Gaussian 09 GINC-KIMIK2072 CBGUSER 000211318 EM64L-G09RevD.01 19-Nov-2017 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 291.64669999999984 0 1 AuxInfo=1/0/N:18,12,9,10,15,17,16,11,13,14,19,1,8,7,5,6,3,4,2/E:(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1,18.1/rA:34ClSO1O1OO1NNCCC3CC3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;s2;s2;;;;s2;;s7s9;s7;s9;s2;s1s11s13;s11;s15;s13s16;s12;s5s6s16;s9;s9;s10;s10;s12;s12;s7;s15;s17;s18;s18;s18;s8;s8;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1504.inp" -scrdir="/scratch/" chk=000211318.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000211318 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 2 2 5 5 6 7 7 7 8 8 9 9 9 9 10 10 11 11 12 12 12 13 13 15 15 16 16 17 18 18 18 14 3 4 8 13 19 34 19 10 11 26 32 33 10 12 20 21 22 23 14 15 18 24 25 14 17 16 27 17 19 28 29 30 31 1.7208 1.4464 1.4419 1.7129 1.7525 1.3811 0.9963 1.2082 1.4927 1.4084 1.023 1.0173 1.0172 1.5354 1.5351 1.1077 1.1095 1.1155 1.1137 1.4263 1.4113 1.5262 1.1084 1.1082 1.3906 1.3984 1.3981 1.0944 1.4008 1.4828 1.1023 1.0966 1.0964 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 3 3 3 4 4 8 19 10 10 11 2 2 32 10 10 10 12 12 20 7 7 7 9 9 22 7 7 14 9 9 9 18 18 24 2 2 14 1 1 11 11 11 16 15 15 17 13 13 16 12 12 12 29 29 30 5 5 6 2 2 2 2 2 2 5 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 4 8 13 8 13 13 34 11 26 26 32 33 33 12 20 21 20 21 21 9 22 23 22 23 23 14 15 15 18 24 25 24 25 25 14 17 17 11 13 13 16 27 27 17 19 19 16 28 28 29 30 31 30 31 31 6 16 16 121.1033 106.2843 108.3536 106.9489 109.5904 103.0298 111.9615 118.7374 113.0452 116.1303 118.7377 118.7557 109.7145 110.7642 110.6314 110.0287 109.6964 109.7728 105.8302 109.6617 107.956 111.7213 109.9471 110.3054 107.1841 120.6525 121.3664 117.738 111.4351 109.9701 110.0594 109.624 109.6526 105.951 123.6214 116.4364 119.9418 118.0184 120.5085 121.4728 120.335 120.7857 118.877 121.036 120.6969 118.2666 119.4758 120.825 119.6977 111.1164 111.7693 111.8207 107.2469 107.259 107.3759 119.249 111.3474 129.4036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 3 3 4 4 13 13 3 3 4 4 8 8 34 34 11 11 11 26 26 26 10 10 26 26 12 12 12 20 20 20 21 21 21 10 10 10 20 20 20 21 21 21 7 7 15 15 7 7 14 14 9 9 9 24 24 24 25 25 25 2 2 17 17 2 2 14 14 11 11 27 27 15 15 19 19 15 15 17 17 2 2 2 2 2 2 2 2 2 2 2 2 5 5 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 8 8 8 8 8 8 13 13 13 13 13 13 19 19 10 10 10 10 10 10 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 14 14 14 14 17 17 17 17 16 16 16 16 17 17 17 17 19 19 19 19 32 33 32 33 32 33 14 17 14 17 14 17 6 16 9 22 23 9 22 23 14 15 14 15 7 22 23 7 22 23 7 22 23 18 24 25 18 24 25 18 24 25 1 13 1 13 16 27 16 27 29 30 31 29 30 31 29 30 31 1 11 1 11 16 28 16 28 17 19 17 19 13 28 13 28 5 6 5 6 0.3885 138.0975 -130.2766 7.4325 114.2364 -108.0545 -169.7443 10.0152 -35.6549 144.1046 77.9213 -102.3193 0.0337 -179.9533 -170.1507 70.0732 -47.5341 -28.9724 -148.7484 93.6442 162.085 -23.7077 22.0665 -163.7262 -177.5363 -58.9855 59.0106 60.6 179.1508 -62.853 -55.9829 62.5679 -179.4359 -179.82 58.4074 -57.9498 -57.4098 -179.1823 64.4604 58.4762 -63.2964 -179.6536 -5.5453 174.6378 -179.9577 0.2254 -174.431 5.0102 -0.0608 179.3804 -179.8005 -60.034 60.3828 -57.8276 61.939 -177.6442 58.0941 177.8606 -61.7226 -0.2495 179.5629 179.9991 -0.1886 -179.7851 -0.2308 -0.0163 179.538 -0.1397 179.6341 -179.5914 0.1823 0.1803 -179.379 -179.5988 0.8418 6.3597 -173.6256 -173.8604 6.1543 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 204 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= 57733 LenC2= 9638 LenP2D= 29633. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.33D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00216 0.00299 0.00312 0.00420 0.00682 0.00923 0.01002 0.01339 0.01513 0.01727 0.01768 0.01852 0.01940 0.01953 0.02037 0.02083 0.02113 0.02191 0.02290 0.03535 0.03537 0.04219 0.04809 0.04837 0.05435 0.05521 0.05550 0.06247 0.08230 0.08328 0.09021 0.09824 0.11234 0.12089 0.12141 0.12196 0.12555 0.12743 0.15841 0.15985 0.15999 0.16000 0.16007 0.16016 0.16027 0.16225 0.17601 0.18383 0.21776 0.21906 0.21994 0.22225 0.22697 0.23575 0.24834 0.24959 0.25024 0.25131 0.25383 0.25879 0.26461 0.27230 0.28938 0.29104 0.30029 0.30854 0.32041 0.32198 0.32645 0.32734 0.32771 0.32790 0.32843 0.33378 0.33507 0.34076 0.34092 0.34241 0.34360 0.35180 0.41153 0.41743 0.43701 0.43992 0.44770 0.45049 0.45403 0.46121 0.46997 0.47958 0.48727 0.50789 0.60892 0.98466 1.00663 RFO step: Lambda=-6.89110724D-08. 1 2 3 0.00103109 0.00000136 0.00000000 0.00000128 0.00000038 0.00000038 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 3.44337 3.07321 3.06611 3.46608 3.59788 2.65619 1.87939 2.36627 2.77681 2.60791 1.92991 1.95301 1.95077 2.91142 2.92051 2.09612 2.09624 2.09949 2.09944 2.70895 2.69680 2.91657 2.09510 2.09512 2.64335 2.64599 2.66557 2.06256 2.67745 2.81566 2.06817 2.08782 2.09028 2.09019 2.11946 1.83899 1.85109 1.91631 1.92436 1.78278 1.89668 2.16291 2.06233 2.05787 1.87749 1.90758 1.99084 1.95944 1.90871 1.91018 1.90768 1.90770 1.86787 1.93078 1.92160 1.92086 1.91178 1.90979 1.86795 2.11548 2.13027 2.03743 1.96404 1.90744 1.90706 1.91242 1.91193 1.85791 2.13838 2.00224 2.14229 2.05259 2.12464 2.10580 2.11852 2.09449 2.07017 2.11524 2.11605 2.05189 2.04706 2.11513 2.12099 1.94199 1.93890 1.93836 1.88099 1.88095 1.87997 2.12479 1.96194 2.19646 0.31638 2.48651 -1.99374 0.17640 2.24753 -1.86552 3.07295 -0.09319 -0.88517 2.23188 1.15095 -2.01518 -0.00173 3.14035 -3.12144 1.04618 -1.00885 0.00748 -2.10809 2.12007 3.13652 -0.00768 0.00757 -3.13663 3.14042 -1.02139 1.02127 1.01986 3.14124 -1.09928 -1.02117 1.10021 -3.14031 -3.13549 1.01894 -1.00762 -1.01434 3.14009 1.11352 1.02468 -1.10407 -3.13064 0.02107 -3.13946 -3.11805 0.00460 -3.13685 0.00068 0.00225 3.13978 -3.14155 -1.04578 1.04627 -1.01561 1.08015 -3.11098 1.01654 3.11230 -1.07883 -0.05529 3.10604 3.11281 -0.00905 -3.11089 0.02754 0.00610 -3.13866 -0.00509 3.13699 3.14051 -0.00059 0.00096 -3.13746 -3.14111 0.00366 0.00614 -3.13494 -3.13497 0.00713 0.00007 -0.00004 -0.00006 -0.00003 0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00005 -0.00005 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00005 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00003 