126 1.02889 1.04239 1.07021 1.07710 1.08408 1.10486 1.12658 1.14336 1.16433 1.18197 1.26821 1.27478 1.32118 1.35404 1.38844 1.43069 1.46262 1.47921 1.64214 1.70357 5.08872 5.11299 5.19375 7.40133 22.27934 22.38562 22.43045 22.46885 22.49545 22.53367 22.60169 22.62443 22.63148 22.65954 22.69497 22.75989 31.47364 31.48547 31.51594 41.51460 41.55845 191.65534 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 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151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74108 1.22729 0.97838 1.00719 1.09336 0.84763 1.79237 1.79584 1.80663 0.21118 0.21074 0.20975 0.62868 0.67184 0.80147 0.37056 0.51928 0.86878 1.13250 0.85921 0.96769 0.88800 1.27441 1.11164 0.99129 0.40808 0.27195 0.38200 1.13254 0.85913 0.97901 0.85703 1.26102 1.10110 1.00822 0.36423 0.26499 0.36444 1.15915 0.83109 0.82806 0.72505 0.97925 1.01204 1.13519 0.11761 0.11327 0.45860 1.15902 0.83142 0.81044 0.75722 0.97334 0.96072 1.22409 0.21312 0.20660 0.56127 1.15976 0.83035 0.89081 0.72721 0.91002 1.12026 0.89662 -0.08135 0.23658 0.28595 1.17436 0.81388 0.75364 0.45312 0.89046 0.92641 0.79222 -0.12319 -0.25893 0.23173 1.17419 0.81407 0.72100 0.70769 0.87093 0.90173 0.93971 0.12624 0.17917 0.22331 1.17467 0.81367 0.79231 0.37306 0.93318 0.86340 0.64661 0.01236 0.05136 0.16863 1.17430 0.81403 0.74353 0.58538 0.90631 0.94175 0.78526 0.10739 0.24541 0.23663 1.17434 0.81405 0.74736 0.57420 0.92276 0.92445 0.77585 0.04243 0.14100 0.25653 1.17454 0.81404 0.78619 0.26596 0.89174 0.83811 0.74480 0.08915 0.06797 0.16311 1.17443 0.81407 0.76855 0.30959 0.92067 0.86402 0.77497 -0.18867 -0.12417 0.18352 1.17441 0.81410 0.75526 0.52738 0.92244 0.93365 0.75031 0.01051 0.08885 0.23742 1.17435 0.81412 0.74962 0.54895 0.93085 0.90167 0.78695 0.16419 0.07796 0.25572 1.17449 0.81423 0.77411 0.43955 0.87023 0.82485 0.83594 -0.03827 0.19174 0.24152 1.17444 0.81422 0.75878 0.58931 0.83807 0.92364 0.83790 0.11642 0.12016 0.31260 1.17444 0.81426 0.77345 0.40342 0.89253 0.88772 0.80718 0.08196 0.10580 0.22652 0.49965 0.22036 0.50019 0.22057 0.50884 0.21775 0.51756 0.23046 0.51536 0.25490 0.51417 0.25923 0.46048 0.15618 0.49361 0.18894 0.49457 0.19359 0.50535 0.22804 0.51103 0.22949 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 S O O N N N C C C C C C C C C C C C H H H H H H H H H H H 0.217949 -0.286766 -0.191710 -0.359304 -0.697235 0.023811 0.346294 -0.658039 0.170744 -0.539983 -0.372969 0.164386 0.503031 -0.214322 -0.404379 -0.128370 -0.485530 -0.167275 0.279999 0.279237 0.273404 0.251985 0.229737 0.226597 0.383340 0.317448 0.311835 0.266609 0.259478 0.00000 -2.98428705e+00 1.33003523e+00 7.34427161e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.5853 3.3806 0.1867 8.3066 -77.0058 -109.5768 -116.5326 5.9333 1.6124 0.5373 24.0326 -8.5384 -15.4942 5.9333 1.6124 0.5373 -217.1758 4.3032 31.7632 -104.4414 99.1566 15.8784 -21.8211 -19.3381 14.5819 -6.8110 -6939.0163 -1326.9187 -150.3053 -291.4274 -26.1874 -222.0223 -51.9895 -66.1200 -58.9641 -1537.0820 -1753.0558 -267.5445 9.6190 -6.5201 -81.5170 0 -1175.5751904 5.379E-9 1.603E-5 17.8676143,-6.3480827,-11.5195316,4.4112601,1.1987861,0.3994411 C01 [X(C12H11N3O2S1)] -2.9842871 1.3300352 0.0734427 @ 0.000005859 0.000043544 0.000001495 -0.000011505 -0.000026858 0.000001943 0.000004486 -0.000024150 0.000003028 0.000020702 -0.000016067 -0.000010195 0.000002003 0.000001348 -0.000008203 0.000008846 0.000025862 0.000001604 -0.000006799 0.000027404 -0.000005903 0.000010163 -0.000052201 -0.000014412 -0.000011170 0.000050368 0.000001701 0.000025270 -0.000014566 -0.000003075 -0.000010223 -0.000017385 0.000009087 -0.000001620 0.000048759 0.000009595 -0.000015851 -0.000014931 0.000004504 0.000015357 -0.000005094 -0.000006561 0.000003152 0.000012451 0.000001151 -0.000005637 -0.000064441 0.000000777 -0.000024618 0.000008712 0.000002675 -0.000009027 -0.000010280 0.000001509 0.000002415 0.000005093 -0.000001234 -0.000007726 0.000010395 0.000011286 -0.000006782 0.000000020 -0.000002462 0.000009272 0.000004796 0.000001383 -0.000001198 0.000000796 0.000001549 0.000001985 -0.000003157 0.000001415 0.000000205 0.000013181 0.000005586 -0.000004718 -0.000001519 -0.000000755 0.000000960 0.000002191 -0.000007416 0.000004271 -0.000009314 -0.000002247 0.000001929 0.000005043 0.000002176 250.21229999999986 AuxInfo=1/0/N:14,11,15,18,17,10,8,7,13,9,12,16,5,6,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1,17.1/rA:29SO1O1NNN2C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s2s7s8;s7;s7;s3s4s8;s5s10;s11;s13s14;s1s4s6;s1;s6s17;s8;s8;s10;s11;s14;s15;s4;s5;s5;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000292069 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H11N3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.21229999999986 0 1 AuxInfo=1/0/N:14,11,15,18,17,10,8,7,13,9,12,16,5,6,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1,17.1/rA:29SO1O1NNN2C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s2s7s8;s7;s7;s3s4s8;s5s10;s11;s13s14;s1s4s6;s1;s6s17;s8;s8;s10;s11;s14;s15;s4;s5;s5;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14031.inp" -scrdir="/scratch/" chk=000292069-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 000292069 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 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 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 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000095 0.000032 0.097013 0.019343 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.974904e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1275.2290147212 210 488 210 68 68 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.21229999999986 AuxInfo=1/0/N:14,11,15,18,17,10,8,7,13,9,12,16,5,6,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1,17.1/rA:29SO1O1NNN2C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s2s7s8;s7;s7;s3s4s8;s5s10;s11;s13s14;s1s4s6;s1;s6s17;s8;s8;s10;s11;s14;s15;s4;s5;s5;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.331124 