Gaussian 09 GINC-KIMIK2019 CBGUSER 000241184 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 283.73549999999983 0 1 AuxInfo=1/0/N:16,18,9,10,13,14,15,7,8,6,17,11,12,1,5,4,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2/rA:31ClSSN2N2C3CC3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;;;;s2s6;;s6;s6;s3s4s8;s2s4s5;s9;s10;s5s8;s8;s1s13s14;s3;s7;s7;s9;s10;s15;s13;s14;s16;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5242.inp" -scrdir="/scratch/" chk=000241184.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000241184 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 35 32 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 13 13 14 14 15 16 16 16 18 18 18 17 7 12 11 18 11 12 12 15 7 9 10 19 20 11 15 16 13 21 14 22 17 24 17 25 23 26 27 28 29 30 31 1.7261 1.8239 1.7551 1.7504 1.801 1.3565 1.367 1.3627 1.36 1.4909 1.4057 1.4057 1.1087 1.1087 1.4135 1.4099 1.485 1.3965 1.0905 1.3965 1.0905 1.3968 1.09 1.3968 1.09 1.0977 1.0986 1.1026 1.1026 1.0982 1.0982 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 11 11 12 7 7 9 2 2 2 6 6 19 11 11 15 6 6 13 6 6 14 3 3 4 2 2 4 9 9 17 10 10 17 5 5 8 8 8 8 26 26 27 1 1 13 3 3 3 29 29 30 2 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 12 18 12 15 9 10 10 6 19 20 19 20 20 15 16 16 13 21 21 14 22 22 4 8 8 4 5 5 17 24 24 17 25 25 8 23 23 26 27 28 27 28 28 13 14 14 29 30 31 30 31 31 103.2498 105.2229 116.2997 116.4881 120.1289 120.1287 119.7424 103.9724 110.5411 110.5415 113.1374 113.1367 105.617 115.952 122.2418 121.8062 120.3756 120.0586 119.565 120.3757 120.0584 119.5651 118.3153 118.8295 122.8552 119.214 115.0667 125.7192 118.7387 120.6506 120.6105 118.7387 120.6508 120.6103 122.6858 115.8905 121.4238 112.6811 111.5197 111.5192 106.8779 106.8778 107.0319 118.9862 118.986 122.0277 111.7832 111.7832 107.8275 107.5391 108.9236 108.924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 7 7 18 18 11 11 11 12 12 11 11 15 15 12 12 9 9 9 10 10 10 7 7 10 10 7 7 9 9 15 15 16 16 11 11 16 16 11 11 11 15 15 15 6 6 21 21 6 6 22 22 9 9 24 24 10 10 25 25 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 7 7 7 12 12 11 11 18 18 18 11 11 12 12 12 12 15 15 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 6 19 20 4 5 4 8 29 30 31 3 8 2 5 2 4 8 23 2 19 20 2 19 20 13 21 13 21 14 22 14 22 3 4 3 4 5 23 5 23 26 27 28 26 27 28 17 24 17 24 17 25 17 25 1 14 1 14 1 13 1 13 -179.9969 58.2916 -58.2859 -0.0025 179.9982 -0.0005 179.9987 60.2985 -60.3114 179.9932 179.9985 -0.0006 179.9999 -0.0009 -179.9992 0.0015 -0.0007 -179.9973 89.96 -150.0713 -30.0087 -89.9774 29.9913 150.0539 179.7099 -0.6147 -0.3524 179.323 -179.7098 0.6149 0.3526 -179.3227 -179.9978 0.0013 0.0031 -179.9978 -0.0006 179.9958 179.9986 -0.0051 -179.9983 -59.7972 59.8012 0.0027 120.2037 -120.1979 0.0942 179.9443 -179.5829 0.2673 -0.0944 -179.9447 179.5825 -0.2678 -179.8367 0.1706 0.3131 -179.6796 179.8368 -0.1705 -0.3129 179.6798 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 186 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 31 31 31 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= 10731 NPrTT= 52417 LenC2= 8743 LenP2D= 26849. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 8.10D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00357 0.00886 0.00964 0.00975 0.01027 0.01515 0.01562 0.01816 0.01963 0.02026 0.02036 0.02068 0.02081 0.02109 0.02132 0.02133 0.02133 0.02134 0.02148 0.02173 0.04956 0.05444 0.06330 0.07305 0.07317 0.09928 0.10115 0.10416 0.12919 0.13801 0.15611 0.16000 0.16000 0.16000 0.16000 0.16006 0.16007 0.16016 0.16048 0.16139 0.17789 0.18712 0.22000 0.22922 0.23335 0.23424 0.24820 0.24992 0.25000 0.25000 0.25001 0.25004 0.25057 0.25207 0.25390 0.26824 0.29864 0.31893 0.32379 0.32742 0.32935 0.33398 0.33434 0.33847 0.33880 0.33900 0.33952 0.34049 0.34165 0.34754 0.34773 0.34818 0.34949 0.36282 0.41548 0.41713 0.42133 0.43356 0.45038 0.46041 0.46171 0.47625 0.49747 0.50577 0.52325 0.55023 RFO step: Lambda=-1.32665017D-07. 1 2 0.00051432 0.00000011 0.00000039 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 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 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 3.44849 3.62381 3.43871 3.44544 3.55158 2.56744 2.57916 2.57348 2.58200 2.85082 2.68139 2.68137 2.07972 2.07960 2.69857 2.67334 2.85168 2.66879 2.07107 2.66889 2.07111 2.66104 2.06660 2.66109 2.06668 2.07197 2.08484 2.09130 2.09127 2.07622 2.07612 2.08028 1.75099 1.75884 2.04010 2.01645 2.10665 2.10613 2.07040 1.90289 1.85809 1.85684 1.96930 1.97000 1.90002 2.00137 2.14496 2.13686 2.11399 2.08840 2.08080 2.11418 2.08824 2.08076 2.07572 2.06547 2.14200 2.08400 1.99945 2.19973 2.07012 2.11022 2.10285 2.06987 2.11028 2.10303 2.16674 2.02062 2.09583 1.93603 1.94320 1.94313 1.88660 1.88666 1.86538 2.07729 2.07811 2.12779 1.91522 1.91489 1.83844 1.91986 1.93678 1.93708 -3.13283 1.02106 -1.00345 -0.00488 3.13617 0.00275 -3.14008 1.06607 -1.04519 -3.13124 3.13965 -0.00064 3.14112 0.00014 -3.14061 0.00040 -0.00047 3.14139 1.56821 -2.65441 -0.49122 -1.56939 0.49117 2.65436 3.13874 -0.00603 -0.00676 3.13165 -3.13894 0.00604 0.00656 -3.13164 -3.13974 0.00057 0.00172 -3.14117 0.00002 3.14133 -3.14143 -0.00012 3.14090 -1.04054 1.03912 -0.00084 2.10090 -2.10262 0.00257 -3.13875 -3.13586 0.00601 -0.00217 3.13937 3.13604 -0.00560 -3.13763 0.00203 0.00368 -3.13984 3.13744 -0.00222 -0.00410 3.13942 0.00000 0.00006 0.00000 -0.00001 -0.00005 0.00006 0.00008 0.00003 -0.00001 0.00007 0.00002 0.00002 -0.00002 -0.00002 0.00006 -0.00002 0.00005 0.00001 0.00001 0.00000 0.00000 0.00005 0.00002 0.00005 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00008 -0.00003 -0.00003 -0.00003 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00004 -0.00001 -0.00003 0.00004 -0.00001 -0.00003 0.00004 0.00000 -0.00004 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00004 0.00004 -0.00008 0.00002 