0.00004 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00008 0.00006 0.00005 -0.00048 -0.00044 0.00000 0.00001 0.00001 -0.00004 0.00000 -0.00001 -0.00019 -0.00019 0.00001 -0.00004 -0.00004 0.00004 0.00007 -0.00004 -0.00004 -0.00002 -0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00003 -0.00007 0.00003 -0.00002 -0.00002 -0.00002 -0.00008 -0.00025 0.00011 0.00026 -0.00006 0.00002 0.00001 -0.00004 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-0.00005 0.00017 0.00011 0.00018 0.00026 0.00023 0.00031 0.00026 0.00015 0.00021 0.00009 0.00021 -0.00006 -0.00006 -0.00020 0.00022 -0.00003 0.00000 0.00000 0.00006 -0.00003 -0.00002 -0.00004 -0.00004 0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 -0.00003 0.00005 0.00002 0.00000 0.00000 -0.00007 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00002 -0.00004 0.00009 0.00006 -0.00006 0.00001 -0.00002 0.00001 0.00001 0.00012 0.00012 0.00006 0.00002 0.00002 -0.00002 0.00001 -0.00003 -0.00001 0.00009 0.00006 -0.00007 0.00000 -0.00005 -0.00003 0.00006 0.00005 -0.00012 0.00004 -0.00002 0.00001 -0.00003 0.00001 -0.00002 0.00003 -0.00003 0.00000 -0.00003 -0.00009 0.00012 0.00002 0.00002 -0.00004 0.00005 -0.00002 -0.00002 -0.00007 0.00009 -0.00001 0.00004 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00098 0.00121 0.00098 0.00121 0.00091 0.00113 -0.00024 -0.00018 -0.00027 -0.00021 -0.00018 -0.00012 0.00002 0.00003 -0.00012 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3.44366 3.07321 3.06610 3.46541 3.59765 2.65616 1.87939 2.36628 2.77683 2.60788 1.92989 1.95278 1.95054 2.91143 2.92049 2.09607 2.09628 2.09958 2.09937 2.70889 2.69683 2.91656 2.09510 2.09511 2.64329 2.64599 2.66555 2.06256 2.67744 2.81561 2.06819 2.08780 2.09025 2.09017 2.11935 1.83872 1.85116 1.91667 1.92437 1.78273 1.89670 2.16285 2.06234 2.05795 1.87801 1.90837 1.99165 1.95942 1.90875 1.91018 1.90778 1.90761 1.86784 1.93082 1.92179 1.92065 1.91176 1.90981 1.86792 2.11560 2.13028 2.03730 1.96403 1.90745 1.90708 1.91240 1.91194 1.85789 2.13844 2.00230 2.14217 2.05252 2.12450 2.10600 2.11853 2.09449 2.07016 2.11528 2.11599 2.05191 2.04706 2.11514 2.12099 1.94200 1.93889 1.93839 1.88098 1.88093 1.87996 2.12470 1.96196 2.19653 0.31815 2.49011 -1.99187 0.18009 2.24926 -1.86196 3.07307 -0.09320 -0.88514 2.23178 1.15137 -2.01490 -0.00160 3.14038 -3.12004 1.04744 -1.00753 0.01101 -2.10469 2.12352 3.13654 -0.00802 0.00546 -3.13910 3.14090 -1.02066 1.02198 1.02021 -3.14135 -1.09872 -1.02081 1.10082 -3.13973 -3.13600 1.01845 -1.00811 -1.01476 3.13970 1.11313 1.02424 -1.10449 -3.13105 0.02108 -3.13945 -3.11769 0.00496 -3.13690 0.00036 0.00184 3.13911 3.14141 -1.04601 1.04605 -1.01585 1.07991 -3.11121 1.01628 3.11204 -1.07909 -0.05544 3.10588 3.11280 -0.00906 -3.11106 0.02759 0.00579 -3.13874 -0.00500 3.13693 3.14086 -0.00039 0.00122 -3.13742 -3.14070 0.00384 0.00661 -3.13458 -3.13466 0.00734 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000014 0.005678 0.001031 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.787908e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 2 2 5 5 6 7 7 7 8 8 9 9 9 9 10 10 11 11 12 12 12 13 13 15 15 16 16 17 18 18 18 14 3 4 8 13 19 34 19 10 11 26 32 33 10 12 20 21 22 23 14 15 18 24 25 14 17 16 27 17 19 28 29 30 31 1.8222 1.6263 1.6225 1.8342 1.9039 1.4056 0.9945 1.2522 1.4694 1.38 1.0213 1.0335 1.0323 1.5407 1.5455 1.1092 1.1093 1.111 1.111 1.4335 1.4271 1.5434 1.1087 1.1087 1.3988 1.4002 1.4106 1.0915 1.4168 1.49 1.0944 1.1048 1.1061 1.1061 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 3 3 3 4 4 8 19 10 10 11 2 2 32 10 10 10 12 12 20 7 7 7 9 9 22 7 7 14 9 9 9 18 18 24 2 2 14 1 1 11 11 11 16 15 15 17 13 13 16 12 12 12 29 29 30 5 5 6 2 2 2 2 2 2 5 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 4 8 13 8 13 13 34 11 26 26 32 33 33 12 20 21 20 21 21 9 22 23 22 23 23 14 15 15 18 24 25 24 25 25 14 17 17 11 13 13 16 27 27 17 19 19 16 28 28 29 30 31 30 31 31 6 16 16 121.4362 105.3665 106.0596 109.7967 110.2579 102.1457 108.6716 123.9259 118.1628 117.9075 107.572 109.2964 114.0665 112.2675 109.3612 109.445 109.302 109.3034 107.0211 110.6256 110.0998 110.0572 109.5369 109.423 107.0255 121.2083 122.0553 116.7363 112.5312 109.2883 109.2667 109.5737 109.5455 106.4503 122.5203 114.72 122.744 117.6047 121.7328 120.6533 121.3825 120.0053 118.6118 121.1943 121.241 117.5647 117.2877 121.188 121.5241 111.268 111.0908 111.0601 107.7726 107.7706 107.7141 121.7415 112.4108 125.8476 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3 3 4 4 13 13 3 3 4 4 8 8 34 34 11 11 11 26 26 26 10 10 26 26 12 12 12 20 20 20 21 21 21 10 10 10 20 20 20 21 21 21 7 7 15 15 7 7 14 14 9 9 9 24 24 24 25 25 25 2 2 17 17 2 2 14 14 11 11 27 27 15 15 19 19 15 15 17 2 2 2 2 2 2 2 2 2 2 2 2 5 5 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 8 8 8 8 8 8 13 13 13 13 13 13 19 19 10 10 10 10 10 10 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 14 14 14 14 17 17 17 17 16 16 16 16 17 17 17 17 19 19 19 32 33 32 33 32 33 14 17 14 17 14 17 6 16 9 22 23 9 22 23 14 15 14 15 7 22 23 7 22 23 7 22 23 18 24 25 18 24 25 18 24 25 1 13 1 13 16 27 16 27 29 30 31 29 30 31 29 30 31 1 11 1 11 16 28 16 28 17 19 17 19 13 28 13 28 5 6 5 18.127 142.4665 -114.2326 10.1069 128.7739 -106.8866 176.0668 -5.3392 -50.7164 127.8776 65.9446 -115.4614 -0.099 179.9289 -178.8452 59.9414 -57.8027 0.4286 -120.7848 121.4711 179.7093 -0.44 0.4339 -179.7154 179.9326 -58.5214 58.5147 58.4338 -180.0202 -62.984 -58.5086 63.0374 -179.9264 -179.6501 58.381 -57.7326 -58.1175 179.9136 63.8001 58.7101 -63.2588 -179.3723 1.207 -179.878 -178.6513 0.2636 -179.7282 0.0389 0.1288 179.8959 180.0026 -59.9187 59.9471 -58.1904 61.8883 -178.2459 58.2432 178.3219 -61.8123 -3.1676 177.9629 178.3509 -0.5186 -178.2408 1.5777 0.3497 -179.8318 -0.2919 179.7365 179.9379 -0.0337 0.0548 -179.7631 -179.9726 0.2095 0.3521 -179.6187 -179.6205 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 291.64669999999984 AuxInfo=1/0/N:18,12,9,10,15,17,16,11,13,14,19,1,8,7,5,6,3,4,2/E:(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1,18.1/rA:34ClSO1O1OO1NNCCC3CC3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;s2;s2;;;;s2;;s7s9;s7;s9;s2;s1s11s13;s11;s15;s13s16;s12;s5s6s16;s9;s9;s10;s10;s12;s12;s7;s15;s17;s18;s18;s18;s8;s8;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.234643 