Gaussian 09 GINC-KIMIK2079 CBGUSER 000186193 EM64L-G09RevD.01 9-Oct-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 294.67326099999985 0 1 AuxInfo=1/0/N:9,14,8,11,15,16,12,13,7,17,10,1,6,5,4,3,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,15.4,16.1/rA:33ClSS1P4OOCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s2s3;s4;s4;s2;s7;s8;s5;s6;s10;s10;s11;s12;s13;s1s15s16;s7;s7;s8;s8;s9;s9;s9;s11;s11;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18925.inp" -scrdir="/scratch/" chk=000186193.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 000186193 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 35 32 32 31 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 4 7 4 5 6 10 11 8 18 19 9 20 21 22 23 24 12 13 14 25 26 15 27 16 28 29 30 31 17 32 17 33 1.7245 2.0637 1.8462 1.9005 1.6821 1.6493 1.3928 1.4658 1.5222 1.1083 1.1076 1.5284 1.111 1.1108 1.0966 1.097 1.0963 1.4026 1.403 1.5167 1.1076 1.1059 1.3958 1.0911 1.3957 1.0893 1.0965 1.0977 1.0997 1.399 1.0912 1.3987 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 2 2 2 3 3 5 4 4 2 2 2 8 8 18 7 7 7 9 9 20 8 8 8 22 22 23 5 5 12 6 6 6 14 14 25 10 10 15 10 10 16 11 11 11 29 29 30 12 12 17 13 13 17 1 1 15 2 4 4 4 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 7 3 5 6 5 6 6 10 11 8 18 19 18 19 19 9 20 21 20 21 21 22 23 24 23 24 24 12 13 13 14 25 26 25 26 26 15 27 27 16 28 28 29 30 31 30 31 31 17 32 32 17 33 33 15 16 16 102.8738 121.5232 95.8388 100.2606 116.6253 117.6671 100.7881 116.5598 118.245 105.0915 109.9511 110.2891 111.8627 111.8786 107.7739 110.5632 110.7492 110.7736 109.3464 109.4 105.8918 111.8085 110.9034 111.8549 107.2269 107.534 107.268 119.1235 118.0284 122.6322 102.6753 109.1152 109.6325 112.1289 112.2829 110.6732 118.4116 120.5329 121.0555 118.5379 120.1999 121.2565 111.3139 111.558 111.0073 108.201 107.9522 106.608 119.0896 120.3912 120.5192 118.9697 120.5275 120.5027 118.8528 118.789 122.3582 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 4 4 4 2 3 6 2 3 5 4 4 4 4 4 2 2 2 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 5 5 13 13 5 5 12 12 6 6 6 25 25 25 26 26 26 10 10 27 27 10 10 28 28 12 12 32 32 13 13 33 33 2 2 2 2 2 2 4 4 4 4 4 4 5 5 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 4 4 4 7 7 7 5 5 5 6 6 6 10 10 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 3 5 6 8 18 19 10 10 10 11 11 11 12 13 14 25 26 9 20 21 9 20 21 9 20 21 22 23 24 22 23 24 22 23 24 15 27 15 27 16 28 16 28 29 30 31 29 30 31 29 30 31 17 32 17 32 17 33 17 33 1 16 1 16 1 15 1 15 179.9301 -53.8276 48.2784 -178.3436 61.1124 -57.6015 -177.9817 -48.2511 80.3783 155.4515 21.4369 -106.516 90.2214 -94.9755 177.8492 -63.0348 58.3198 -179.7255 -58.3607 58.8256 -60.4511 60.9137 178.1 60.5846 -178.0506 -60.8643 60.3147 179.9374 -60.3568 -61.8765 57.7462 177.452 -177.4279 -57.8052 61.9006 174.7506 -5.197 0.1985 -179.7491 -174.6211 4.5264 -0.0124 179.1351 176.8676 -62.1583 56.5869 59.8801 -179.1458 -60.4005 -65.4653 55.5088 174.254 -0.1297 179.8058 179.8176 -0.2469 -0.2366 179.6432 -179.3747 0.5051 179.935 -0.122 -0.0004 179.9426 -179.7473 0.3097 0.3729 -179.5702 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 198 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 33 33 33 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= 11325 NPrTT= 53702 LenC2= 9599 LenP2D= 28490. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.72D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00165 0.00215 0.00247 0.00381 0.00448 0.00545 0.00667 0.01091 0.01826 0.02075 0.02100 0.02107 0.02112 0.02120 0.02122 0.02130 0.02153 0.02181 0.03805 0.04930 0.05178 0.05305 0.05479 0.05504 0.05587 0.05632 0.05749 0.05828 0.08080 0.10167 0.11124 0.11292 0.11639 0.12008 0.13492 0.13561 0.13944 0.15658 0.15849 0.15979 0.15996 0.16000 0.16007 0.16030 0.16049 0.16091 0.16205 0.16557 0.17823 0.19803 0.21447 0.22008 0.22061 0.22519 0.22910 0.23157 0.23974 0.24785 0.25003 0.25297 0.26070 0.26605 0.30020 0.30331 0.30841 0.32429 0.32500 0.32552 0.32789 0.32883 0.32949 0.33285 0.33764 0.33996 0.34038 0.34087 0.34224 0.34428 0.34667 0.34698 0.34774 0.34968 0.36097 0.36626 0.38375 0.41623 0.42012 0.44345 0.45423 0.45693 0.45904 0.46610 0.48359 RFO step: Lambda=-1.02312387D-07. 1 2 3 0.00227197 0.00000367 0.00000000 0.00000263 0.00000013 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 3.44680 4.26002 3.62162 3.88601 3.34371 3.31217 2.68760 2.82228 2.90758 2.07984 2.08251 2.92396 2.09129 2.09143 2.08905 2.08752 2.08940 2.66843 2.67182 2.88390 2.09230 2.09025 2.66892 2.06663 2.66784 2.06659 2.08942 2.08494 2.08499 2.66241 2.06634 2.66353 2.06679 1.72941 2.05010 1.70910 1.83792 2.09425 2.03101 1.67969 2.11817 2.05705 1.89229 1.86502 1.87236 1.95843 1.95624 1.91503 1.93017 1.91556 1.91899 1.91330 1.91602 1.86881 1.93998 1.92916 1.94192 1.88312 1.88426 1.88317 2.05922 2.10416 2.11728 1.85409 1.89852 1.89993 1.95045 1.95672 1.90233 2.08550 2.08690 2.11078 2.08197 2.08674 2.11446 1.91284 1.93373 1.93728 1.89072 1.89152 1.89663 2.07418 2.10489 2.10410 2.07724 2.10422 2.10172 2.07690 2.07611 2.13017 -3.13321 -0.86645 0.85679 -3.09499 1.07380 -0.97899 -3.12986 -0.89296 1.29529 1.62807 -0.67599 -2.90972 1.90520 -1.31164 3.05488 -1.12621 0.94457 -3.13716 -1.02406 1.02727 -1.08144 1.03165 3.08298 1.08257 -3.08751 -1.03618 1.04119 3.13183 -1.05940 -1.07325 1.01739 3.10935 -3.12148 -1.03085 1.06111 3.05850 -0.08029 -0.00725 3.13715 -3.06083 0.08614 0.00298 -3.13323 3.12714 -1.07051 1.03840 1.05898 -3.13868 -1.02977 -1.08272 1.00281 3.11172 0.00665 -3.13973 -3.13778 -0.00099 0.00175 3.13940 3.13787 -0.00766 3.13931 -0.00201 0.00251 -3.13881 3.13964 -0.00223 0.00198 -3.13989 0.00000 -0.00003 -0.00001 0.00009 -0.00011 -0.00001 0.00002 -0.00005 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00004 -0.00004 -0.00003 0.00002 0.00001 0.00005 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00003 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00000 -0.00002 0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00003 0.00000 -0.00003 0.00018 0.00027 0.00027 0.00103 0.00092 0.00098 -0.00044 -0.00040 -0.00043 -0.00011 0.00002 0.00005 0.00075 0.00084 0.00006 0.00000 0.00022 0.00061 0.00059 0.00054 0.00071 0.00070 0.00064 0.00067 0.00066 0.00060 0.00011 0.00009 0.00008 0.00008 