0.000000 4.825355 4.275297 0.000000 2.797709 2.654501 2.365832 0.000000 9.166918 5.068731 8.711249 7.678904 0.000000 2.694401 5.063600 2.987643 2.444073 10.116038 0.000000 6.652708 2.402693 5.020411 4.442966 3.742464 6.842653 0.000000 5.224134 2.454710 2.423036 2.491084 6.305810 4.584473 2.597857 0.000000 5.228575 1.277472 3.816125 2.952443 4.934959 5.366088 1.493081 1.531667 0.000000 7.088581 2.794245 6.272408 5.302066 2.445836 7.746043 1.417578 3.880996 2.490071 0.000000 7.764476 3.701644 5.251668 5.291289 4.254051 7.549039 1.423617 2.983882 2.554185 2.462438 0.000000 4.160373 3.024987 1.257098 1.400463 7.626173 3.065377 4.032651 1.548541 2.691514 5.180701 4.532177 0.000000 8.498386 4.214084 7.487820 6.694156 1.391998 9.135795 2.468471 5.065849 3.810134 1.419845 2.862060 6.468159 0.000000 9.055508 4.844508 6.638555 6.668447 3.736498 8.954078 2.441815 4.394526 3.829534 2.819068 1.410683 5.942836 2.463539 0.000000 9.383792 5.054893 7.627722 7.270632 2.452103 9.662501 2.827686 5.255704 4.319856 2.446827 2.454691 6.774283 1.428940 1.408583 0.000000 1.874940 3.844570 2.975032 1.390735 8.913289 1.317921 5.813464 3.834650 4.320390 6.592452 6.681111 2.499283 8.001643 8.059115 8.639464 0.000000 1.798091 5.943775 5.253669 3.864419 10.897110 2.371514 8.150026 6.342641 6.673320 8.735509 9.129049 4.997707 10.154443 10.481001 10.944788 2.514621 0.000000 2.632552 6.077007 4.377582 3.610000 11.140573 1.400878 8.052330 5.920541 6.560470 8.840821 8.853346 4.431481 10.252071 10.248479 10.879969 2.251946 1.383160 0.000000 5.906682 3.164044 2.671122 3.191267 6.504076 5.068056 2.845399 1.107875 2.157381 4.174171 2.895453 2.135696 5.215853 4.239866 5.223972 4.450903 6.933939 6.422308 0.000000 5.926196 3.182499 2.647360 3.215195 6.496270 5.100389 2.831522 1.107136 2.160833 4.168451 2.861890 2.134887 5.203311 4.207319 5.200389 4.477392 6.960773 6.453568 1.753482 0.000000 6.463683 2.414943 6.429214 5.066614 2.711284 7.476848 2.161496 4.173472 2.648955 1.095958 3.441584 5.239541 2.195808 3.914579 3.452730 6.240780 8.186277 8.450171 4.605780 4.610291 0.000000 7.767616 4.075532 4.600559 5.107399 5.347242 7.172905 2.200570 2.630771 2.808645 3.460996 1.093332 4.107768 3.955281 2.170638 3.438939 6.464494 8.968687 8.532333 2.365013 2.318329 4.350996 0.000000 9.937744 5.822196 7.094999 7.431566 4.614382 9.616298 3.437172 5.033776 4.722200 3.914371 2.173312 6.558836 3.450006 1.095347 2.165200 8.816337 11.284659 10.952082 4.750531 4.712204 5.009926 2.495173 0.000000 10.458514 6.127588 8.674344 8.367522 2.693235 10.757062 3.924602 6.325032 5.416761 3.442831 3.444319 7.853049 2.189461 2.174335 1.096934 9.736172 12.033955 11.976902 6.246080 6.221064 4.366980 4.336799 2.489307 0.000000 2.860021 1.735063 3.228960 1.045015 6.803769 3.347360 3.846521 2.516378 2.384511 4.500209 4.905959 2.054821 5.916104 6.213013 6.640505 2.109582 4.306075 4.345606 3.290589 3.319296 4.136248 4.939227 7.079071 7.731691 0.000000 8.759340 4.908467 8.850631 7.562449 