0.000000 4.635100 1.446436 0.000000 2.879362 1.441932 2.515189 0.000000 6.632536 6.327653 6.352535 7.290993 0.000000 6.803137 5.411347 4.982021 6.601437 2.235594 0.000000 2.971576 5.236068 6.325995 5.401543 4.982584 6.094425 0.000000 3.585245 1.712876 2.532895 2.540301 7.051499 6.125361 5.661734 0.000000 5.042420 7.657644 8.753239 7.652006 6.328880 7.962453 2.475459 8.079257 0.000000 4.408896 6.551974 7.519909 6.744939 4.845345 6.428537 1.492692 7.073982 1.535410 0.000000 2.702115 4.099286 5.046980 4.499712 4.114199 4.862766 1.408445 4.695319 3.788342 2.496692 0.000000 6.537535 9.010427 10.016315 9.054856 6.724178 8.622056 3.838445 9.495300 1.535060 2.526871 5.013309 0.000000 2.706428 1.752455 2.599923 2.616254 4.781575 4.325184 3.738348 2.712670 6.180720 4.945672 2.457442 7.451224 0.000000 1.720838 2.775534 3.901557 3.108927 4.956891 5.103345 2.462979 3.431769 4.897291 3.796822 1.426266 6.247025 1.390603 0.000000 4.003016 4.560371 5.155472 5.256691 2.704148 3.651002 2.458615 5.235722 4.419323 2.908730 1.411307 5.335579 2.809868 2.428940 0.000000 4.502544 4.000237 4.235915 4.964111 2.365856 2.435724 3.730524 4.775997 5.811022 4.302177 2.437158 6.710134 2.417807 2.781827 1.398141 0.000000 4.004271 2.684911 2.842291 3.786875 3.653797 2.930828 4.238430 3.587305 6.572488 5.155399 2.833231 7.657296 1.398414 2.414655 2.436551 1.400850 0.000000 7.430869 10.166162 11.261220 10.076291 8.248074 10.132445 5.004502 10.577949 2.529409 3.887522 6.296342 1.526169 8.699052 7.417574 6.773391 8.161489 9.034003 0.000000 5.985088 5.150658 5.042192 6.224778 1.381148 1.208170 4.961048 5.894967 6.759413 5.225695 3.800046 7.418995 3.762715 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6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74383 1.22402 0.97483 1.00891 1.09312 0.92497 1.80343 1.78312 1.80215 0.22661 0.22828 0.22726 0.93920 0.68071 0.91699 0.90866 0.51885 0.93940 0.74090 1.22759 0.97483 1.00649 1.15305 0.40069 1.80074 1.80096 1.79749 0.20783 0.20723 0.20910 0.76060 0.76487 0.71504 0.39294 0.27093 0.44640 1.13253 0.85904 0.95852 1.01557 1.06905 1.13962 1.20552 0.34798 0.38355 0.44552 1.13254 0.85903 0.95876 1.01784 1.24065 1.03500 1.13789 0.45226 0.31731 0.38661 1.13229 0.85947 0.94686 0.88253 1.16521 1.03494 1.26911 0.38243 0.26002 0.52211 1.13245 0.85921 0.97287 0.83871 1.15298 1.23631 1.02108 0.27716 0.35716 0.36167 1.15922 0.83104 0.82334 0.78157 0.92335 0.96825 1.18978 0.10165 0.14732 0.47370 1.15923 0.83122 0.82299 0.79521 1.12121 1.03207 0.96821 0.46929 0.33099 0.28545 1.17427 0.81420 0.72237 0.63424 0.86153 0.88007 0.92554 0.06297 0.14433 0.18781 1.17434 0.81422 0.73215 0.64457 0.80121 0.88250 0.93953 0.03926 0.12090 0.20534 1.17436 0.81396 0.76623 0.25378 0.85500 0.92875 0.80171 -0.16180 -0.23759 0.17876 1.17428 0.81430 0.72448 0.60108 0.85694 0.88569 0.92066 0.04399 0.13510 0.18623 1.17419 0.81380 0.74324 0.50991 0.88064 0.92819 0.86865 -0.14733 -0.00948 0.23187 1.17426 0.81381 0.73140 0.76707 0.94844 0.79668 0.87174 0.13125 -0.02089 0.24915 1.17429 0.81393 0.74748 0.59447 0.95059 0.91764 0.77487 0.15402 0.09886 0.23915 1.17428 0.81386 0.75282 0.43387 0.93813 0.89054 0.80893 -0.30830 -0.07373 0.23100 1.17431 0.81393 0.74492 0.61630 0.96799 0.90432 0.76197 0.17122 0.08870 0.20144 1.17422 0.81435 0.72595 0.67687 0.89140 0.90490 0.92490 0.16654 0.19422 0.22719 1.17454 0.81379 0.80687 0.19765 0.81608 0.92749 0.74136 0.10736 0.14856 0.16568 0.51327 0.29147 0.51091 0.27325 0.51237 0.27389 0.51188 0.26897 0.51356 0.28679 0.51388 0.28695 0.49576 0.21174 0.50919 0.19017 0.49821 0.18302 0.51446 0.26105 0.51431 0.26973 0.51445 0.27069 0.48550 0.16000 0.48649 0.16402 0.46850 0.14352 6.7373 0.1195 2.5767 7.2142 -128.2709 -122.7309 -127.9306 5.6773 -15.2415 -7.9319 -1.9601 3.5799 -1.6198 5.6773 -15.2415 -7.9319 134.5832 135.1239 -9.7551 51.3822 -6.8934 59.2003 1.2204 28.7281 20.5494 35.4421 -7561.0094 -2621.6320 -294.9653 33.0060 -297.6579 56.0588 -68.0635 -35.1095 5.2166 -1835.7997 -1251.2177 -536.3844 -115.9269 -91.8704 -12.2826 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 0 291.64669999999984 AuxInfo=1/0/N:18,12,9,10,15,17,16,11,13,14,19,1,8,7,5,6,3,4,2/E:(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1,18.1/rA:34ClSO1O1OO1NNCCC3CC3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;s2;s2;;;;s2;;s7s9;s7;s9;s2;s1s11s13;s11;s15;s13s16;s12;s5s6s16;s9;s9;s10;s10;s12;s12;s7;s15;s17;s18;s18;s18;s8;s8;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.382301 0.000000 4.953525 1.626271 0.000000 3.307077 1.622516 2.833670 0.000000 6.798302 6.491476 6.479868 7.492451 0.000000 6.913449 5.448415 4.909168 6.617605 2.322827 0.000000 3.024415 5.355432 6.544540 5.677047 5.031684 6.136743 0.000000 3.441320 1.834173 2.754964 2.830650 7.376393 6.473266 5.708548 0.000000 5.056190 7.798269 9.019898 7.974776 6.444255 8.080475 2.475436 8.020350 0.000000 4.475711 6.720430 7.792058 7.085302 4.946371 6.540408 1.469425 7.094737 1.540657 0.000000 2.792118 4.242384 5.278618 4.789161 4.185485 4.914248 1.380045 4.796273 3.799148 2.515418 0.000000 6.589440 9.208759 10.342056 9.437198 6.894382 8.813218 3.854969 9.464861 1.545468 2.562537 5.064346 0.000000 2.820999 1.903915 2.825375 2.897699 4.812055 4.285539 3.724455 2.908358 6.199264 4.976309 2.460951 7.519543 0.000000 1.822152 2.906027 4.142143 3.433398 5.022638 5.118174 2.451454 3.483515 4.909648 3.826297 1.433517 6.303709 1.398799 0.000000 4.107576 4.691168 5.327677 5.479716 2.759022 3.696492 2.455932 5.430403 4.470115 2.957598 1.427084 5.432933 2.789619 2.435619 0.000000 4.629391 4.126645 4.363684 5.143165 2.406790 2.444024 3.743096 5.058766 5.876425 4.368122 2.474422 6.829693 2.405626 2.807580 1.410558 0.000000 4.139780 2.795547 2.956622 3.952477 3.704150 2.889027 4.267568 3.880924 6.646976 5.238160 2.887567 7.788253 1.400198 2.456817 2.463205 1.416844 0.000000 7.457455 10.350665 11.588598 10.446496 8.437529 10.335289 5.044162 10.502158 2.568752 3.941082 6.354473 1.543381 8.767507 7.473154 6.882423 8.290049 9.167907 0.000000 6.119075 5.270020 5.113661 6.358348 1.405593 1.252177 4.983719 6.237117 6.842915 5.302369 3.843890 7.561359 3.759440 4.297265 2.527802 1.489984 2.486223 9.083138 0.000000 4.895463 7.777134 9.082617 7.726714 6.979927 8.492474 2.713885 8.109929 1.109221 2.176486 4.033535 2.179939 