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00015 -0.00033 -0.00004 -0.00011 -0.00029 0.00011 0.00006 0.00006 0.00000 0.00021 0.00003 0.00003 0.00000 0.00001 0.00008 -0.00005 0.00003 -0.00002 0.00002 -0.00002 0.00002 0.00009 0.00005 0.00009 0.00005 0.00001 0.00004 0.00003 0.00003 0.00004 0.00004 0.00006 0.00020 0.00003 0.00002 0.00003 0.00001 0.00002 -0.00003 0.00016 0.00011 0.00012 -0.00013 -0.00014 -0.00010 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00002 0.00000 0.00003 -0.00003 0.00003 0.00004 -0.00006 0.00011 -0.00005 -0.00005 0.00011 -0.00005 -0.00005 0.00004 0.00006 -0.00010 -0.00007 0.00003 0.00003 0.00002 0.00002 -0.00003 0.00009 0.00009 -0.00018 0.00014 0.00014 0.00008 -0.00013 -0.00010 -0.00010 0.00002 0.00002 0.00002 -0.00011 0.00023 -0.00005 -0.00003 -0.00009 -0.00011 -0.00010 0.00007 0.00005 0.00023 -0.00015 -0.00022 0.00015 -0.00004 -0.00007 0.00000 0.00016 -0.00017 0.00001 0.00017 -0.00016 0.00003 0.00006 0.00002 0.00005 -0.00003 -0.00005 -0.00002 -0.00004 0.00003 0.00005 0.00001 0.00003 -0.00005 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00003 -0.00003 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00003 -0.00001 -0.00003 0.00000 0.00003 0.00001 0.00003 0.00003 0.00052 -0.00006 0.00001 0.00002 0.00001 0.00011 -0.00001 -0.00004 -0.00003 0.00001 0.00000 -0.00004 -0.00004 0.00006 0.00000 0.00009 0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00001 0.00003 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00014 0.00002 0.00000 -0.00009 0.00004 0.00005 -0.00009 0.00016 -0.00019 -0.00023 -0.00001 0.00001 0.00023 -0.00004 -0.00001 0.00005 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00005 -0.00002 -0.00003 0.00001 -0.00005 0.00004 0.00010 -0.00001 -0.00010 0.00010 0.00000 -0.00010 0.00012 -0.00001 -0.00011 -0.00009 0.00002 0.00002 0.00005 0.00005 -0.00004 0.00009 0.00009 -0.00018 0.00002 0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00027 -0.00024 -0.00031 -0.00008 -0.00001 0.00010 0.00004 0.00005 0.00004 0.00004 -0.00004 0.00003 0.00005 -0.00003 -0.00004 0.00004 -0.00006 0.00007 -0.00003 -0.00016 0.00015 -0.00009 -0.00022 0.00009 -0.00002 -0.00002 0.00004 0.00004 0.00003 0.00001 -0.00003 -0.00005 0.00002 -0.00004 0.00001 -0.00006 0.00006 -0.00007 0.00007 -0.00006 -0.00005 -0.00004 -0.00007 -0.00007 -0.00005 -0.00008 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 0.00002 0.00001 0.00004 -0.00009 -0.00003 -0.00007 0.00000 0.00010 0.00004 0.00008 0.00001 -0.00012 0.00019 -0.00010 -0.00010 -0.00028 0.00012 0.00017 0.00005 -0.00005 0.00017 0.00003 0.00003 -0.00004 -0.00004 0.00013 -0.00005 0.00012 -0.00001 0.00001 -0.00001 0.00001 0.00012 0.00006 0.00012 0.00006 0.00003 0.00004 0.00003 0.00002 0.00003 0.00003 0.00004 0.00006 0.00005 0.00002 -0.00006 0.00005 0.00006 -0.00011 0.00032 -0.00008 -0.00011 -0.00013 -0.00013 0.00014 -0.00004 0.00001 0.00004 0.00003 0.00001 -0.00003 0.00003 0.00001 -0.00004 0.00004 0.00001 -0.00006 0.00003 -0.00001 -0.00002 0.00021 -0.00006 -0.00015 0.00021 -0.00006 -0.00015 0.00016 0.00005 -0.00021 -0.00016 0.00004 0.00005 0.00007 0.00007 -0.00007 0.00018 0.00018 -0.00036 0.00016 0.00016 0.00008 -0.00015 -0.00011 -0.00012 -0.00025 -0.00022 -0.00029 -0.00019 0.00022 0.00006 0.00001 -0.00005 -0.00007 -0.00006 0.00003 0.00007 0.00028 -0.00018 -0.00025 0.00019 -0.00010 -0.00001 -0.00003 0.00000 -0.00002 -0.00008 -0.00005 -0.00008 0.00001 0.00004 0.00006 0.00009 0.00000 -0.00004 -0.00005 -0.00009 0.00005 0.00001 0.00001 -0.00003 0.00001 -0.00009 0.00004 -0.00005 -0.00004 -0.00003 -0.00006 -0.00008 -0.00007 -0.00009 -0.00001 -0.00003 -0.00004 -0.00006 -0.00001 0.00002 0.00003 0.00006 -0.00010 -0.00005 -0.00008 -0.00004 0.00011 0.00006 0.00008 0.00004 3.44837 3.62401 3.43861 3.44534 3.55130 2.56756 2.57933 2.57352 2.58195 2.85099 2.68142 2.68140 2.07968 2.07956 2.69870 2.67329 2.85180 2.66878 2.07108 2.66889 2.07112 2.66115 2.06667 2.66121 2.06675 2.07199 2.08487 2.09132 2.09129 2.07625 2.07616 2.08032 1.75104 1.75889 2.04012 2.01639 2.10670 2.10619 2.07029 1.90321 1.85801 1.85674 1.96917 1.96987 1.90016 2.00132 2.14497 2.13689 2.11401 2.08840 2.08077 2.11421 2.08825 2.08072 2.07577 2.06548 2.14194 2.08403 1.99944 2.19971 2.07033 2.11016 2.10270 2.07008 2.11022 2.10288 2.16690 2.02066 2.09562 1.93588 1.94324 1.94318 1.88666 1.88673 1.86531 2.07746 2.07829 2.12743 1.91538 1.91505 1.83852 1.91971 1.93667 1.93696 -3.13308 1.02084 -1.00373 -0.00507 3.13639 0.00281 -3.14007 1.06602 -1.04526 -3.13130 3.13968 -0.00057 3.14141 -0.00005 -3.14086 0.00059 -0.00056 3.14139 1.56819 -2.65441 -0.49125 -1.56947 0.49112 2.65428 3.13875 -0.00599 -0.00670 3.13174 -3.13894 0.00600 0.00651 -3.13173 -3.13969 0.00057 0.00173 -3.14120 0.00002 3.14124 -3.14139 -0.00017 3.14086 -1.04057 1.03907 -0.00092 2.10083 -2.10272 0.00256 -3.13878 -3.13590 0.00595 -0.00218 3.13939 3.13608 -0.00554 -3.13773 0.00197 0.00360 -3.13988 3.13755 -0.00216 -0.00402 3.13946 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000022 0.001469 0.000514 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.291057e-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 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 13 13 14 14 15 16 16 16 18 18 18 17 7 12 11 18 11 12 12 15 7 9 10 19 20 11 15 16 13 21 14 22 17 24 17 25 23 26 27 28 29 30 31 1.8249 1.9176 1.8197 1.8232 1.8794 1.3586 1.3648 1.3618 1.3663 1.5086 1.4189 1.4189 1.1005 1.1005 1.428 1.4147 1.509 1.4123 1.096 1.4123 1.096 1.4082 1.0936 1.4082 1.0936 1.0964 1.1032 1.1067 1.1067 1.0987 1.0986 1.1008 -DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 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 7 11 11 12 7 7 9 2 2 2 6 6 19 11 11 15 6 6 13 6 6 14 3 3 4 2 2 4 9 9 17 10 10 17 5 5 8 8 8 8 26 26 27 1 1 13 3 3 3 29 29 30 2 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 12 18 12 15 9 10 10 6 19 20 19 20 20 15 16 16 13 21 21 14 22 22 4 8 8 