0.00006 0.00005 0.00011 0.00009 0.00009 0.00010 0.00019 0.00001 0.00010 -0.00010 0.00008 0.00000 0.00017 0.00018 0.00011 0.00027 0.00003 -0.00004 0.00012 0.00019 0.00012 0.00028 0.00001 0.00002 -0.00008 -0.00007 -0.00003 0.00007 -0.00021 -0.00011 -0.00012 -0.00005 -0.00013 -0.00005 0.00013 0.00006 0.00004 -0.00004 -0.00007 0.00002 -0.00004 0.00015 -0.00029 0.00006 0.00008 -0.00010 -0.00004 0.00002 -0.00002 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00004 0.00001 0.00007 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00004 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00006 0.00014 0.00012 -0.00034 -0.00017 -0.00001 0.00025 0.00024 -0.00035 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00011 -0.00006 -0.00004 -0.00001 -0.00002 0.00001 -0.00002 0.00003 0.00001 0.00000 -0.00002 -0.00019 0.00015 0.00002 0.00001 -0.00014 0.00013 -0.00006 0.00007 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 -0.00002 0.00004 -0.00001 0.00002 0.00005 -0.00002 -0.00004 0.00001 0.00003 -0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00004 -0.00002 -0.00002 -0.00024 -0.00027 -0.00004 0.00059 0.00056 0.00059 -0.00047 -0.00028 -0.00019 -0.00059 -0.00047 -0.00044 0.00116 0.00094 -0.00324 -0.00338 -0.00340 0.00024 0.00028 0.00028 0.00027 0.00031 0.00031 0.00024 0.00027 0.00027 0.00027 0.00027 0.00025 0.00015 0.00016 0.00013 0.00020 0.00021 0.00018 -0.00009 -0.00019 0.00012 0.00002 0.00014 0.00008 -0.00009 -0.00015 -0.00043 -0.00046 -0.00040 -0.00024 -0.00026 -0.00021 -0.00023 -0.00025 -0.00020 -0.00010 -0.00004 0.00000 0.00006 0.00003 -0.00012 0.00009 -0.00006 0.00020 0.00005 0.00014 -0.00001 -0.00017 -0.00002 -0.00002 0.00013 -0.00010 -0.00013 -0.00008 0.00018 -0.00050 0.00007 0.00009 -0.00014 -0.00001 0.00000 0.00001 -0.00005 0.00003 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00002 0.00003 -0.00004 -0.00002 0.00000 -0.00001 0.00001 -0.00004 0.00005 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00004 0.00006 0.00029 -0.00036 -0.00017 0.00000 0.00021 0.00038 -0.00014 0.00000 0.00007 -0.00003 0.00009 -0.00002 -0.00010 0.00009 0.00012 -0.00012 -0.00009 0.00004 -0.00005 0.00000 -0.00004 0.00007 0.00001 0.00000 -0.00004 -0.00016 0.00013 0.00002 0.00010 0.00001 0.00019 -0.00022 -0.00013 0.00007 -0.00002 0.00005 -0.00003 -0.00002 0.00002 0.00000 -0.00021 0.00017 0.00014 -0.00006 -0.00006 0.00000 0.00004 -0.00003 0.00000 0.00004 -0.00002 -0.00002 0.00008 -0.00002 -0.00005 -0.00006 -0.00001 0.00023 0.00162 0.00148 0.00157 -0.00091 -0.00069 -0.00062 -0.00070 -0.00045 -0.00039 0.00191 0.00179 -0.00318 -0.00338 -0.00318 0.00085 0.00087 0.00082 0.00098 0.00100 0.00095 0.00091 0.00093 0.00088 0.00038 0.00036 0.00033 0.00023 0.00021 0.00018 0.00032 0.00030 0.00027 0.00002 0.00000 0.00013 0.00012 0.00005 0.00016 -0.00009 0.00003 -0.00025 -0.00035 -0.00014 -0.00021 -0.00031 -0.00009 -0.00003 -0.00013 0.00008 -0.00009 -0.00003 -0.00007 -0.00001 0.00000 -0.00005 -0.00012 -0.00017 0.00008 0.00000 0.00001 -0.00006 -0.00003 0.00004 0.00002 0.00009 3.44670 4.25989 3.62154 3.88620 3.34322 3.31224 2.68769 2.82214 2.90757 2.07984 2.08252 2.92390 2.09132 2.09143 2.08904 2.08754 2.08940 2.66841 2.67179 2.88392 2.09226 2.09023 2.66893 2.06662 2.66785 2.06655 2.08947 2.08495 2.08499 2.66243 2.06635 2.66352 2.06679 1.72937 2.05015 1.70940 1.83756 2.09408 2.03101 1.67990 2.11855 2.05691 1.89229 1.86509 1.87232 1.95852 1.95622 1.91493 1.93026 1.91569 1.91887 1.91321 1.91606 1.86877 1.93998 1.92912 1.94199 1.88313 1.88425 1.88313 2.05906 2.10429 2.11730 1.85419 1.89853 1.90012 1.95023 1.95659 1.90240 2.08548 2.08695 2.11075 2.08196 2.08676 2.11445 1.91264 1.93390 1.93743 1.89066 1.89146 1.89663 2.07422 2.10486 2.10410 2.07727 2.10420 2.10170 2.07698 2.07609 2.13012 -3.13327 -0.86646 0.85703 -3.09337 1.07528 -0.97741 -3.13076 -0.89365 1.29467 1.62737 -0.67643 -2.91011 1.90710 -1.30986 3.05170 -1.12959 0.94139 -3.13631 -1.02319 1.02809 -1.08046 1.03266 3.08394 1.08348 -3.08658 -1.03531 1.04157 3.13219 -1.05907 -1.07302 1.01760 3.10953 -3.12117 -1.03055 1.06138 3.05852 -0.08029 -0.00712 3.13726 -3.06079 0.08630 0.00289 -3.13321 3.12688 -1.07087 1.03826 1.05877 -3.13898 -1.02986 -1.08275 1.00268 3.11181 0.00656 -3.13976 -3.13786 -0.00099 0.00175 3.13935 3.13776 -0.00783 3.13939 -0.00200 0.00252 -3.13887 3.13960 -0.00219 0.00200 -3.13980 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000017 0.007975 0.002272 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.986304e-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 1 2 2 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 4 7 4 5 6 10 11 8 18 19 9 20 21 22 23 24 12 13 14 25 26 15 27 16 28 29 30 31 17 32 17 33 1.824 2.2543 1.9165 2.0564 1.7694 1.7527 1.4222 1.4935 1.5386 1.1006 1.102 1.5473 1.1067 1.1067 1.1055 1.1047 1.1057 1.4121 1.4139 1.5261 1.1072 1.1061 1.4123 1.0936 1.4118 1.0936 1.1057 1.1033 1.1033 1.4089 1.0935 1.4095 1.0937 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 2 2 2 3 3 5 4 4 2 2 2 8 8 18 7 7 7 9 9 20 8 8 8 22 22 23 5 5 12 6 6 6 14 14 25 10 10 15 10 10 16 11 11 11 29 29 30 12 12 17 13 13 17 1 1 15 2 4 4 4 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 7 3 5 6 5 6 6 10 11 8 18 19 18 19 19 9 20 21 20 21 21 22 23 24 23 24 24 12 13 13 14 25 26 25 26 26 15 27 27 16 28 28 29 30 31 30 31 31 17 32 32 17 33 33 15 16 16 99.0879 117.4619 97.9243 105.3052 119.9914 116.3683 96.2394 121.362 117.86 108.4205 106.8576 107.2783 112.2098 112.0841 109.7229 110.5905 109.7538 109.9498 109.624 109.7801 107.0751 111.1527 110.5327 111.2636 107.8949 107.96 107.8977 117.9848 120.5594 121.3114 106.2315 108.7771 108.8577 111.7524 112.1119 108.9956 119.4906 119.5706 120.9386 119.2883 119.5614 121.1495 109.5978 110.7946 110.998 108.3305 108.3759 108.6688 118.8416 120.6015 120.5563 119.0169 120.5631 120.4196 118.9975 118.9525 122.0499 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 4 4 4 2 3 6 2 3 5 4 4 4 4 4 2 2 2 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 5 5 13 13 5 5 12 12 6 6 6 25 25 25 26 26 26 10 10 27 27 10 10 28 28 12 12 32 32 13 13 33 2 2 2 2 2 2 4 4 4 4 4 4 5 5 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 4 4 4 7 7 7 5 5 5 6 6 6 10 10 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 3 5 6 8 18 19 10 10 10 11 11 11 