6.301289 4.976087 4.861365 6.227753 6.873601 2.796305 7.279052 0.000000 4.886070 7.806410 9.090077 8.026549 6.998687 8.510538 2.715802 7.774034 1.109281 2.177614 4.045640 2.180001 6.318587 4.988163 4.877660 6.245988 6.892539 2.801048 7.297576 1.783601 0.000000 5.022072 7.004160 7.945644 7.593973 4.564794 6.284670 2.124994 7.242732 2.180083 1.111001 2.841659 2.795885 5.201738 4.190932 2.944890 4.288763 5.285499 4.235219 5.051096 3.095305 2.530294 0.000000 5.032270 6.973910 7.939989 7.277771 4.540355 6.264332 2.124437 7.604665 2.178592 1.110976 2.827505 2.794041 5.183589 4.178965 2.922150 4.266267 5.264335 4.229564 5.028580 2.526922 3.095062 1.786445 0.000000 6.971790 9.418485 10.459279 9.825071 6.627040 8.626512 4.148496 9.577122 2.179357 2.791223 5.234031 1.108677 7.671192 6.531639 5.426477 6.780096 7.821084 2.181216 7.388500 3.093993 2.529073 2.564728 3.122876 0.000000 6.977084 9.390847 10.448423 9.580150 6.599049 8.601275 4.144086 9.847884 2.179085 2.785749 5.220329 1.108688 7.652745 6.518990 5.405641 6.756893 7.798912 2.180860 7.362792 2.532365 3.093850 3.115815 2.556790 1.776096 0.000000 2.508378 5.386671 6.745396 5.508331 6.018227 6.973735 1.021267 5.582082 2.552282 2.149132 2.065631 4.081262 4.011555 2.620885 3.361713 4.538594 4.825465 5.017341 5.870386 2.535143 2.532475 2.881806 2.884647 4.509122 4.509376 0.000000 4.978593 5.781218 6.362429 6.540255 2.367315 3.975968 2.714637 6.480126 4.156902 2.625824 2.187625 4.844686 3.880689 3.435918 1.091460 2.157655 3.438443 6.360496 2.724352 4.678995 4.693815 2.420719 2.396812 4.737011 4.715059 3.726970 0.000000 4.998798 2.874940 2.410918 4.139940 4.086841 2.599969 5.361945 4.043783 7.734946 6.310163 3.981971 8.849825 2.178405 3.446953 3.460364 2.196985 1.094430 10.246439 2.706515 7.958990 7.979557 6.313180 6.290738 8.853093 8.828856 5.902119 4.345771 0.000000 8.514967 11.325950 12.510522 11.461811 8.907252 10.930207 5.981843 11.505619 3.531327 4.756485 7.241325 2.199932 9.685382 8.430207 7.626320 9.016911 9.987699 1.104826 9.682749 3.811574 3.814988 4.918861 4.913795 2.525724 2.525628 6.046859 6.989428 11.049468 0.000000 7.388175 10.402453 11.688704 10.530773 8.901593 10.712831 5.209498 10.361427 2.836412 4.269448 6.548020 2.198678 8.897024 7.569826 7.194044 8.596576 9.390576 1.106127 9.467964 3.160610 2.615493 4.462247 4.800090 2.547468 3.107924 5.051520 6.760302 10.475393 1.786116 0.000000 7.393386 10.377154 11.678654 10.301316 8.879715 10.691581 5.205767 10.613627 2.836146 4.265421 6.536676 2.198256 8.880751 7.558678 7.177653 8.577548 9.371524 1.106081 9.446992 2.610109 3.168060 4.801544 4.449873 3.107852 2.546071 5.051839 6.744102 10.454279 1.786056 1.786465 0.000000 4.474767 2.361540 2.671094 3.435534 7.836328 6.685253 6.648718 1.033489 8.973523 7.999559 5.670519 10.391462 3.635673 4.403015 6.151905 5.604737 4.362551 11.456573 6.625390 9.105223 8.716012 8.072911 8.494405 10.449078 10.771544 6.574062 7.190983 4.284467 12.445102 11.302173 11.602617 0.000000 3.170553 2.383532 3.553032 2.788526 8.116213 7.362608 5.818619 1.032303 8.007959 7.250616 5.096699 9.503459 3.478856 3.745822 5.946666 5.760238 4.642664 10.420904 7.037135 8.001758 7.693896 7.499579 7.817120 9.695319 9.938505 5.510869 6.985846 4.915748 11.462637 10.227381 10.459662 1.733172 0.000000 7.760965 7.229954 7.039975 8.271098 0.994529 2.385899 6.016705 8.139190 7.328212 5.859162 5.176989 7.662718 5.649404 5.969110 3.749959 3.261003 4.438539 9.202299 1.964648 7.883157 7.901904 5.426266 5.403133 7.338259 7.309629 7.008193 3.329958 4.630816 9.595648 9.696808 9.674021 8.519283 8.929648 0.000000 0.3692307 0.1684666 0.1196288 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= 224 224 224 224 224 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 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= 57733 LenC2= 9540 LenP2D= 29184. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.76D-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= 223 223 223 223 223 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1694.52515454549 -1693.75679582156 0.768358723929 -1694.10329080587 -0.346494984314 -1694.80792633186 -0.704635525981 -1695.19387867376 -0.385952341909 -1695.21967012508 -0.025791451314 -1695.24261025027 -0.022940125190 -1695.24732994272 -0.004719692447 -1695.24758823252 -0.000258289806 -1695.24762576921 -0.000037536684 -1695.24763101882 -0.000005249613 -1695.24764574931 -0.000014730491 -1695.24764564387 0.000000105444 -1695.24764596689 -0.000000323023 -1695.24764620027 -0.000000233376 -1695.24764623808 -0.000000037811 -1695.24764623953 -0.000000001457 -1695.24764623967 -0.000000000133 -1695.24764623964 0.000000000023 -1695.24764623967 -0.000000000023 -1695.24764624 20 1.690982958717e+03 -7.501313480020e+03 2.361828781733e+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= 402653184 MDV= 11402086 LenX= 11402086 LenY= 11345949 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. 2.65064711e+00 4.70149161e-02 1.01376164e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 17 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012854201 -0.046222391 0.004218977 0.057295370 0.016311038 0.105891732 -0.136343779 0.115372707 -0.042656854 0.029756476 -0.155317663 -0.105259827 0.029602108 0.007865506 -0.000701334 -0.067448856 0.025108253 0.001011639 -0.001416510 0.013177908 -0.017174006 -0.010075683 -0.015776497 0.043439828 -0.001906843 0.003238045 0.002976330 -0.006203976 -0.003044746 0.011170097 0.011379827 -0.007848496 0.010388158 0.000459495 0.001902591 -0.000734127 0.035395231 0.037481507 0.002055339 0.003063573 0.026323651 -0.000710537 0.008841360 0.001852279 -0.000585870 -0.003536954 0.004128566 -0.000961679 -0.014693524 0.008452687 -0.000028597 0.006795021 0.001000051 -0.000659514 0.043863741 -0.020878113 -0.000901047 -0.000878424 0.000208307 -0.002646499 -0.000767665 0.001992310 0.000079145 0.002160771 -0.003646764 -0.003548720 -0.001040858 -0.001236263 0.000419090 -0.000914808 -0.000422699 0.000696776 -0.000849331 -0.000389313 -0.000606765 -0.003018867 -0.003094465 0.002578637 -0.002329973 -0.001606649 -0.000496732 0.004025923 -0.002803999 0.000233171 0.005191842 0.002745569 -0.000946184 -0.000416388 -0.002330549 0.005912776 -0.001185586 -0.004382249 -0.004652090 -0.004047926 0.013050027 -0.002220802 0.010147687 -0.006613368 -0.005862478 -0.003756674 -0.004596777 0.000281965 0.155317663 0.031780777 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1695.32958235867 -1695.32960122019 -0.000018861515 -1695.32959279707 0.000008423118 -1695.32960201723 -0.000009220166 -1695.32960228077 -0.000000263538 -1695.32960234634 -0.000000065570 -1695.32960235403 -0.000000007688 -1695.32960235450 -0.000000000469 -1695.32960235460 -0.000000000100 -1695.32960235453 0.000000000074 -1695.32960235 10 1.689091333763e+03 -7.399196242951e+03 2.312220880336e+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= 402653184 MDV= 11402086 LenX= 11402086 LenY= 11345949 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. (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 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 -100.737892 -88.316798 -18.820929 -18.775444 -18.771692 -18.771387 -14.040061 -14.036099 -10.049316 -9.998088 -9.989826 -9.975535 -9.954512 -9.951787 -9.935537 -9.934732 -9.918995 -9.912497 -9.896938 -9.216747 -7.907176 -7.042496 -7.028836 -7.028371 -5.926671 -5.925818 -5.924395 -1.025930 -0.987538 -0.945725 -0.893015 -0.889108 -0.831840 -0.824035 -0.795453 -0.745094 -0.727191 -0.707113 -0.665882 -0.646231 -0.621756 -0.600218 -0.564170 -0.559276 -0.540827 -0.512240 -0.488825 -0.484152 -0.463405 -0.456944 -0.451273 -0.446883 -0.436295 -0.425274 -0.417230 -0.413199 -0.403324 -0.396634 -0.392202 -0.378027 -0.373859 -0.368102 -0.352162 -0.345015 -0.339940 -0.316947 -0.315653 -0.310710 -0.306326 -0.302751 -0.295798 -0.284754 -0.278241 -0.259409 -0.256386 -0.249101 -0.244681 -0.241021 -0.237715 -0.199964 -0.107003 -0.095990 -0.071490 -0.049898 -0.029241 -0.011762 -0.000230 0.016997 0.031368 0.048553 0.058697 0.067175 0.072602 0.089729 0.090360 0.110466 0.119452 0.122719 0.128582 0.131657 0.132973 0.155537 0.162876 0.163629 0.168902 0.170940 0.184010 0.192363 0.204378 0.207865 0.216195 0.223328 0.236207 0.239347 0.245233 0.255429 0.266646 0.268039 0.270091 0.285956 0.291298 0.295191 0.300982 0.305726 0.317129 0.331899 0.338221 0.342687 0.352457 0.358299 0.369493 0.377910 0.382067 0.384835 0.390563 0.395081 0.409501 0.414080 0.427325 0.439841 0.445841 0.457869 0.465304 0.470274 0.474704 0.477490 0.494027 0.509184 0.522471 0.535008 0.553371 0.559257 0.576725 0.590189 0.594584 0.611827 0.620555 0.632437 0.647558 0.659207 0.670145 0.683660 0.696034 0.717076 0.722586 0.735789 0.764108 0.772178 0.780756 0.791057 0.811371 0.822167 0.832046 0.836601 0.854049 0.872308 0.881074 0.898909 0.915414 0.937328 0.943276 0.955846 0.956299 0.967740 0.993400 1.001542 1.009166 1.050873 1.066141 1.072299 1.078040 1.087450 1.103015 1.113828 1.116169 1.121523 1.135523 1.151409 1.181292 1.221773 1.276016 1.304919 1.390114 1.406048 1.435021 1.513508 1.556750 1.588644 1.713147 5.038884 5.055077 5.090878 5.860780 5.884586 5.923551 7.356555 8.848145 22.232688 22.470534 22.485973 22.565049 22.569706 22.578492 22.623269 22.646717 22.672067 22.695139 22.773267 31.374708 31.518890 41.419451 41.443952 41.452339 41.533905 191.598810 217.753481 137.016830 121.098433 29.116256 29.117020 29.118816 29.118589 22.045821 22.047487 15.956401 15.954905 15.955695 15.952721 15.958820 15.953483 15.953081 15.953001 15.957587 15.958919 15.957634 21.398412 18.408294 20.479434 20.497086 20.498330 17.470852 17.476302 17.477921 2.507565 2.561047 2.849296 1.839142 2.837967 2.089075 2.057666 2.192714 1.463317 1.950111 1.731465 1.528094 2.362629 1.864227 1.617663 1.574452 1.858837 1.429759 1.632093 1.567484 1.416698 1.826580 1.523117 0.888554 2.180563 1.874850 1.744564 2.261418 1.355316 1.156585 2.441312 1.158318 1.263583 1.825884 1.431188 1.526830 2.062880 1.145618 1.411663 1.853012 1.229706 2.291265 1.104897 1.300464 2.310247 1.970608 1.865655 2.009208 2.267638 2.441092 2.366096 2.028406 1.599116 1.864232 3.241720 1.995769 2.832842 2.606105 2.318392 2.944395 2.733324 1.593556 1.340695 1.327639 1.079905 1.156624 1.433003 1.662627 1.345711 1.318337 1.439969 1.546439 1.298377 1.796979 2.076060 1.347819 0.856419 1.403949 1.243352 1.451949 1.501973 1.745413 1.934264 1.660500 1.283146 1.627823 1.219708 1.655058 1.163396 1.548889 1.174679 1.940374 1.259845 1.448587 1.445058 1.427625 1.651547 1.992441 1.717246 1.466718 1.995202 1.610483 2.052667 2.029022 2.078912 2.669015 1.529264 2.054524 1.984738 2.462202 1.924739 1.989545 2.139887 2.304272 2.456693 2.004401 2.568054 2.210008 1.989819 2.146609 2.727260 2.352503 2.172360 2.480021 2.223169 2.399902 3.286433 2.889607 2.345122 2.396404 2.461882 2.521766 2.127609 2.564202 2.754363 2.527409 2.682528 2.868286 2.740473 2.671339 2.505379 2.629731 2.638719 2.958601 2.860511 3.048794 2.587682 2.664083 2.807271 2.920548 2.919378 2.972139 2.775157 2.980941 3.078415 3.136355 3.047484 2.990979 2.415066 2.875027 3.204701 2.624341 3.096798 2.690470 3.066143 2.649455 3.173308 2.597803 3.146713 2.820724 3.162110 2.748171 3.055101 3.174984 2.853504 3.580681 3.967769 3.502648 3.750391 4.672444 4.787096 5.190995 13.824856 13.873921 13.880917 16.510264 16.578639 16.513095 29.741947 34.883492 57.410385 57.405483 57.413662 57.404719 57.404151 57.408964 57.389541 57.372419 57.394049 57.401012 57.386199 80.077839 80.070515 105.856252 105.853062 105.853054 105.841232 495.383945 562.006138 1.689091333763D+03 PT5081.600S 2017-11-19T21:02:16.000+01:00 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 Cl S O O O O N N C 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 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0.73648 0.93908 0.98021 1.21061 0.10273 0.17681 0.48306 1.15963 0.83079 0.85659 0.86072 1.09027 1.00179 0.89132 0.42477 0.29095 0.30580 1.17429 0.81421 0.72212 0.63897 0.85812 0.87703 0.92558 0.06375 0.14736 0.20266 1.17431 0.81426 0.73180 0.63346 0.79469 0.88633 0.95299 0.03592 0.11375 0.20164 1.17436 0.81401 0.76723 0.24414 0.85642 0.92561 0.80227 -0.14153 -0.26623 0.18357 1.17430 0.81430 0.72421 0.60856 0.84793 0.88209 0.92292 0.04392 0.13526 0.18453 1.17441 0.81381 0.74515 0.57871 0.82825 0.89695 0.85165 -0.16482 -0.02107 0.23433 1.17436 0.81388 0.72695 0.79261 0.93406 0.74780 0.87946 0.07020 -0.00745 0.25017 1.17429 0.81397 0.74581 0.59863 0.94715 0.90589 0.78256 0.14850 0.12228 0.24647 1.17433 0.81389 0.75361 0.45092 0.93056 0.88355 0.80163 -0.29216 -0.08431 0.23632 1.17432 