4 5 5 17 24 24 17 25 25 8 23 23 26 27 28 27 28 28 13 14 14 29 30 31 30 31 31 100.3241 100.7743 116.889 115.5338 120.702 120.6723 118.6253 109.0276 106.4607 106.3893 112.8327 112.8727 108.8631 114.6698 122.8973 122.4328 121.1224 119.6562 119.2211 121.1337 119.6474 119.2186 118.9301 118.3425 122.7273 119.4045 114.5603 126.0352 118.609 120.9065 120.4845 118.5949 120.9101 120.495 124.1448 115.7727 120.0825 110.9265 111.3369 111.3329 108.0939 108.0976 106.8783 119.0197 119.0667 121.9135 109.7342 109.715 105.3349 109.9999 110.9693 110.9862 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 12 12 12 7 7 18 18 11 11 11 12 12 11 11 15 15 12 12 9 9 9 10 10 10 7 7 10 10 7 7 9 9 15 15 16 16 11 11 16 16 11 11 11 15 15 15 6 6 21 21 6 6 22 22 9 9 24 24 10 10 25 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 7 7 7 12 12 11 11 18 18 18 11 11 12 12 12 12 15 15 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 6 19 20 4 5 4 8 29 30 31 3 8 2 5 2 4 8 23 2 19 20 2 19 20 13 21 13 21 14 22 14 22 3 4 3 4 5 23 5 23 26 27 28 26 27 28 17 24 17 24 17 25 17 25 1 14 1 14 1 13 1 -179.4982 58.5026 -57.4932 -0.2797 179.6894 0.1578 -179.9132 61.0811 -59.8852 -179.4071 179.8888 -0.0369 179.9731 0.0078 -179.9436 0.0231 -0.0268 179.9886 89.852 -152.0866 -28.145 -89.9193 28.1421 152.0836 179.8366 -0.3455 -0.3875 179.4305 -179.848 0.3462 0.376 -179.4298 -179.8936 0.0326 0.0983 -179.9756 0.001 179.9849 -179.9909 -0.0069 179.9604 -59.6187 59.5374 -0.0484 120.3726 -120.4714 0.147 -179.837 -179.6717 0.3443 -0.1245 179.8727 179.6821 -0.3207 -179.7732 0.116 0.2109 -179.8998 179.7621 -0.1271 -0.2352 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 283.73549999999983 AuxInfo=1/0/N:16,18,9,10,13,14,15,7,8,6,17,11,12,1,5,4,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2/rA:31ClSSN2N2C3CC3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;;;;s2s6;;s6;s6;s3s4s8;s2s4s5;s9;s10;s5s8;s8;s1s13s14;s3;s7;s7;s9;s10;s15;s13;s14;s16;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.681081 0.000000 11.122886 5.367842 0.000000 8.861560 2.700165 2.675126 0.000000 9.281176 2.638870 4.516103 2.429129 0.000000 4.505059 2.619619 6.644975 4.372574 5.211461 0.000000 5.995961 1.823853 5.172132 2.899331 4.077095 1.490916 0.000000 11.073008 4.483642 2.729073 2.432830 2.430665 6.666291 5.247347 0.000000 3.989274 3.400097 7.444565 5.216911 5.930281 1.405673 2.510507 7.447399 0.000000 3.989271 3.400288 7.444561 5.216991 5.930524 1.405675 2.510507 7.447571 2.431533 0.000000 10.217679 3.940761 1.750350 1.356514 2.765764 5.725171 4.245274 1.413514 6.541170 6.541264 0.000000 8.380221 1.755058 3.930744 1.367008 1.362682 4.079560 2.806060 2.729312 4.880299 4.880476 2.313451 0.000000 2.695784 4.572938 8.816479 6.578378 7.147815 2.431342 3.795026 8.794169 1.396506 2.809250 7.914060 6.170054 0.000000 2.695783 4.573081 8.816474 6.578440 7.148017 2.431342 3.795024 8.794315 2.809251 1.396504 7.914137 6.170194 2.443588 0.000000 