12 13 14 25 26 9 20 21 9 20 21 9 20 21 22 23 24 22 23 24 22 23 24 15 27 15 27 16 28 16 28 29 30 31 29 30 31 29 30 31 17 32 17 32 17 33 17 33 1 16 1 16 1 15 1 -179.5196 -49.644 49.0907 -177.3298 61.5241 -56.0918 -179.3275 -51.1628 74.2145 93.2817 -38.7312 -166.7149 109.1597 -75.1515 175.0314 -64.5273 54.1199 -179.7458 -58.6741 58.8583 -61.9622 59.1095 176.6419 62.027 -176.9014 -59.369 59.6561 179.4405 -60.6989 -61.4925 58.2919 178.1525 -178.8477 -59.0633 60.7973 175.2392 -4.6001 -0.4155 179.7453 -175.3728 4.9354 0.1707 -179.521 179.1718 -61.3359 59.4957 60.6748 -179.8329 -59.0012 -62.0353 57.4571 178.2887 0.3812 -179.8934 -179.7818 -0.0565 0.1002 179.8743 179.7869 -0.439 179.8692 -0.115 0.1437 -179.8404 179.8879 -0.1279 0.1135 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 294.67326099999985 AuxInfo=1/0/N:9,14,8,11,15,16,12,13,7,17,10,1,6,5,4,3,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,15.4,16.1/rA:33ClSS1P4OOCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s2s3;s4;s4;s2;s7;s8;s5;s6;s10;s10;s11;s12;s13;s1s15s16;s7;s7;s8;s8;s9;s9;s9;s11;s11;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.602981 0.000000 6.862970 3.460003 0.000000 6.856552 2.063660 1.900477 0.000000 5.857176 2.791864 3.050689 1.682124 0.000000 7.052722 2.862038 3.040177 1.649263 2.566742 0.000000 8.684204 1.846219 4.871020 3.060225 3.079991 3.106680 0.000000 10.111525 2.681235 6.082394 4.406916 4.478928 4.513346 1.522202 0.000000 10.604916 4.095999 7.363852 5.567328 5.378382 5.394444 2.507487 1.528411 0.000000 4.467879 4.147624 3.403490 2.620006 1.392769 3.214476 4.364179 5.795287 6.554466 0.000000 6.728456 4.231848 3.295089 2.675251 3.560207 1.465848 4.552871 5.940343 6.745380 3.705968 0.000000 3.990086 4.956041 3.540901 3.431383 2.410114 4.361039 5.475615 6.819636 7.677155 1.402612 4.699658 0.000000 3.988204 4.988749 4.389906 3.461804 2.396777 3.385123 4.797412 6.266376 6.770271 1.402968 3.581962 2.461282 0.000000 7.451134 5.066174 4.782217 3.905059 4.596639 2.329135 4.923402 6.191318 6.715887 4.757144 1.516729 5.907215 4.268972 0.000000 2.694336 6.315502 4.606820 4.678864 3.673611 5.374622 6.719539 8.094200 8.842996 2.403904 5.430587 1.395839 2.823678 6.534868 0.000000 2.693195 6.341852 5.287311 4.702960 3.665735 4.623772 6.181801 7.635528 8.070827 2.405645 4.505939 2.826443 1.395672 5.112079 2.451098 0.000000 1.724501 6.881529 5.354625 5.175987 4.133070 5.459558 6.994580 8.426502 8.994255 2.743380 5.327327 2.409207 2.407301 6.173038 1.398981 1.398658 0.000000 7.969908 2.456275 5.042638 3.211307 2.623098 3.395799 1.108316 2.191335 2.786328 3.789919 4.790290 4.892051 4.185726 5.213604 6.070440 5.519060 6.309455 0.000000 8.647867 2.460402 5.018816 3.181742 3.387287 2.634312 1.107635 2.191012 2.787340 4.509103 3.960564 5.764185 4.666017 4.050665 6.912768 6.032020 7.002584 1.790170 0.000000 10.311933 2.838512 6.230463 4.701219 4.647629 5.154614 2.179416 1.111045 2.166926 5.983747 6.614714 6.833805 6.638751 7.047036 8.142838 7.979943 8.624019 2.553540 3.113333 0.000000 10.839810 2.843316 6.212478 4.682184 5.114297 4.693363 2.179553 1.110816 2.167448 6.459366 6.047272 7.477659 6.948932 6.244435 8.783345 8.339789 9.138895 3.113833 2.553350 1.773194 0.000000 10.105116 4.459082 7.555359 5.723627 5.204896 5.630103 2.780979 2.187235 1.096631 6.264361 6.974017 7.352893 6.423985 6.985707 8.441220 7.647948 8.549980 2.605524 3.156581 2.537166 3.094802 0.000000 11.655399 4.857385 8.240172 6.506416 6.373603 6.395685 3.467955 2.176177 1.096955 7.583475 7.750775 8.656005 7.848862 7.702506 9.846145 9.146771 10.043316 3.794692 3.795976 2.497356 2.498447 1.765909 0.000000 10.642667 4.463288 7.541862 5.709203 5.625488 5.213177 2.781880 2.187589 1.096339 6.719957 6.440653 7.954391 6.743976 6.177969 9.060092 8.022440 9.068579 3.155954 2.608077 3.094640 2.538544 1.768894 1.766140 0.000000 7.351740 4.431794 3.007928 2.938408 4.178950 2.106824 5.101482 6.390861 7.345043 4.393308 1.107563 5.184611 4.488259 2.189236 5.940745 5.349956 5.993475 5.484529 4.581169 7.015929 6.342416 7.682920 8.290025 7.075848 0.000000 5.659007 4.758930 3.297565 2.908559 3.395198 2.112099 5.074117 6.548676 7.319017 3.122765 1.105875 3.995135 2.862939 2.189848 4.524891 3.573622 4.325258 5.086053 4.592632 7.138188 6.799311 7.399203 8.366458 7.074607 1.820570 0.000000 4.864359 4.752039 3.284779 3.453200 2.651078 4.713977 5.552252 6.776237 7.776240 2.170932 5.188926 1.091141 3.444290 6.510594 2.170333 3.917409 3.408434 5.046141 6.001802 6.642139 7.388302 7.503664 8.685307 8.171025 5.510203 4.624727 0.000000 4.863524 4.806587 4.759465 3.503913 2.622619 2.985426 4.300504 5.751400 6.106977 2.166178 3.265108 3.440146 1.089287 3.616124 3.912646 2.170739 3.406438 3.754975 3.975747 6.275516 6.408909 5.801460 7.201026 5.945708 4.306867 2.784543 4.331213 0.000000 7.605009 6.087545 5.384407 4.796817 5.503007 3.318090 6.019106 7.275892 7.775465 5.479837 2.170634 6.521781 4.884404 1.096463 6.982135 5.494463 6.510608 6.293961 5.139292 8.137111 7.289755 8.044940 8.750400 7.189641 2.546506 2.583173 7.171403 4.314070 0.000000 7.106099 5.237977 5.312316 4.163356 4.463508 2.597872 4.742166 6.023338 6.339319 4.548224 2.174575 5.805735 3.819729 1.097652 6.367809 4.640647 5.853885 4.859026 3.832523 6.903502 6.230752 6.477609 7.360874 5.757685 3.106790 2.525643 6.519985 2.980022 1.777336 0.000000 8.480605 4.885669 5.124746 4.139556 5.020392 2.542980 4.690681 5.773825 6.283994 5.441601 2.169268 6.632555 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5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 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 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 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 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1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74381 1.22405 0.97424 1.01016 1.08658 0.92492 1.79019 1.79792 1.80095 0.22788 0.22776 0.22710 0.76879 0.86163 0.90476 0.67453 0.86253 0.89787 0.74108 1.22730 0.97802 1.00792 1.07967 0.87001 1.80549 1.79472 1.79650 0.20953 0.21108 0.21096 0.79391 0.65846 0.67933 0.77854 0.49134 0.53971 0.74109 1.22728 0.97811 1.00855 1.07766 0.93671 1.80309 1.79706 1.79664 0.21027 0.21123 0.21131 0.75669 0.68434 0.67893 0.81443 0.61124 0.59377 0.74229 