0.81395 0.74759 0.61079 0.97012 0.89316 0.76652 0.18174 0.08006 0.20805 1.17425 0.81437 0.72461 0.68763 0.88613 0.89659 0.91969 0.16906 0.18999 0.22410 1.17463 0.81382 0.80530 0.24585 0.80539 0.91004 0.72701 0.09551 0.14555 0.17570 0.51192 0.27867 0.51205 0.27979 0.51312 0.26728 0.51306 0.26714 0.51346 0.28780 0.51342 0.28760 0.49031 0.19366 0.51088 0.18964 0.49741 0.16728 0.51078 0.26670 0.51049 0.27800 0.51046 0.27734 0.48406 0.17077 0.48592 0.18221 0.47108 0.13981 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 Cl S O O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.016960 0.935696 -0.534817 -0.513012 -0.446670 -0.232681 -0.430908 -0.712630 -0.424091 -0.339134 0.640158 -0.338024 0.062640 -0.382046 -0.485557 0.331658 -0.446286 -0.686423 0.101204 0.209410 0.208163 0.219606 0.219797 0.198734 0.198983 0.316023 0.299479 0.335313 0.222521 0.211507 0.212195 0.345165 0.331870 0.389117 0.00000 3.13034539e+00 -1.94874847e-01 1.02452937e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.9565 -0.4953 2.6041 8.3865 -132.5385 -119.5471 -129.8116 7.3275 -12.5136 -9.5463 -5.2394 7.7520 -2.5125 7.3275 -12.5136 -9.5463 189.3262 115.6510 -14.2435 44.5447 -19.9363 51.2208 11.8394 28.1670 21.6027 35.7029 -7970.1963 -2666.3106 -331.4686 80.1983 -216.4770 107.9504 -23.0107 1.1645 76.4090 -1891.8123 -1311.4195 -569.0747 -116.9698 -106.5786 -15.6337 0 -1695.3296024 6.486E-9 2.842E-5 -3.8953717,5.7633889,-1.8680172,5.4478393,-9.3035367,-7.0974222 C01 [X(C11H15Cl1N2O4S1)] 3.1303454 -0.1948748 1.0245294 @ 0.000004287 -0.000072525 -0.000003474 -0.000036584 -0.000030807 -0.000024531 0.000031426 -0.000023176 -0.000007810 -0.000015995 0.000035731 0.000045110 -0.000035276 -0.000004181 -0.000006583 0.000010838 0.000019123 -0.000003094 -0.000021009 -0.000012411 -0.000030019 -0.000068495 -0.000053029 -0.000024898 0.000009736 -0.000005492 -0.000026190 -0.000001149 0.000000220 -0.000014185 0.000048180 -0.000064608 -0.000024953 -0.000008987 -0.000001361 0.000004811 0.000056777 -0.000019229 0.000028018 -0.000041962 0.000171354 -0.000003848 -0.000027570 0.000022765 0.000007027 0.000014219 -0.000004365 0.000001644 -0.000015096 -0.000015732 -0.000021303 -0.000006165 -0.000005219 0.000003869 0.000026856 -0.000034998 0.000017461 -0.000000291 0.000002681 0.000011242 0.000002597 -0.000008323 0.000005079 0.000005609 0.000011471 0.000014875 -0.000009757 -0.000001975 0.000009071 0.000001808 -0.000000751 0.000001230 0.000003262 0.000000433 0.000004170 0.000004265 0.000013199 0.000033832 0.000002974 0.000004218 0.000010147 -0.000001161 0.000008076 -0.000001500 -0.000007435 -0.000005947 0.000000433 0.000001166 0.000005132 -0.000007249 0.000002485 0.000003312 0.000009830 0.000051996 0.000004296 -0.000016442 0.000012698 0.000055920 0.000006436 0.000005754 0.000006199 0.000001795 291.64669999999984 AuxInfo=1/0/N:18,12,9,10,15,17,16,11,13,14,19,1,8,7,5,6,3,4,2/E:(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1,18.1/rA:34ClSO1O1OO1NNCCC3CC3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;s2;s2;;;;s2;;s7s9;s7;s9;s2;s1s11s13;s11;s15;s13s16;s12;s5s6s16;s9;s9;s10;s10;s12;s12;s7;s15;s17;s18;s18;s18;s8;s8;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000211318 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C11H15ClN2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 291.64669999999984 0 1 AuxInfo=1/0/N:18,12,9,10,15,17,16,11,13,14,19,1,8,7,5,6,3,4,2/E:(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1,18.1/rA:34ClSO1O1OO1NNCCC3CC3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;s2;s2;;;;s2;;s7s9;s7;s9;s2;s1s11s13;s11;s15;s13s16;s12;s5s6s16;s9;s9;s10;s10;s12;s12;s7;s15;s17;s18;s18;s18;s8;s8;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22512.inp" -scrdir="/scratch/" chk=000211318-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 000211318 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000218 0.000039 0.044634 0.013742 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.602786e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1702.5544143383 236 540 236 80 80 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 0 291.64669999999984 AuxInfo=1/0/N:18,12,9,10,15,17,16,11,13,14,19,1,8,7,5,6,3,4,2/E:(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1,18.1/rA:34ClSO1O1OO1NNCCC3CC3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;s2;s2;;;;s2;;s7s9;s7;s9;s2;s1s11s13;s11;s15;s13s16;s12;s5s6s16;s9;s9;s10;s10;s12;s12;s7;s15;s17;s18;s18;s18;s8;s8;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.382301 0.000000 4.953525 1.626271 0.000000 3.307077 1.622516 2.833670 0.000000 6.798303 6.491477 6.479868 7.492452 0.000000 6.913449 5.448415 4.909167 6.617605 2.322827 0.000000 3.024415 5.355432 6.544540 5.677047 5.031684 6.136743 0.000000 3.441320 1.834172 2.754963 2.830649 7.376393 6.473266 5.708548 0.000000 5.056191 7.798269 9.019898 7.974776 6.444255 8.080476 2.475436 8.020350 0.000000 4.475712 6.720431 7.792057 7.085302 4.946371 6.540408 1.469426 7.094737 1.540657 0.000000 2.792118 4.242384 5.278617 4.789160 4.185485 4.914248 1.380045 4.796272 3.799148 2.515419 0.000000 6.589441 9.208760 10.342056 9.437198 6.894382 8.813219 3.854969 9.464861 1.545468 2.562537 5.064346 0.000000 2.820999 1.903915 2.825374 2.897698 4.812056 4.285539 3.724455 2.908358 6.199264 4.976310 2.460951 7.519543 0.000000 1.822152 2.906027 4.142142 3.433399 5.022639 5.118174 2.451454 3.483515 4.909649 3.826297 1.433517 6.303709 1.398800 0.000000 4.107576 4.691167 5.327676 5.479716 2.759023 3.696492 2.455932 5.430403 4.470115 2.957598 1.427083 5.432933 2.789619 2.435619 0.000000 4.629392 4.126646 4.363684 5.143166 2.406790 2.444024 3.743096 5.058766 5.876426 4.368122 2.474422 6.829693 2.405627 2.807580 1.410558 0.000000 4.139780 2.795547 2.956622 3.952477 3.704150 2.889027 4.267567 3.880924 6.646976 5.238159 2.887566 7.788253 1.400198 2.456817 2.463204 1.416844 0.000000 7.457456 10.350665 11.588598 10.446496 8.437529 10.335290 5.044163 10.502158 2.568752 3.941082 6.354474 1.543382 8.767508 7.473155 6.882423 8.290049 9.167907 0.000000 6.119075 5.270020 5.113660 6.358348 1.405594 1.252177 4.983719 6.237116 6.842915 5.302369 3.843889 7.561359 3.759440 4.297264 2.527801 1.489983 2.486222 9.083138 0.000000 4.895462 7.777134 9.082616 7.726714 6.979927 8.492473 2.713885 8.109928 