10.582032 3.903639 4.013619 2.769402 1.359964 6.383212 5.114087 1.409873 7.118498 7.118732 2.393742 2.315060 8.390130 8.390329 0.000000 12.545357 5.968458 3.062363 3.793694 3.789304 8.114024 6.671304 1.484990 8.885722 8.885904 2.538284 4.214297 10.245788 10.245945 2.529791 0.000000 1.726147 5.035323 9.404423 7.138931 7.663179 2.778917 4.269826 9.372853 2.403516 2.403516 8.494544 6.699844 1.396755 1.396757 8.936921 10.839709 0.000000 10.068497 5.222508 1.801003 2.917760 5.278892 5.761565 4.420358 4.158787 6.533759 6.533624 2.821845 4.273990 7.840395 7.840280 5.200249 4.802458 8.394629 0.000000 6.510172 2.444291 4.755791 2.776867 4.295658 2.179670 1.108664 5.130491 3.404977 2.701577 4.024819 2.995113 4.573247 4.074056 5.178426 6.483990 4.813561 3.897142 0.000000 6.510163 2.444297 4.755754 2.776821 4.295608 2.179662 1.108665 5.130415 2.701637 3.404917 4.024758 2.995070 4.074094 4.573198 5.178357 6.483897 4.813552 3.897163 1.766368 0.000000 4.850162 3.486164 7.143454 5.022480 5.761000 2.168119 2.722311 7.154993 1.090509 3.420931 6.270971 4.744214 2.154593 3.899738 6.871606 8.548430 3.393361 6.299886 3.729893 2.504912 0.000000 4.850161 3.486490 7.143443 5.022624 5.761440 2.168120 2.722307 7.155307 3.420931 1.090509 6.271143 4.744532 3.899737 2.154593 6.872032 8.548761 3.393362 6.299635 2.504784 3.729799 4.323839 0.000000 11.342408 4.725958 4.917591 3.866180 2.087641 7.291268 6.097363 2.192382 7.984228 7.984481 3.411447 3.295421 9.207946 9.208166 1.097730 2.783917 9.741807 6.233217 6.200376 6.200322 7.730837 7.731295 0.000000 2.846294 5.370397 9.528850 7.339180 7.849001 3.422804 4.674529 9.498025 2.165685 3.899157 8.643843 6.923507 1.089954 3.428318 9.077989 10.931082 2.165486 8.553233 5.523248 4.782146 2.490262 4.989632 9.864802 0.000000 2.846288 5.370615 9.528844 7.339282 7.849331 3.422805 4.674529 9.498267 3.899157 2.165685 8.643971 6.923731 3.428316 1.089953 9.078318 10.931345 2.165486 8.553047 4.782085 5.523180 4.989632 2.490265 9.865169 4.323707 0.000000 13.124538 6.459493 4.158645 4.593330 4.016750 8.780426 7.388188 2.161100 9.527378 9.527594 3.459877 4.745515 10.858559 10.858748 2.658103 1.098626 11.444518 5.883707 7.267772 7.267683 9.189097 9.189489 2.451533 11.526225 11.526543 0.000000 12.926370 6.461254 2.984149 4.155421 4.442400 8.473087 7.015265 2.149911 9.362632 9.129666 2.869839 4.732257 10.716931 10.512999 3.264105 1.102589 11.214780 4.726655 6.656219 6.887357 9.111144 8.680560 3.551918 11.467127 11.128095 1.768066 0.000000 12.926267 6.461207 2.984247 4.155410 4.442355 8.473017 7.015216 2.149903 9.129421 9.362720 2.869855 4.732220 10.512765 10.716986 3.264065 1.102588 11.214686 4.726737 6.887417 6.656078 8.680179 9.111372 3.551899 11.127757 11.467276 1.768065 1.773011 0.000000 9.466157 4.859045 2.432626 2.847690 5.204860 5.220163 3.939715 4.406946 5.803315 6.163145 3.050357 4.107779 7.116536 7.414330 5.293599 5.206054 7.805972 1.098218 3.655028 3.198461 5.449802 6.112055 