1.22722 0.95459 1.02476 1.00830 0.59034 1.82975 1.83286 1.83150 0.16509 0.16232 0.16338 0.56281 0.62641 0.60831 0.48867 0.50185 0.31921 1.13231 0.85937 0.93225 0.94569 1.06097 1.13628 1.25965 0.25551 0.43002 0.44743 1.13236 0.85940 0.92981 0.95631 1.24741 1.05096 1.14125 0.47749 0.26042 0.39086 1.17433 0.81418 0.72351 0.76853 0.95132 0.88282 0.81758 0.22750 0.12052 0.11144 1.17427 0.81430 0.72307 0.60850 0.90645 0.86654 0.89368 0.14744 0.07991 0.12804 1.17422 0.81436 0.72642 0.67658 0.92662 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0.8403 10.4235 -2.0089 0.1344 4.9987 -5.1331 0.8403 10.4235 -2.0089 73.9253 -42.5116 -172.1261 -7.3485 -27.4539 -34.8147 57.6546 -4.5006 -54.2707 6.4282 -5544.4652 -2905.4020 -1816.3821 -1125.3832 626.2518 -1092.8095 155.6668 537.3532 148.9868 -1346.8999 -1221.2244 -821.5538 76.1722 174.8166 -381.8469 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 0 294.67326099999985 AuxInfo=1/0/N:9,14,8,11,15,16,12,13,7,17,10,1,6,5,4,3,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,15.4,16.1/rA:33ClSS1P4OOCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s2s3;s4;s4;s2;s7;s8;s5;s6;s10;s10;s11;s12;s13;s1s15s16;s7;s7;s8;s8;s9;s9;s9;s11;s11;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.060307 0.000000 7.444942 3.685953 0.000000 7.184593 2.254306 2.056390 0.000000 6.030300 3.051650 3.316210 1.769418 0.000000 7.209901 3.199976 3.240738 1.752723 2.622403 0.000000 8.932249 1.916479 5.109198 3.181127 3.194185 3.371567 0.000000 10.343348 2.811368 6.400244 4.603113 4.650445 4.807614 1.538624 0.000000 10.634911 4.230700 7.644080 5.704969 5.447769 5.603604 2.536927 1.547292 0.000000 4.611087 4.453923 3.801084 2.787995 1.422215 3.263410 4.491358 5.952847 6.572276 0.000000 8.144397 4.009512 3.557922 2.783718 4.042660 1.493488 4.417129 5.668870 6.504926 4.587376 0.000000 4.107291 5.302666 4.260875 3.756143 2.429269 4.567866 5.527426 6.894805 7.551310 1.412072 5.821349 0.000000 4.108038 5.277965 4.541579 3.492539 2.463013 3.230135 5.031126 6.515207 6.928054 1.413864 4.401298 2.463343 0.000000 8.299534 5.210589 4.979003 4.071238 4.959343 2.415290 5.148274 6.320364 6.849733 5.284796 1.526092 6.604863 4.701147 0.000000 2.793446 6.680831 5.307709 4.999547 3.723546 5.567103 6.801024 8.178592 8.710094 2.439704 6.726072 1.412333 2.842200 7.324975 0.000000 2.793297 6.659707 5.531520 4.801518 3.743963 4.530374 6.403581 7.861201 8.176265 2.438239 5.538068 2.838453 1.411757 5.663557 2.465593 0.000000 1.823970 7.237450 5.841784 5.402715 4.206749 5.527315 7.150231 8.579390 8.965280 2.787118 6.582919 2.428866 2.431069 6.899546 1.408889 1.409477 0.000000 8.159734 2.471353 5.205416 3.247417 2.653920 3.588009 1.100604 2.204294 2.827159 3.841151 4.873342 4.776156 4.459414 5.565792 6.010133 5.761697 6.403277 0.000000 8.807644 2.478288 5.170657 3.195027 3.379717 2.795540 1.102018 2.203811 2.826441 4.526323 3.713476 5.745093 4.766878 4.218018 6.924045 6.135480 7.065117 1.801222 0.000000 10.605038 2.960283 6.574883 4.928495 4.873605 5.472307 2.177854 1.106664 2.183799 6.199972 6.405024 6.952494 6.957510 7.206221 8.272805 8.277407 8.837748 2.540885 3.109094 0.000000 11.108136 2.965048 6.547422 4.895149 5.300643 4.996361 2.180422 1.106735 2.185862 6.643217 5.585222 7.644445 7.158788 6.238806 8.953038 8.541552 9.325325 3.110692 2.544411 1.780118 0.000000 10.043957 4.569011 7.787081 5.810516 5.212002 5.789958 2.797122 2.202424 1.105476 6.205927 6.875116 7.083688 6.574416 7.206859 8.167373 7.731070 8.434365 2.637832 3.187561 2.548769 3.111327 0.000000 11.691506 5.005101 8.556518 6.679156 6.478693 6.631710 3.500640 2.193948 1.104667 7.631567 7.453246 8.560289 8.025337 7.795069 9.733160 9.266994 10.029343 3.835792 3.839513 2.518482 2.525826 1.786852 0.000000 10.587841 4.578972 7.773547 5.792370 5.625833 5.351730 2.807251 2.203965 1.105661 6.662102 6.125600 7.777614 6.800208 6.245644 8.869759 8.026671 8.957923 3.201383 2.647430 3.110852 2.548447 1.788394 1.787033 0.000000 9.140931 3.646809 3.792427 3.037451 4.505108 2.126247 4.216100 5.262882 6.213008 5.301671 1.107198 6.506644 5.301102 2.192538 7.536650 6.520065 7.519331 4.890570 3.566436 5.993095 4.985473 6.739522 7.064251 5.866603 0.000000 7.927044 4.520786 3.043190 2.953785 4.307274 2.126471 5.232892 6.534617 7.468817 4.668117 1.106111 5.743240 4.526366 2.196189 6.560648 5.521310 6.443314 5.606102 4.657568 7.170100 6.465258 7.795467 8.423224 7.160150 1.801840 0.000000 4.979335 5.091381 4.184659 3.845538 2.638249 5.009312 5.529874 6.786107 7.565563 2.171198 6.259438 1.093611 3.446621 7.218929 2.186053 3.931877 3.429724 4.786802 5.937905 6.677226 7.536751 7.108632 8.508419 7.934753 6.802768 6.166376 0.000000 4.980919 5.044845 4.672479 3.377675 2.692030 2.591346 4.621217 6.090582 6.431689 2.172695 3.688077 3.446243 1.093592 3.768667 3.935577 2.187744 3.432769 4.215444 4.141980 6.686880 6.644251 6.189424 7.536069 6.155631 4.603574 3.999391 4.336357 0.000000 9.135734 5.974246 5.550520 4.923268 5.976798 3.388905 6.043225 7.112853 7.666656 6.301417 2.164117 7.580491 5.713880 1.105674 8.268178 6.593889 7.815046 6.557913 5.109313 8.012556 6.893522 8.116117 8.549511 7.018242 2.533136 2.546652 8.176690 4.811076 0.000000 7.431753 5.783416 5.155323 4.317672 4.917161 2.674799 5.639385 6.923835 7.363320 4.940790 2.177557 6.219302 4.119135 1.103303 6.753259 4.882638 6.161263 5.861762 4.739669 7.781402 6.987640 7.573755 8.366079 6.763305 3.108508 2.534770 6.962821 3.200080 1.790838 0.000000 8.692569 5.122720 5.624612 4.364599 5.073026 2.662376 4.699627 5.730864 6.075431 5.522419 2.180138 6.910000 4.935135 1.103327 7.683336 5.965967 7.256651 5.165556 3.661627 6.703747 5.643395 6.467517 6.987758 5.365583 2.542565 3.112345 7.513225 3.905690 1.791369 1.792741 0.000000 2.923032 7.451209 5.954340 5.856575 4.607836 6.576791 7.663472 8.985694 9.540807 3.436223 7.716187 2.182352 3.935602 8.373416 1.093458 3.452904 2.178764 6.839209 7.876709 8.978684 9.784693 8.953735 10.529261 9.775951 8.497931 7.487228 2.531223 5.029020 9.296102 7.805058 8.757980 0.000000 2.920126 7.420046 6.307080 5.559445 4.638523 4.981698 7.034888 8.472335 8.667840 3.435600 5.820615 3.932080 2.181624 5.664286 3.452091 1.093699 2.178041 6.451787 6.625388 8.987146 9.114212 8.241960 9.759448 8.393268 6.859682 5.827032 5.025552 2.533592 6.524394 4.748967 5.948349 4.349393 0.000000 0.4066705 0.1472214 0.1366534 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 218 219 219 219 219 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 11325 NPrTT= 53702 LenC2= 9461 LenP2D= 27724. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 7.53D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 222 222 222 222 222 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -2175.07991444732 -2175.12868795793 -0.048773510614 -2175.49420095627 -0.365512998337 -2175.48466283005 0.009538126221 -2175.51826507647 -0.033602246426 -2175.52563213879 -0.007367062318 -2175.52585114766 -0.000219008867 -2175.52588860378 -0.000037456125 -2175.52589534007 -0.000006736287 -2175.52597976047 -0.000084420397 -2175.52597980650 -0.000000046030 -2175.52597999887 -0.000000192373 -2175.52598030393 -0.000000305065 -2175.52598032024 -0.000000016306 -2175.52598032089 -0.000000000652 -2175.52598032097 -0.000000000077 -2175.52598032096 0.000000000013 -2175.52598032 17 2.169635181645e+03 -8.706877316651e+03 2.580254194282e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 402653184 MDV= 24466233 LenX= 24466233 LenY= 24411036 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.55337784e-01 -2.80352883e-01 -1.25255157e+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 17 16 16 15 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.037540687 0.022138294 -0.016651054 -0.028610296 -0.029771445 0.034778550 0.019057049 0.055530195 0.060371700 -0.010433067 -0.027246679 -0.008929668 0.020910067 -0.020927898 -0.009825032 -0.016027062 0.011990210 -0.028883849 0.003270277 -0.003118996 -0.018781914 -0.006669973 -0.008416307 0.004670518 -0.002122221 -0.005001288 -0.003211007 0.008560601 -0.005564287 -0.006657285 -0.007675135 0.006390566 -0.010074327 -0.001284279 -0.002300682 0.003668929 -0.001488529 -0.001485481 -0.000416921 -0.004017357 0.004646337 -0.005527037 0.005250306 0.001711664 0.005554581 -0.001390801 0.002748578 -0.007548107 -0.018270989 -0.010944006 0.008709903 -0.002561253 0.001240019 0.004061005 0.000209916 -0.000486834 0.004703090 0.000651329 0.002506028 -0.001597389 0.002407831 0.001278832 -0.001053120 0.005746019 -0.001450797 -0.001694154 -0.003099792 -0.004263541 0.001174970 -0.002817260 0.004201089 -0.003931821 0.002829298 0.000699841 -0.001123852 -0.001067720 0.002944450 0.001466381 -0.000858236 -0.001112240 0.000768535 -0.002714560 -0.001667544 -0.001251920 0.000297864 0.005834166 -0.001568817 0.003983523 -0.001806277 -0.002280127 -0.002400083 0.000026277 0.003002819 0.001869698 0.000692868 0.000372351 0.000924147 0.000984890 -0.002295931 0.060371700 0.013206453 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2175.56849851957 -2175.56885512869 -0.000356609118 -2175.56885594217 -0.000000813478 -2175.56912307937 -0.000267137198 -2175.56912015273 0.000002926640 -2175.56912419359 -0.000004040859 -2175.56912410598 0.000000087608 -2175.56912424224 -0.000000136260 -2175.56912424891 -0.000000006669 -2175.56912424928 -0.000000000373 -2175.56912424943 -0.000000000149 -2175.56912424944 -0.000000000013 -2175.56912425 12 2.168067550498e+03 -8.544132617272e+03 2.500008230763e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 402653184 MDV= 24466233 LenX= 24466233 LenY= 24411036 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 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 -100.706217 -88.107481 -88.072841 -76.500243 -18.811376 -18.805257 -9.981468 -9.974209 -9.966230 -9.938108 -9.930349 -9.930022 -9.926889 -9.925856 -9.915029 -9.904619 -9.898558 -9.185231 -7.707732 -7.673336 -7.011010 -6.997265 -6.996908 -6.470344 -5.731645 -5.726339 -5.716647 -5.699670 -5.686299 -5.685568 -4.687157 -4.686396 -4.685706 -0.976211 -0.942592 -0.815356 -0.766426 -0.748014 -0.718436 -0.700824 -0.690352 -0.671768 -0.665405 -0.604335 -0.583429 -0.574820 -0.557942 -0.539084 -0.525995 -0.486139 -0.447784 -0.444197 -0.438313 -0.432225 -0.427207 -0.414649 -0.402375 -0.398359 -0.389299 -0.382456 -0.367409 -0.363868 -0.357192 -0.350315 -0.347415 -0.340236 -0.337908 -0.322386 -0.314965 -0.310772 -0.305164 -0.297302 -0.286743 -0.275535 -0.271465 -0.257976 -0.247400 -0.235983 -0.221716 -0.218954 -0.215650 -0.110311 -0.060390 -0.058123 -0.038065 -0.031558 -0.021405 -0.017830 0.022228 0.072705 0.075338 0.085038 0.090959 0.093700 0.105025 0.107196 0.120525 0.128627 0.137410 0.141180 0.150253 0.151859 0.154690 0.157909 0.164647 0.170479 0.175672 0.180424 0.184304 0.195569 0.203437 0.207737 0.211843 0.222440 0.247189 0.252784 0.257925 0.261690 0.264890 0.271361 0.277671 0.286222 0.293457 0.300809 0.303581 0.310539 0.317772 0.320972 0.335637 0.343976 0.344544 0.355536 0.366019 0.376093 0.384744 0.389110 0.393099 0.397518 0.404537 0.412629 0.428244 0.429645 0.439282 0.443002 0.455634 0.475569 0.479413 0.492234 0.509077 0.544185 0.564861 0.578399 0.589498 0.594959 0.606878 0.611164 0.618769 0.624174 0.643147 0.658036 0.675704 0.683178 0.699791 0.734340 0.748169 0.770022 0.792791 0.804866 0.820910 0.837932 0.852211 0.869339 0.874792 0.906226 0.914647 0.928579 0.948286 0.953677 0.968714 0.976837 1.004992 1.015920 1.029636 1.046275 1.058059 1.068262 1.070696 1.086084 1.092245 1.097155 1.111287 1.161932 1.166881 1.177179 1.226253 1.238353 1.311105 1.329625 1.438560 1.574176 1.716558 4.605746 4.652997 4.677783 5.110294 5.113045 5.131215 5.136878 5.198296 5.246182 5.871567 5.902684 5.906187 6.255931 7.280663 7.337929 8.791788 22.240325 22.465823 22.485790 22.486650 22.554557 22.593331 22.601679 22.607059 22.636275 22.664436 22.752820 41.451948 41.531048 166.621817 191.467117 191.566993 217.692199 137.016904 121.096181 121.096297 106.132584 29.116777 29.118216 15.957709 15.956829 15.960497 15.957476 15.955037 15.955280 15.954790 15.954605 15.958741 15.956728 15.957766 21.398073 18.393597 18.393035 20.479053 20.497531 20.497583 15.608323 17.452890 17.461296 17.474672 17.448516 17.469452 17.470323 14.672448 14.676163 14.675739 2.532682 2.636622 1.907290 2.307327 1.670240 1.795213 1.624238 1.737623 1.980078 2.220937 1.835395 1.720536 1.549035 1.821286 1.371484 1.719004 1.707047 1.782347 1.442654 1.168480 0.911332 1.694979 1.419033 1.598879 1.204333 1.233287 1.604464 1.350279 1.062521 1.260773 1.755782 