1.015895 9.962405 4.073335 6.505017 5.034822 2.663535 4.855439 7.695783 2.101973 4.560803 3.375906 8.709298 10.528348 10.891987 6.796278 6.794629 2.497823 5.937021 5.509708 3.706210 6.615926 0.000000 10.182274 6.061439 9.581075 8.651486 1.015726 11.093090 4.567682 7.161606 5.851425 3.369696 4.853980 8.534001 2.103818 4.069382 2.669642 9.904228 11.910106 12.137688 7.297004 7.285817 3.723874 5.929740 4.774153 2.477890 7.795786 1.743116 0.000000 2.525175 6.835513 6.334984 4.910141 11.685506 3.416627 9.108244 7.398050 7.648479 9.607789 10.138211 6.077871 11.020234 11.472306 11.875533 3.585809 1.087300 2.232323 7.994726 8.021237 8.986072 10.017218 12.302569 12.957263 5.265492 11.250971 12.701175 0.000000 3.694465 7.095605 4.901664 4.549222 12.164323 2.146175 8.978042 6.721002 7.494688 9.833325 9.692473 5.187649 11.235888 11.098728 11.801711 3.251191 2.195969 1.090544 7.153193 7.186906 9.487276 9.287109 11.746259 12.897222 5.360574 11.944146 13.154807 2.687795 0.000000 C12H11N3O2S 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 0 250.21229999999986 AuxInfo=1/0/N:14,11,15,18,17,10,8,7,13,9,12,16,5,6,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1,17.1/rA:29SO1O1NNN2C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s2s7s8;s7;s7;s3s4s8;s5s10;s11;s13s14;s1s4s6;s1;s6s17;s8;s8;s10;s11;s14;s15;s4;s5;s5;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0056711 0.1424681 0.1248903 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 46163 LenC2= 7485 LenP2D= 24069. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.71D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 199 199 199 199 199 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1175.17615736130 -1174.22227118416 0.953886177132 -1174.92316965651 -0.700898472347 -1175.30595329653 -0.382783640023 -1175.53761950186 -0.231666205328 -1175.56279518875 -0.025175686884 -1175.57344060963 -0.010645420885 -1175.57457671528 -0.001136105649 -1175.57497748573 -0.000400770447 -1175.57506572626 -0.000088240532 -1175.57508699903 -0.000021272767 -1175.57508997749 -0.000002978464 -1175.57518412211 -0.000094144624 -1175.57518400661 0.000000115504 -1175.57518430832 -0.000000301709 -1175.57518442966 -0.000000121346 -1175.57518445257 -0.000000022909 -1175.57518445334 -0.000000000763 -1175.57518445344 -0.000000000105 -1175.57518445342 0.000000000022 -1175.57518445343 -0.000000000015 -1175.57518445 21 1.170871780783e+03 -5.310150834903e+03 1.688474854945e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283722. IVT= 153772 IEndB= 153772 NGot= 939524096 MDV= 693937235 LenX= 693937235 LenY= 693892694 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250138776. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.07D-14 1.11D-09 XBig12= 6.22D+02 1.24D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.07D-14 1.11D-09 XBig12= 2.26D+02 2.34D+00. 87 vectors produced by pass 2 Test12= 1.07D-14 1.11D-09 XBig12= 1.59D+00 1.88D-01. 87 vectors produced by pass 3 Test12= 1.07D-14 1.11D-09 XBig12= 1.79D-03 6.22D-03. 