6.349470 7.742895 8.222472 6.248518 5.343557 5.041146 0.000000 9.466432 4.859256 2.432622 2.847879 5.204999 5.220444 3.939991 4.407024 6.163586 5.803412 3.050465 4.107960 7.414748 7.116662 5.293701 5.206092 7.806250 1.098213 3.198688 3.655356 6.112616 5.449724 6.349539 8.222968 7.742921 6.248546 5.041090 5.343668 1.771744 0.000000 10.812124 6.298123 2.378805 4.007327 6.339085 6.643630 5.380535 5.016696 7.372816 7.372679 3.770451 5.367776 8.634985 8.634865 6.164017 5.430447 9.178616 1.097596 4.812795 4.812777 7.128872 7.128619 7.159089 9.317641 9.317445 6.528875 5.230542 5.230603 1.786796 1.786797 0.000000 0.8821015 0.1078474 0.0996956 -9.99189 -9.98194 -9.96278 -9.95323 -9.93428 -9.93265 -9.92859 -9.92637 -9.91868 -9.91865 -9.91749 -9.91747 -9.90497 -9.18779 -7.71183 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74381 1.22405 0.97427 1.01008 1.08644 0.92505 1.78350 1.80202 1.80353 0.22826 0.22762 0.22693 0.68551 0.91171 0.93710 0.53082 0.95746 0.95413 0.74107 1.22730 0.97828 1.00680 1.09180 0.82231 1.79091 1.79617 1.80917 0.21147 0.21078 0.20899 0.61091 0.67838 0.83978 0.31363 0.46023 0.85582 0.74101 1.22739 0.97722 1.00756 1.08133 0.81436 1.79805 1.79089 1.80877 0.21043 0.21145 0.20930 0.70257 0.61233 0.83181 0.53676 0.28071 0.87569 1.15965 0.83037 0.87487 0.73759 1.00362 1.05702 0.89729 -0.01441 0.10478 0.29555 1.15972 0.83036 0.88632 0.72640 0.96198 1.10193 0.87401 -0.07550 0.21241 0.28457 1.17434 0.81395 0.75122 0.38756 0.89576 0.79358 0.91823 -0.18800 0.18729 -0.19885 1.17423 0.81409 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0.51717 0.23569 0.51465 0.22901 0.51394 0.22955 0.51394 0.22955 0.51126 0.25779 0.50681 0.24719 0.50681 0.24719 0.50571 0.21656 0.50571 0.21659 0.50563 0.23890 2.8302 3.1266 0.7305 4.2801 -125.7490 -127.8323 -121.3812 -2.2995 -0.2641 -1.1517 -0.7615 -2.8448 3.6063 -2.2995 -0.2641 -1.1517 188.8217 16.4842 -43.8679 30.8398 -42.1555 -19.4821 -22.3136 -3.2512 -7.8261 11.4110 -11749.5077 -1307.6240 -444.6710 -503.1027 -180.9036 -201.5730 -81.0774 -146.2255 -128.3133 -2144.2366 -1927.4067 -314.7503 -60.9778 -29.6668 -83.2457 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 0 283.73549999999983 AuxInfo=1/0/N:16,18,9,10,13,14,15,7,8,6,17,11,12,1,5,4,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2/rA:31ClSSN2N2C3CC3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;;;;s2s6;;s6;s6;s3s4s8;s2s4s5;s9;s10;s5s8;s8;s1s13s14;s3;s7;s7;s9;s10;s15;s13;s14;s16;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.020614 0.000000 11.223264 5.498349 0.000000 9.063966 2.759120 2.750761 0.000000 9.704685 2.688096 4.605861 2.429850 0.000000 4.644864 2.799912 6.657603 4.422656 5.390640 0.000000 6.153448 1.917640 5.203552 2.918067 4.149272 1.508589 0.000000 11.375251 4.566879 2.799213 2.446013 2.457234 6.774442 5.297813 0.000000 4.106018 3.596269 7.459833 5.284487 6.146034 1.418929 2.544611 7.579628 0.000000 4.106430 3.596608 7.468770 5.292104 