1.428056 1.448827 1.400509 1.460221 1.432247 1.857400 1.090840 1.824908 2.033422 2.231525 2.392122 2.077771 1.192365 1.854616 1.823439 1.835450 1.853763 2.982650 1.970454 1.542004 2.249297 2.362797 2.156209 2.673238 2.402220 1.691736 1.820157 1.018858 1.582905 1.184848 1.233292 1.252722 1.168882 1.427773 1.376258 1.447738 1.335772 1.317175 1.113238 1.130212 0.884239 1.368504 1.417933 1.199133 1.223770 1.128216 0.983701 1.306158 1.379647 1.913571 1.245221 1.434968 1.420861 1.276898 1.392840 1.400863 1.336657 1.465435 1.396436 1.483724 1.297218 1.577063 1.482907 1.354875 1.823357 1.841534 1.724357 1.419617 1.683823 1.858078 2.101660 2.194383 2.316839 1.553082 1.737956 2.107164 2.499364 2.599052 2.080503 2.218583 2.677634 1.736056 2.507164 2.626635 2.666411 2.404902 2.561610 2.481262 3.013195 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0.00300 -0.04626 0.03161 0.08001 0.40039 0.23922 -1.38485 0.01664 2.66918 0.71260 -1.66774 -0.80478 2.79783 0.15164 -0.48454 -0.03584 0.00962 -0.01116 0.00877 0.01006 -0.00421 0.02035 0.01219 -0.01449 0.00228 -0.10065 0.04666 -0.05024 0.01899 0.00118 -0.26502 -0.09398 -0.01879 -0.07572 0.02957 -0.13157 -0.00098 -0.02981 -0.00467 -0.01142 0.01120 -0.08366 0.02145 -0.05865 -0.01069 0.00286 0.00030 -0.05405 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 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 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 H 1S 2S 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 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 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 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 H 1S|2S|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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74383 1.22402 0.97455 1.01051 1.08783 0.92834 1.78766 1.79989 1.79998 0.22847 0.22797 0.22761 0.73150 0.88222 0.88723 0.67458 0.92664 0.91158 0.74114 1.22720 0.97939 1.00747 1.08774 0.89901 1.80277 1.79337 1.79655 0.21083 0.21217 0.21153 0.74500 0.62531 0.66991 0.80196 0.54066 0.59632 0.74115 1.22720 0.97907 1.00883 1.08693 0.92565 1.80320 1.79366 1.79589 0.21119 0.21250 0.21206 0.74444 0.62672 0.65625 0.87307 0.61913 0.68135 0.74242 1.22704 0.95741 1.02374 1.01477 0.65228 1.82754 1.82951 1.82815 0.16664 0.16439 0.16503 0.51365 0.56074 0.54659 0.47867 0.47195 0.30021 1.13243 0.85929 0.94129 0.95336 1.02594 1.11895 1.25571 0.29407 0.45211 0.46571 1.13251 0.85930 0.94263 0.96571 1.16781 1.14606 1.05918 0.41893 0.37200 0.41086 1.17440 0.81418 0.72399 0.77645 0.95126 0.86247 0.80469 0.21980 0.12817 0.13926 1.17429 0.81430 0.72427 0.61333 0.90242 0.85991 0.89302 0.14544 0.07765 0.13181 1.17426 0.81438 0.72569 0.68520 0.92428 0.90090 0.87512 0.22311 0.19344 0.14984 1.17447 0.81406 0.77246 0.32265 0.79438 0.82889 0.89945 -0.07091 0.14045 -0.03322 1.17447 0.81427 0.75086 0.59935 0.83474 0.79934 0.93205 0.11469 0.09783 0.09701 1.17440 0.81409 0.75664 0.53899 0.89601 0.80225 0.91490 0.02724 0.22224 0.18741 1.17439 0.81408 0.75690 0.53102 0.94103 0.79358 0.88199 0.12277 0.19555 0.08953 1.17423 0.81437 0.72768 0.67562 0.93000 0.92719 0.85953 0.22102 0.21410 0.11016 1.17439 0.81413 0.75532 0.51271 0.93856 0.79573 0.88054 0.13443 0.16505 0.00457 1.17439 0.81411 0.75445 0.51695 0.89040 0.80781 0.91686 -0.08065 0.22078 0.16292 1.17451 0.81402 0.75201 0.64322 0.80089 0.82893 0.90155 -0.02525 0.19056 0.02995 0.50803 0.19956 0.50864 0.21879 0.51168 0.26682 0.51197 0.27034 0.50989 0.27333 0.51001 0.26343 0.51018 0.27752 0.51404 0.26533 0.51108 0.24865 0.50961 0.22715 0.50791 0.21453 0.50617 0.27716 0.50852 0.26073 0.50869 0.26288 0.51078 0.22983 0.51100 0.23279 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 Cl S S P O O C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.054415 0.051662 -0.198291 0.529290 -0.498875 -0.474988 -0.594673 -0.336451 -0.666219 0.357322 -0.214593 -0.334184 -0.300846 -0.653891 -0.175432 -0.177997 -0.110387 0.292414 0.272574 0.221497 0.217693 0.216773 0.226563 0.212296 0.220637 0.240265 0.263239 0.277558 0.216668 0.230755 0.228429 0.259398 0.256207 0.00000 -1.27603573e+00 -6.00631431e-01 -1.12789039e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2434 -1.5267 -2.8668 4.5901 -126.5511 -125.3938 -138.1601 -1.8127 11.5891 -5.3493 3.4839 4.6412 -8.1251 -1.8127 11.5891 -5.3493 9.5252 -59.8192 -168.8201 -21.5625 -32.8037 -26.5725 45.4020 -12.2081 -55.5631 4.6242 -6522.9084 -2789.1247 -1932.9186 -985.2909 802.8093 -865.0848 97.2991 658.9906 89.6160 -1474.4385 -1415.5028 -814.0639 37.6981 212.4395 -305.6712 0 -2175.5691242 7.038E-9 3.259E-5 2.5902047,3.4506331,-6.0408378,-1.3477076,8.6162213,-3.9770791 C01 [X(C11H16Cl1O2P1S2)] -1.2760357 -0.6006314 -1.1278904 @ -0.000004258 -0.000002649 0.000003519 -0.000001469 0.000032877 -0.000021409 0.000017571 0.000049808 0.000073862 0.000042827 -0.000153028 -0.000135071 -0.000056140 0.000083537 0.000123899 -0.000050001 0.000012273 -0.000025658 -0.000009271 -0.000001201 0.000011519 0.000010473 0.000003636 -0.000018625 0.000008314 0.000010459 0.000008779 0.000009735 0.000011990 -0.000061180 0.000061252 -0.000059894 0.000060524 -0.000017877 -0.000017442 0.000009373 -0.000012977 -0.000011283 -0.000003685 0.000030248 -0.000025587 0.000002557 0.000002155 0.000000083 0.000002225 0.000015170 0.000005708 0.000002766 0.000001926 -0.000002350 0.000014028 0.000001404 0.000003728 -0.000010511 -0.000001373 0.000003583 -0.000001554 -0.000010361 -0.000006847 -0.000001998 -0.000004387 0.000004082 -0.000007053 -0.000003032 0.000001640 -0.000002858 -0.000008253 0.000001455 -0.000006701 -0.000000899 -0.000003481 -0.000008303 -0.000007771 0.000027527 -0.000024894 -0.000025228 0.000005647 -0.000009633 0.000001088 -0.000002609 0.000001337 0.000010295 0.000010160 0.000016547 -0.000002984 0.000010475 0.000009971 -0.000000911 0.000008836 -0.000010235 -0.000000824 0.000007043 -0.000007294 0.000000184 -0.000002542 0.000009620 0.000005372 -0.000005633 0.000006135 294.67326099999985 AuxInfo=1/0/N:9,14,8,11,15,16,12,13,7,17,10,1,6,5,4,3,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,15.4,16.1/rA:33ClSS1P4OOCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s2s3;s4;s4;s2;s7;s8;s5;s6;s10;s10;s11;s12;s13;s1s15s16;s7;s7;s8;s8;s9;s9;s9;s11;s11;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000186193 