1.109221 2.176486 4.033535 2.179940 6.301289 4.976086 4.861365 6.227753 6.873600 2.796306 7.279052 0.000000 4.886070 7.806410 9.090077 8.026549 6.998688 8.510539 2.715803 7.774034 1.109282 2.177614 4.045641 2.180002 6.318588 4.988163 4.877660 6.245988 6.892539 2.801048 7.297576 1.783601 0.000000 5.022072 7.004160 7.945643 7.593973 4.564794 6.284671 2.124994 7.242732 2.180083 1.111001 2.841659 2.795886 5.201739 4.190932 2.944891 4.288763 5.285499 4.235220 5.051095 3.095305 2.530294 0.000000 5.032271 6.973910 7.939988 7.277771 4.540354 6.264332 2.124437 7.604665 2.178592 1.110976 2.827505 2.794042 5.183589 4.178965 2.922150 4.266266 5.264335 4.229565 5.028579 2.526922 3.095062 1.786445 0.000000 6.971791 9.418485 10.459279 9.825071 6.627040 8.626513 4.148496 9.577122 2.179357 2.791223 5.234031 1.108677 7.671193 6.531639 5.426477 6.780096 7.821084 2.181216 7.388500 3.093994 2.529073 2.564728 3.122876 0.000000 6.977085 9.390847 10.448423 9.580150 6.599049 8.601275 4.144086 9.847884 2.179085 2.785749 5.220329 1.108688 7.652745 6.518990 5.405642 6.756893 7.798912 2.180860 7.362792 2.532365 3.093851 3.115815 2.556791 1.776096 0.000000 2.508378 5.386671 6.745396 5.508331 6.018227 6.973735 1.021267 5.582082 2.552282 2.149132 2.065631 4.081262 4.011556 2.620885 3.361713 4.538594 4.825465 5.017341 5.870386 2.535142 2.532474 2.881806 2.884646 4.509122 4.509376 0.000000 4.978593 5.781219 6.362429 6.540256 2.367316 3.975969 2.714637 6.480126 4.156902 2.625824 2.187626 4.844686 3.880690 3.435919 1.091460 2.157655 3.438443 6.360496 2.724352 4.678994 4.693816 2.420719 2.396812 4.737011 4.715059 3.726970 0.000000 4.998798 2.874940 2.410917 4.139940 4.086841 2.599969 5.361945 4.043783 7.734946 6.310163 3.981971 8.849825 2.178406 3.446953 3.460364 2.196986 1.094430 10.246439 2.706515 7.958989 7.979557 6.313180 6.290737 8.853093 8.828856 5.902119 4.345772 0.000000 8.514968 11.325950 12.510522 11.461811 8.907252 10.930207 5.981844 11.505619 3.531327 4.756485 7.241325 2.199932 9.685383 8.430207 7.626321 9.016911 9.987698 1.104825 9.682749 3.811575 3.814988 4.918861 4.913795 2.525725 2.525628 6.046859 6.989428 11.049468 0.000000 7.388175 10.402452 11.688703 10.530773 8.901593 10.712831 5.209498 10.361426 2.836412 4.269448 6.548020 2.198678 8.897024 7.569826 7.194043 8.596576 9.390575 1.106127 9.467964 3.160610 2.615493 4.462247 4.800090 2.547468 3.107924 5.051519 6.760301 10.475393 1.786116 0.000000 7.393387 10.377155 11.678654 10.301316 8.879715 10.691581 5.205768 10.613627 2.836146 4.265421 6.536677 2.198256 8.880751 7.558678 7.177653 8.577548 9.371524 1.106081 9.446992 2.610109 3.168060 4.801544 4.449874 3.107852 2.546071 5.051839 6.744103 10.454279 1.786055 1.786465 0.000000 4.474767 2.361540 2.671094 3.435534 7.836329 6.685253 6.648718 1.033490 8.973523 7.999560 5.670520 10.391463 3.635673 4.403016 6.151905 5.604737 4.362551 11.456573 6.625390 9.105223 8.716012 8.072911 8.494405 10.449078 10.771545 6.574063 7.190984 4.284467 12.445102 11.302173 11.602618 0.000000 3.170553 2.383531 3.553032 2.788525 8.116213 7.362607 5.818619 1.032303 8.007959 7.250617 5.096699 9.503459 3.478855 3.745822 5.946665 5.760238 4.642664 10.420904 7.037135 8.001758 7.693896 7.499579 7.817120 9.695319 9.938506 5.510870 6.985846 4.915747 11.462637 10.227381 10.459663 1.733172 0.000000 7.760966 7.229954 7.039975 8.271098 0.994528 2.385900 6.016705 8.139190 7.328212 5.859162 5.176989 7.662718 5.649405 5.969111 3.749960 3.261003 4.438539 9.202299 1.964649 7.883157 7.901904 5.426266 5.403133 7.338259 7.309628 7.008194 3.329958 4.630816 9.595648 9.696807 9.674021 8.519284 8.929648 0.000000 C11H15ClN2O4S 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 0 291.64669999999984 AuxInfo=1/0/N:18,12,9,10,15,17,16,11,13,14,19,1,8,7,5,6,3,4,2/E:(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1,18.1/rA:34ClSO1O1OO1NNCCC3CC3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;s2;s2;;;;s2;;s7s9;s7;s9;s2;s1s11s13;s11;s15;s13s16;s12;s5s6s16;s9;s9;s10;s10;s12;s12;s7;s15;s17;s18;s18;s18;s8;s8;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3692306 0.1684666 0.1196288 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= 57733 LenC2= 9540 LenP2D= 29184. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.76D-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= 223 223 223 223 223 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1694.56030874812 -1693.16432682448 1.395981923641 -1694.29736741420 -1.133040589712 -1692.18298515383 2.114382260369 -1695.24506628033 -3.062081126503 -1695.21496510989 0.030101170436 -1695.20984297011 0.005122139782 -1695.32680631070 -0.116963340585 -1695.32831654898 -0.001510238285 -1695.32919600975 -0.000879460770 -1695.32932270460 -0.000126694847 -1695.32933669241 -0.000013987807 -1695.32958612048 -0.000249428078 -1695.32958328352 0.000002836965 -1695.32958659071 -0.000003307188 -1695.32958646442 0.000000126283 -1695.32958676421 -0.000000299783 -1695.32958678276 -0.000000018556 -1695.32958678442 -0.000000001656 -1695.32958678460 -0.000000000179 -1695.32958678459 0.000000000011 -1695.32958678464 -0.000000000050 -1695.32958678 22 1.689091375502e+03 -7.399196300462e+03 2.312220923837e+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=397728711. 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= 1.25D-14 1.00D-09 XBig12= 5.37D+02 1.15D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 2.69D+02 3.02D+00. 102 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 9.98D-01 1.03D-01. 102 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 1.64D-03 4.10D-03. 77 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 4.36D-07 6.98D-05. 15 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 2.72D-11 3.62D-07. 3 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 3.60D-15 7.