76 vectors produced by pass 4 Test12= 1.07D-14 1.11D-09 XBig12= 4.82D-07 5.84D-05. 19 vectors produced by pass 5 Test12= 1.07D-14 1.11D-09 XBig12= 3.42D-11 6.66D-07. 2 vectors produced by pass 6 Test12= 1.07D-14 1.11D-09 XBig12= 3.95D-15 6.80D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 445 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 285.647 -10.195 198.565 0.482 0.324 70.168 479.922 -32.791 502.327 1.315 1.015 106.283 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1619.900S 2018-04-10T11:36:50.000+02:00 -88.11599 -18.78545 -18.73963 -14.04144 -14.02767 -13.99956 -10.01954 -10.01428 -9.99656 -9.97521 -9.93807 -9.93291 -9.93258 -9.92917 -9.92799 -9.92766 -9.92342 -9.92143 -7.71724 -5.73892 -5.73498 -5.72863 -0.98012 -0.95557 -0.89777 -0.86237 -0.84636 -0.78843 -0.72828 -0.72731 -0.70202 -0.68402 -0.66389 -0.60603 -0.57990 -0.57003 -0.54840 -0.53143 -0.49882 -0.49145 -0.48089 -0.46133 -0.45303 -0.43756 -0.43198 -0.42793 -0.41217 -0.40291 -0.39687 -0.38652 -0.37584 -0.36788 -0.36422 -0.34924 -0.34833 -0.34465 -0.32612 -0.32496 -0.32288 -0.29420 -0.26945 -0.24880 -0.24543 -0.23954 -0.22952 -0.19883 -0.19694 -0.19278 -0.11733 -0.06497 -0.04580 -0.02031 -0.01661 -0.01470 0.03280 0.03890 0.04148 0.07638 0.08495 0.08820 0.09293 0.10797 0.12259 0.12501 0.13969 0.14631 0.15120 0.16009 0.16489 0.17239 0.17406 0.17819 0.19357 0.20628 0.21846 0.23042 0.24707 0.25103 0.25948 0.26088 0.26787 0.27935 0.27973 0.28857 0.30063 0.30215 0.30954 0.31019 0.31473 0.32282 0.33253 0.34488 0.34863 0.35374 0.36198 0.36266 0.36402 0.37641 0.38194 0.38237 0.39940 0.40209 0.40587 0.40881 0.41941 0.42634 0.42822 0.44115 0.44299 0.45843 0.46209 0.47928 0.50711 0.52081 0.52296 0.53054 0.54579 0.56204 0.57088 0.58438 0.59961 0.60716 0.60783 0.62579 0.63093 0.63625 0.64056 0.66166 0.67037 0.71620 0.73098 0.75299 0.75405 0.77139 0.79050 0.79209 0.80862 0.83255 0.83992 0.87794 0.89128 0.89343 0.90817 0.91843 0.95150 0.96075 0.97266 0.98129 1.02891 1.04235 1.07022 1.07711 1.08409 1.10488 1.12659 1.14339 1.16435 1.18198 1.26821 1.27478 1.32119 1.35404 1.38844 1.43070 1.46261 1.47922 1.64215 1.70359 5.08871 5.11297 5.19373 7.40132 22.27934 22.38562 22.43045 22.46884 22.49545 22.53367 22.60169 22.62443 22.63147 22.65954 22.69497 22.75989 31.47364 31.48547 31.51593 41.51459 41.55845 191.65534 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 S O O N N N C C C C C C C C C C C C H H H H H H H H H H H 0.217904 -0.286793 -0.191734 -0.359398 -0.697222 0.023830 0.346166 -0.658016 0.170766 -0.540065 -0.372757 0.164461 0.503078 -0.214314 -0.404343 -0.128402 -0.485491 -0.167270 0.279983 0.279219 0.273432 0.251934 0.229730 0.226580 0.383347 0.317445 0.311831 0.266617 0.259483 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 S O O N N N C C C C C C C C C C C C 0.217904 -0.286793 -0.191734 0.023948 -0.067946 0.023830 0.346166 -0.098814 0.170766 -0.266633 -0.120823 0.164461 0.503078 0.015417 -0.177763 -0.128402 -0.218874 0.092213 0.00000 -2.92417848e+00 -1.45880107e+00 2.32566460e-02 2.85647421e+02 -1.01951829e+01 1.98564640e+02 4.81691244e-01 3.23901333e-01 7.01676757e+01 -6.4912 -5.1003 -0.0020 -0.0014 -0.0003 3.3481 10.7183 17.5375 28.7736 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.4331 17.4540 28.7298 54.7963 72.6175 101.4155 129.8360 152.9866 181.9329 215.7653 260.1262 275.6030 281.6828 371.5247 388.3255 403.8348 404.6467 409.1570 458.9855 472.3424 508.7242 520.1537 538.3587 557.0492 567.5265 599.1608 650.1966 652.6712 684.9212 689.2078 710.2928 759.9517 787.3027 816.7463 834.7075 862.1583 871.1744 880.3707 894.1728 907.9729 922.7483 962.0542 976.0835 980.0645 1004.8735 1035.9787 1061.7210 1094.2926 1107.7956 1171.4579 1188.0543 1195.1385 1213.6958 1248.9309 1278.9453 1302.3366 1309.5359 1338.5126 1406.0394 1408.8220 1455.2820 1462.7049 1489.4432 1526.6141 1560.2703 1577.8939 1587.6019 1625.7815 1646.2495 1654.4102 2997.4246 3044.6830 3124.9347 3140.5352 3143.0646 3148.4701 3171.7039 3200.2204 3252.6421 3565.5136 3705.1200 10.3381 5.5243 5.6900 6.8971 3.1537 4.8737 6.6868 5.0464 7.4208 3.4700 6.0894 11.7128 5.9219 8.0203 1.2098 3.0274 2.6290 1.2073 6.1628 2.7605 4.2542 6.5448 10.1744 6.8937 4.0072 4.9541 7.3374 4.5334 7.5569 1.8671 1.2904 6.9744 1.5704 6.3339 6.4382 1.3239 5.8327 1.4837 1.5527 3.9202 1.3724 1.7981 1.3633 6.0603 1.8597 1.9076 1.7420 1.8961 1.5319 2.4668 1.1127 1.1264 2.7164 2.8538 1.6832 1.6961 1.6737 2.4141 1.1649 5.7944 3.6816 5.2461 2.7803 2.9790 9.0221 3.5506 5.5570 3.9918 1.3383 3.1933 1.0615 1.0956 1.0880 1.0850 1.0913 1.0917 1.0972 1.0920 1.1009 1.0452 1.1041 0.0007 0.0010 0.0028 0.0122 0.0098 0.0295 0.0664 0.0696 0.1447 0.0952 0.2428 0.5242 0.2768 0.6523 0.1075 0.2909 0.2536 0.1191 0.7649 0.3629 0.6487 1.0433 1.7374 1.2604 0.7604 1.0479 1.8276 1.1378 2.0887 0.5225 0.3836 2.3732 0.5735 2.4894 2.6429 0.5798 2.6081 0.6775 0.7315 1.9042 0.6885 0.9805 0.7653 3.4297 1.1064 1.2063 1.1569 1.3377 1.1076 1.9945 0.9254 0.9479 2.3576 2.6227 1.6222 1.6949 1.6911 2.5483 1.3568 6.7760 4.5939 6.6130 3.6340 4.0905 12.9407 5.2084 8.2522 6.2164 2.1370 5.1497 5.6190 5.9841 6.2596 6.3048 6.3517 6.3761 6.5033 6.5891 6.8623 7.8289 8.9301 0.4899 1.0897 1.3622 1.4333 13.3574 1.5271 1.7735 1.4937 5.2221 3.4755 18.9377 3.7080 1.5009 5.8226 42.2004 26.0882 39.7985 227.8692 1.0152 0.9520 1.2803 24.7964 16.7765 41.4649 4.9866 18.4288 10.8104 1.1035 5.2247 33.8946 76.7578 21.0377 47.1516 10.8916 1.5422 2.8867 40.0586 8.3940 0.3459 1.1559 74.8660 41.6626 0.2295 16.5138 14.7156 34.1929 2.5205 38.0736 12.8192 13.1024 3.6049 3.4033 218.4460 55.6325 1.7493 1.1982 45.6912 222.1833 59.8821 9.1034 263.1880 0.4550 49.6580 1058.3657 219.4606 16.4319 45.8238 87.9537 357.5384 78.0314 13.1697 0.3523 12.6571 1007.9061 6.7236 18.2151 8.3945 4.8911 1.3272 81.2981 24.0686 16 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.01 -0.01 0.31 0.00 0.00 -0.15 0.00 0.02 0.36 0.00 0.01 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