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H16ClO2PS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.67326099999985 0 1 AuxInfo=1/0/N:9,14,8,11,15,16,12,13,7,17,10,1,6,5,4,3,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,15.4,16.1/rA:33ClSS1P4OOCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s2s3;s4;s4;s2;s7;s8;s5;s6;s10;s10;s11;s12;s13;s1s15s16;s7;s7;s8;s8;s9;s9;s9;s11;s11;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21280.inp" -scrdir="/scratch/" chk=000186193-Freq.chk nprocshared=4 mem=3GB #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 000186193 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 35 32 32 31 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000409 0.000104 0.084553 0.029980 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.410612e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1700.4877363511 234 520 234 81 81 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 33 33 33 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 0 294.67326099999985 AuxInfo=1/0/N:9,14,8,11,15,16,12,13,7,17,10,1,6,5,4,3,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,15.4,16.1/rA:33ClSS1P4OOCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s2s3;s4;s4;s2;s7;s8;s5;s6;s10;s10;s11;s12;s13;s1s15s16;s7;s7;s8;s8;s9;s9;s9;s11;s11;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.060307 0.000000 7.444942 3.685953 0.000000 7.184592 2.254306 2.056390 0.000000 6.030300 3.051650 3.316210 1.769417 0.000000 7.209901 3.199976 3.240738 1.752724 2.622403 0.000000 8.932248 1.916479 5.109198 3.181127 3.194184 3.371567 0.000000 10.343347 2.811368 6.400243 4.603113 4.650444 4.807614 1.538624 0.000000 10.634911 4.230701 7.644080 5.704969 5.447769 5.603604 2.536927 1.547293 0.000000 4.611087 4.453923 3.801084 2.787995 1.422215 3.263410 4.491358 5.952846 6.572276 0.000000 8.144397 4.009512 3.557922 2.783719 4.042661 1.493488 4.417129 5.668870 6.504925 4.587376 0.000000 4.107291 5.302666 4.260875 3.756142 2.429269 4.567865 5.527425 6.894804 7.551310 1.412072 5.821349 0.000000 4.108038 5.277965 4.541579 3.492538 2.463013 3.230135 5.031126 6.515207 6.928054 1.413864 4.401298 2.463342 0.000000 8.299534 5.210589 4.979003 4.071238 4.959343 2.415289 5.148275 6.320364 6.849733 5.284796 1.526092 6.604862 4.701147 0.000000 2.793446 6.680831 5.307709 4.999546 3.723546 5.567102 6.801023 8.178592 8.710095 2.439704 6.726072 1.412333 2.842200 7.324974 0.000000 2.793296 6.659707 5.531521 4.801518 3.743963 4.530374 6.403582 7.861201 8.176266 2.438240 5.538069 2.838453 1.411758 5.663557 2.465593 0.000000 1.823970 7.237450 5.841784 5.402715 4.206749 5.527315 7.150231 8.579390 8.965280 2.787118 6.582920 2.428866 2.431069 6.899546 1.408888 1.409477 0.000000 8.159734 2.471352 5.205415 3.247417 2.653919 3.588009 1.100604 2.204294 2.827159 3.841151 4.873342 4.776155 4.459414 5.565792 6.010133 5.761697 6.403277 0.000000 8.807644 2.478288 5.170657 3.195027 3.379717 2.795540 1.102017 2.203810 2.826441 4.526323 3.713476 5.745092 4.766878 4.218018 6.924045 6.135481 7.065117 1.801222 0.000000 10.605038 2.960283 6.574883 4.928495 4.873605 5.472308 2.177855 1.106664 2.183800 6.199973 6.405024 6.952494 6.957510 7.206221 8.272806 8.277408 8.837749 2.540885 3.109094 0.000000 11.108136 2.965048 6.547422 4.895149 5.300644 4.996361 2.180423 1.106736 2.185863 6.643217 5.585222 7.644445 7.158789 6.238806 8.953038 8.541552 9.325326 3.110693 2.544410 1.780119 0.000000 10.043956 4.569011 7.787080 5.810516 5.212001 5.789958 2.797121 2.202424 1.105477 6.205926 6.875116 7.083688 6.574415 7.206859 8.167372 7.731070 8.434365 2.637831 3.187560 2.548769 3.111327 0.000000 11.691506 5.005101 8.556518 6.679156 6.478693 6.631710 3.500641 2.193948 1.104667 7.631567 7.453246 8.560289 8.025337 7.795070 9.733160 9.266995 10.029343 3.835792 3.839513 2.518481 2.525826 1.786852 0.000000 10.587841 4.578972 7.773546 5.792370 5.625833 5.351730 2.807251 2.203965 1.105660 6.662102 6.125600 7.777614 6.800209 6.245644 8.869758 8.026671 8.957924 3.201383 2.647429 3.110852 2.548447 1.788394 1.787033 0.000000 9.140931 3.646808 3.792426 3.037451 4.505108 2.126247 4.216100 5.262882 6.213008 5.301671 1.107197 6.506643 5.301102 2.192539 7.536650 6.520065 7.519332 4.890570 3.566436 5.993095 4.985473 6.739522 7.064251 5.866602 0.000000 7.927043 4.520786 3.043190 2.953785 4.307274 2.126471 5.232892 6.534617 7.468817 4.668117 1.106111 5.743240 4.526366 2.196188 6.560647 5.521310 6.443314 5.606102 4.657568 7.170100 6.465258 7.795466 8.423224 7.160150 1.801840 0.000000 4.979335 5.091381 4.184659 3.845537 2.638248 5.009312 5.529873 6.786106 7.565563 2.171198 6.259438 1.093611 3.446621 7.218928 2.186054 3.931877 3.429724 4.786801 5.937904 6.677226 7.536751 7.108631 8.508419 7.934753 6.802767 6.166375 0.000000 4.980919 5.044844 4.672479 3.377674 2.692030 2.591345 4.621216 6.090582 6.431689 2.172695 3.688077 3.446243 1.093593 3.768667 3.935577 2.187745 3.432769 4.215443 4.141980 6.686880 6.644251 6.189423 7.536069 6.155631 4.603573 3.999390 4.336357 0.000000 9.135734 5.974246 5.550520 4.923269 5.976799 3.388906 6.043225 7.112853 7.666656 6.301417 2.164118 7.580491 5.713880 1.105674 8.268177 6.593889 7.815046 6.557914 5.109314 8.012557 6.893522 8.116117 8.549512 7.018242 2.533137 2.546653 8.176689 4.811076 0.000000 7.431753 5.783416 5.155323 4.317672 4.917161 2.674799 5.639385 6.923835 7.363320 4.940790 2.177558 6.219301 4.119135 1.103303 6.753258 4.882638 6.161264 5.861762 4.739669 7.781402 6.987639 7.573754 8.366079 6.763305 3.108508 2.534770 6.962820 3.200080 1.790837 0.000000 8.692569 5.122719 5.624612 4.364599 5.073026 2.662376 4.699628 5.730864 6.075431 5.522419 2.180138 6.910000 4.935135 1.103327 7.683336 5.965967 7.256651 5.165556 3.661627 6.703747 5.643395 6.467517 6.987758 5.365583 2.542565 3.112345 7.513224 3.905690 1.791369 1.792740 0.000000 2.923032 7.451209 5.954339 5.856574 4.607835 6.576791 7.663471 8.985693 9.540808 3.436223 7.716187 2.182351 3.935601 8.373415 1.093458 3.452904 2.178763 6.839208 7.876709 8.978684 9.784693 8.953735 10.529261 9.775950 8.497930 7.487227 2.531223 5.029019 9.296102 7.805057 8.757979 0.000000 2.920126 7.420046 6.307081 5.559446 4.638524 4.981698 7.034888 8.472336 8.667841 3.435600 5.820616 3.932080 2.181624 5.664286 3.452091 1.093699 2.178041 6.451788 6.625389 8.987147 9.114213 8.241960 9.759449 8.393268 6.859682 5.827032 5.025552 2.533593 6.524394 4.748967 5.948349 4.349393 0.000000 C11H16ClO2PS2 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 0 294.67326099999985 AuxInfo=1/0/N:9,14,8,11,15,16,12,13,7,17,10,1,6,5,4,3,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,15.4,16.1/rA:33ClSS1P4OOCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s2s3;s4;s4;s2;s7;s8;s5;s6;s10;s10;s11;s12;s13;s1s15s16;s7;s7;s8;s8;s9;s9;s9;s11;s11;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4066705 0.1472214 0.1366534 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= 11325 NPrTT= 53702 LenC2= 9461 LenP2D= 27724. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 7.53D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 218 222 222 222 222 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -2175.11283803300 -2174.93741788998 0.175420143020 -2175.44676947726 -0.509351587280 -2175.39173382126 0.055035655992 -2175.54671067333 -0.154976852069 -2175.56391025617 -0.017199582840 -2175.56797034693 -0.004060090761 -2175.56891254686 -0.000942199928 -2175.56904384853 -0.000131301671 -2175.56904912990 -0.000005281372 -2175.56916219931 -0.000113069409 -2175.56916267387 -0.000000474553 -2175.56916283381 -0.000000159941 -2175.56916378271 -0.000000948900 -2175.56916386155 -0.000000078847 -2175.56916386579 -0.000000004235 -2175.56916386645 -0.000000000660 -2175.56916386652 -0.000000000068 -2175.56916386659 -0.000000000074 -2175.56916387 19 2.168067129483e+03 -8.544131578146e+03 2.500007548445e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676156. IVT= 186076 IEndB= 186076 NGot= 402653184 MDV= 24465849 LenX= 24465849 LenY= 24410652 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= 27495 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384500006. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 5.29D+02 8.86D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 1.64D+02 2.16D+00. 99 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 1.15D+00 1.64D-01. 99 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 9.11D-04 4.36D-03. 70 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 2.18D-07 3.85D-05. 11 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 3.40D-11 5.83D-07. 3 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 5.66D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 480 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 273.817 -11.930 175.601 -0.775 -9.638 180.986 466.076 -47.331 332.504 -4.997 -46.430 369.469 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12067.800S 2017-10-10T12:01:07.000+02:00 -100.70622 -88.10750 -88.07288 -76.50028 -18.81137 -18.80526 -9.98147 -9.97421 -9.96623 -9.93811 -9.93034 -9.93001 -9.92688 -9.92584 -9.91503 -9.90462 -9.89857 -9.18523 -7.70775 -7.67337 -7.01101 -6.99727 -6.99691 -6.47037 -5.73166 -5.72635 -5.71666 -5.69970 -5.68633 -5.68561 -4.68718 -4.68642 -4.68573 -0.97621 -0.94259 -0.81535 -0.76642 -0.74802 -0.71843 -0.70082 -0.69035 -0.67177 -0.66541 -0.60434 -0.58343 -0.57482 -0.55794 -0.53909 -0.52599 -0.48613 -0.44778 -0.44419 -0.43831 -0.43222 -0.42721 -0.41465 -0.40238 -0.39836 -0.38931 -0.38245 -0.36741 -0.36387 -0.35719 -0.35031 -0.34742 -0.34023 -0.33791 -0.32239 -0.31497 -0.31077 -0.30517 -0.29730 -0.28674 -0.27553 -0.27147 -0.25798 -0.24740 -0.23599 -0.22175 -0.21897 -0.21566 -0.11032 -0.06038 -0.05812 -0.03810 -0.03156 -0.02141 -0.01782 0.02223 0.07271 0.07533 0.08503 0.09097 0.09369 0.10503 0.10720 0.12051 0.12864 0.13741 0.14119 0.15025 0.15187 0.15469 0.15791 0.16464 0.17048 0.17567 0.18042 0.18431 0.19557 0.20347 0.20775 0.21185 0.22244 0.24718 0.25276 0.25791 0.26171 0.26488 0.27133 0.27767 0.28621 0.29344 0.30078 0.30357 0.31051 0.31779 0.32098 0.33564 0.34398 0.34458 0.35552 0.36603 0.37612 0.38473 0.38908 0.39311 0.39754 0.40457 0.41262 0.42824 0.42964 0.43924 0.44299 0.45560 0.47550 0.47940 0.49226 0.50908 0.54419 0.56481 0.57833 0.58950 0.59493 0.60686 0.61115 0.61876 0.62415 0.64315 0.65803 0.67569 0.68318 0.69978 0.73432 0.74821 0.77002 0.79279 0.80485 0.82090 0.83793 0.85221 0.86934 0.87479 0.90623 0.91465 0.92854 0.94829 0.95369 0.96870 0.97683 1.00499 1.01593 1.02966 1.04627 1.05806 1.06827 1.07069 1.08608 1.09224 1.09715 1.11128 1.16192 1.16688 1.17718 1.22628 1.23835 1.31112 1.32963 1.43858 1.57418 1.71654 4.60572 4.65288 4.67776 5.11024 5.11307 5.13124 5.13685 5.19829 5.24618 5.87160 5.90268 5.90620 6.25589 7.28064 7.33791 8.79180 22.24033 22.46583 22.48579 22.48665 22.55457 22.59332 22.60168 22.60706 22.63627 22.66445 22.75283 41.45194 41.53105 166.62178 191.46708 191.56698 217.69220 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 Cl S S P O O C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.054372 0.051544 -0.198202 0.529413 -0.498868 -0.474914 -0.594811 -0.336338 -0.666266 0.356999 -0.214869 -0.334101 -0.300395 -0.653884 -0.175407 -0.177956 -0.110499 0.292439 0.272617 0.221478 0.217678 0.216784 0.226568 0.212306 0.220671 0.240350 0.263221 0.277393 0.216674 0.230746 0.228433 0.259394 0.256171 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 Cl S S P O O C C C C C C C C C C C -0.054372 0.051544 -0.198202 0.529413 -0.498868 -0.474914 -0.029755 0.102819 -0.010607 0.356999 0.246152 -0.070880 -0.023003 0.021970 0.083987 0.078216 -0.110499 0.00000 1.15294506e+00 -4.11352699e-01 1.32761639e+00 2.73816541e+02 -1.19304713e+01 1.75601493e+02 -7.74844424e-01 -9.63842543e+00 1.80985654e+02 -10.4370 -5.6216 0.0018 0.0022 0.0025 6.6124 9.5702 21.6344 27.2324 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -5.3759 21.4835 26.4719 31.3126 43.0354 52.9601 66.4090 75.1009 100.4111 107.2106 113.0288 143.5465 168.8999 183.0984 199.9396 224.1115 243.5824 249.6282 281.8351 294.8545 302.4151 333.3954 366.3500 386.4768 410.8430 414.4622 442.4719 497.2893 527.7360 598.8999 620.7047 661.2795 671.6303 679.7938 698.2299 750.8971 810.8753 815.5218 816.3723 835.4879 859.8985 864.9839 898.9712 945.6976 958.3040 996.0976 1020.0361 1041.8733 1060.9954 1066.0981 1096.6426 1100.7794 1102.4311 1134.5158 1152.3432 1181.3884 1216.7553 1250.7595 1255.4527 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