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 503 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 246.101 -3.094 224.777 -2.394 -0.082 110.646 436.185 -47.400 468.285 -0.737 20.037 220.529 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2341.700S 2017-11-19T21:12:06.000+01:00 -100.73788 -88.31680 -18.82093 -18.77545 -18.77169 -18.77139 -14.04006 -14.03610 -10.04932 -9.99809 -9.98982 -9.97553 -9.95451 -9.95178 -9.93554 -9.93473 -9.91899 -9.91250 -9.89694 -9.21674 -7.90718 -7.04249 -7.02883 -7.02836 -5.92667 -5.92582 -5.92440 -1.02593 -0.98754 -0.94573 -0.89301 -0.88911 -0.83184 -0.82404 -0.79545 -0.74509 -0.72719 -0.70711 -0.66588 -0.64623 -0.62176 -0.60022 -0.56417 -0.55928 -0.54083 -0.51224 -0.48883 -0.48415 -0.46341 -0.45694 -0.45127 -0.44688 -0.43630 -0.42527 -0.41723 -0.41320 -0.40332 -0.39664 -0.39220 -0.37803 -0.37386 -0.36810 -0.35216 -0.34502 -0.33994 -0.31694 -0.31565 -0.31071 -0.30632 -0.30275 -0.29580 -0.28475 -0.27824 -0.25941 -0.25639 -0.24910 -0.24468 -0.24102 -0.23771 -0.19996 -0.10700 -0.09599 -0.07149 -0.04990 -0.02924 -0.01177 -0.00023 0.01699 0.03137 0.04856 0.05870 0.06717 0.07260 0.08973 0.09036 0.11047 0.11945 0.12272 0.12858 0.13166 0.13297 0.15554 0.16288 0.16363 0.16890 0.17094 0.18401 0.19236 0.20438 0.20787 0.21620 0.22333 0.23621 0.23936 0.24524 0.25543 0.26665 0.26804 0.27009 0.28597 0.29130 0.29519 0.30098 0.30573 0.31712 0.33190 0.33823 0.34269 0.35244 0.35831 0.36950 0.37790 0.38205 0.38484 0.39055 0.39508 0.40950 0.41409 0.42733 0.43985 0.44584 0.45787 0.46530 0.47028 0.47471 0.47750 0.49404 0.50918 0.52247 0.53501 0.55337 0.55925 0.57671 0.59019 0.59459 0.61182 0.62054 0.63244 0.64756 0.65921 0.67015 0.68366 0.69603 0.71708 0.72259 0.73579 0.76412 0.77218 0.78075 0.79106 0.81137 0.82216 0.83205 0.83661 0.85406 0.87230 0.88107 0.89891 0.91541 0.93733 0.94328 0.95585 0.95629 0.96774 0.99341 1.00154 1.00917 1.05087 1.06614 1.07230 1.07804 1.08746 1.10301 1.11385 1.11617 1.12155 1.13553 1.15140 1.18130 1.22178 1.27603 1.30494 1.39012 1.40605 1.43503 1.51351 1.55675 1.58865 1.71314 5.03889 5.05508 5.09086 5.86077 5.88459 5.92356 7.35655 8.84816 22.23269 22.47053 22.48598 22.56505 22.56971 22.57849 22.62327 22.64672 22.67207 22.69514 22.77327 31.37471 31.51889 41.41945 41.44395 41.45234 41.53390 191.59881 217.75349 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 Cl S O O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.016971 0.935687 -0.534801 -0.513014 -0.446661 -0.232680 -0.430843 -0.712628 -0.424065 -0.339139 0.640113 -0.338016 0.062597 -0.382020 -0.485616 0.331651 -0.446152 -0.686425 0.101186 0.209402 0.208156 0.219600 0.219782 0.198728 0.198980 0.316019 0.299481 0.335264 0.222521 0.211510 0.212196 0.345169 0.331876 0.389114 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 Cl S O O O O N N C C C C C C C C C C C -0.016971 0.935687 -0.534801 -0.513014 -0.057547 -0.232680 -0.114823 -0.035584 -0.006508 0.100243 0.640113 0.059693 0.062597 -0.382020 -0.186135 0.331651 -0.110888 -0.040198 0.101186 0.00000 3.11377321e+00 -3.58879908e-01 1.03038610e+00 2.46101022e+02 -3.09365180e+00 2.24776964e+02 -2.39428869e+00 -8.21307678e-02 1.10645887e+02 -3.4217 -0.0016 -0.0014 0.0008 5.9719 6.4720 26.9937 48.0636 50.0303 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 26.9675 48.0555 50.0238 52.0434 55.2902 69.9752 100.0990 109.2242 116.5783 138.4113 150.6798 152.3496 184.5580 188.5604 192.2881 234.3125 235.4110 243.4935 248.6851 279.6353 294.4639 303.4486 337.7607 353.9722 390.1873 424.8594 444.8037 454.1280 481.7434 498.9917 510.9719 572.0185 574.8096 613.8267 625.3661 636.3607 728.8516 736.0192 741.0992 757.8869 796.9608 803.8999 815.1292 897.7384 901.2525 917.8332 925.7495 944.6195 954.4856 998.8559 1025.8277 1040.3001 1074.8991 1079.6965 1096.9050 1119.5739 1147.0884 1154.5477 1186.9899 1222.1270 1266.2046 1282.8980 1291.0218 1296.8297 1314.0224 1342.7318 1361.5571 1377.4384 1396.5385 1441.9240 1446.7492 1468.4229 1474.2175 1480.3292 1485.9490 1497.6656 1503.8959 1527.7166 1565.6801 1616.2192 1650.9757 2938.2727 2965.3430 2976.0351 2978.0173 2979.1073 3010.6073 3039.7534 3074.6627 3079.2600 3162.7722 3192.6280 3373.8523 3533.0020 3544.7032 3545.4897 5.8470 2.5624 4.6279 3.1936 6.2972 5.4568 5.7782 8.3624 2.5367 2.3881 2.8135 2.4017 4.7203 6.2777 7.5788 1.1323 4.0326 4.6063 5.5188 3.5935 14.6109 7.0987 8.0034 4.0533 5.5131 6.9978 1.1201 3.6611 5.6922 5.9023 3.0812 5.0740 5.2526 1.4310 4.9073 5.5851 5.8426 1.3950 1.9710 3.6480 2.2081 1.1479 13.4616 2.0267 1.4516 4.0676 1.5967 1.1680 5.1492 6.0400 3.7268 2.9892 1.5905 2.2772 2.3906 1.9862 2.0484 1.5811 1.8879 1.3028 1.3517 1.1446 1.0622 1.6618 2.1196 1.7504 2.1487 2.2151 1.2177 3.2274 3.4044 1.0733 1.0665 1.0415 1.0741 1.2160 2.4926 1.0892 4.9923 7.6121 8.8627 1.0572 1.0586 1.0594 1.0363 1.1032 1.1010 1.1046 1.1010 1.0993 1.0920 1.0913 1.0412 1.0642 1.1008 1.0767 0.0025 0.0035 0.0068 0.0051 0.0113 0.0157 0.0341 0.0588 0.0203 0.0270 0.0376 0.0328 0.0947 0.1315 0.1651 0.0366 0.1317 0.1609 0.2011 0.1656 0.7464 0.3851 0.5380 0.2992 0.4945 0.7442 0.1306 0.4449 0.7783 0.8659 0.4740 0.9782 1.0225 0.3177 1.1307 1.3326 1.8287 0.4452 0.6378 1.2345 0.8263 0.4371 5.2699 0.9624 0.6947 2.0189 0.8062 0.6141 2.7640 3.5505 2.3106 1.9060 1.0827 1.5641 1.6947 1.4668 1.5880 1.2418 1.5672 1.1464 1.2768 1.1099 1.0431 1.6466 2.1563 1.8594 2.3469 2.4762 1.3993 3.9536 4.1983 1.3635 1.3656 1.3447 1.3973 1.6069 3.3215 1.4977 7.2103 11.7153 14.2331 5.3777 5.4844 5.5281 5.4148 5.7686 5.8798 6.0137 6.1324 6.1415 6.4357 6.5536 6.9826 7.8264 8.1491 7.9741 0.6835 0.2293 2.3970 0.5630 0.7290 0.4752 2.4169 0.0265 0.7747 12.7030 3.0538 13.7921 1.9605 1.2636 2.9129 0.0868 10.0861 0.6012 2.2400 0.0916 0.2659 2.6286 1.9874 10.6821 26.6041 81.0922 75.2575 166.2811 12.6429 22.0256 8.6221 25.0481 28.5072 111.6714 16.8250 10.5198 4.1530 40.6802 8.7734 54.8656 80.1132 0.5064 107.8879 8.8652 4.1576 66.5455 27.1277 0.1442 43.5712 53.0897 18.5175 257.0625 25.1324 1.0512 10.5643 6.9365 131.8176 0.7082 3.7620 0.0137 10.8000 0.2554 0.3120 24.5205 121.5031 10.3215 1.1840 45.4688 6.8969 25.7105 18.4426 6.7833 1.4068 13.7392 24.0954 121.7135 120.9563 31.1953 78.9812 362.6848 169.1210 37.3394 3.3304 63.1513 38.6382 17.7980 0.9345 48.4144 78.1779 45.1878 31.4784 4.0490 31.0923 51.4693 24.0321 48.3709 17 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.17 0.01 0.00 -0.09 0.00 0.00 -0.21 0.10 -0.03 -0.06 0.00 0.00 0.09 0.00 0.00 -0.06 0.00 0.00 0.18 -0.12 0.03 -0.07 0.00 0.00 -0.03 0.00 0.00 0.11 0.00 0.00 0.13 0.00 0.00 -0.16 0.00 0.00 0.02 0.00 0.00 0.10 0.00 0.00 0.11 0.00 0.00 0.04 0.00 0.00 -0.02 0.00 -0.01 -0.31 0.00 0.00 0.01 -0.10 0.02 -0.03 0.09 -0.02 -0.03 0.08 -0.03 0.14 -0.07 0.04 0.14 0.10 -0.03 -0.15 -0.09 0.02 -0.15 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