6.156217 1.418918 2.544227 7.592682 2.440449 0.000000 10.411267 4.009450 1.823248 1.358631 2.782624 5.766796 4.258636 1.428022 6.599195 6.609737 0.000000 8.716592 1.819685 4.010039 1.364833 1.361825 4.222369 2.870425 2.747989 5.048927 5.056437 2.320757 0.000000 2.793959 4.799822 8.830585 6.668051 7.421186 2.465634 3.847331 8.963383 1.412263 2.828905 7.993752 6.377682 0.000000 2.794642 4.800104 8.838335 6.674236 7.429704 2.465809 3.847212 8.974579 2.829166 1.412318 8.002626 6.383726 2.462202 0.000000 10.968444 3.958372 4.083047 2.756712 1.366335 6.527882 5.165837 1.414670 7.297869 7.310658 2.393103 2.307712 8.624473 8.635413 0.000000 12.853775 6.075599 3.131465 3.834254 3.837568 8.232872 6.739895 1.509045 9.026522 9.041243 2.580179 4.256996 10.421455 10.434381 2.562877 0.000000 1.824862 5.276377 9.421151 7.239795 7.963863 2.820014 4.328602 9.561992 2.425260 2.425155 8.586463 6.926148 1.408160 1.408188 9.198467 11.035462 0.000000 9.893620 5.214288 1.879415 2.907077 5.285883 5.552593 4.279251 4.215007 6.318850 6.323812 2.852646 4.254735 7.604323 7.608660 5.221051 4.910338 8.149901 0.000000 6.657106 2.466686 4.754819 2.743033 4.280038 2.185297 1.100538 5.110767 3.432279 2.721755 3.984225 2.979195 4.618327 4.113237 5.145856 6.486323 4.862099 3.763731 0.000000 6.657867 2.465622 4.743185 2.730712 4.268170 2.185738 1.100475 5.095183 2.723023 3.432314 3.969947 2.968568 4.114372 4.618899 5.131292 6.469938 4.863002 3.756446 1.790351 0.000000 4.963451 3.651073 7.165440 5.083525 5.945504 2.180230 2.753128 7.271103 1.095964 3.435896 6.322997 4.890161 2.169522 3.925106 7.024575 8.674369 3.417689 6.112695 3.759682 2.521527 0.000000 4.964167 3.651529 7.181839 5.097450 5.964082 2.180142 2.752352 7.295149 3.435858 1.095984 6.342407 4.903797 3.924867 2.169561 7.048055 8.701459 3.417633 6.121680 2.519733 3.759067 4.345139 0.000000 11.790559 4.778455 4.976693 3.852434 2.090886 7.461609 6.158116 2.181383 8.195901 8.209781 3.406111 3.288883 9.487398 9.499496 1.096437 2.792538 10.054554 6.256981 6.171409 6.156705 7.910266 7.935699 0.000000 2.922182 5.593994 9.538752 7.430671 8.130542 3.459095 4.728837 9.671774 2.185640 3.922472 8.725090 7.134105 1.093599 3.449621 9.321522 11.110610 2.177461 8.313975 5.572216 4.824412 2.509079 5.018417 10.157598 0.000000 2.923528 5.594223 9.551380 7.440360 8.144043 3.459289 4.728602 9.689933 3.922775 2.185763 8.739333 7.143468 3.449729 1.093642 9.339183 11.131861 2.177633 8.321009 4.823095 5.572652 5.018698 2.509182 10.177309 4.347430 0.000000 13.467353 6.533915 4.230562 4.610071 4.032701 8.902713 7.442861 2.164173 9.677524 9.693410 3.485133 4.758610 11.054476 11.068547 2.666814 1.103248 11.665593 5.984220 7.250414 7.233546 9.319207 9.348395 2.436877 11.729457 11.752684 0.000000 13.199168 6.568596 3.040160 4.197036 4.490504 8.573335 7.076603 2.171910 9.480617 9.263672 2.910622 4.774979 10.864010 10.673592 3.296052 1.106666 11.379690 4.845053 6.655866 6.875021 9.217572 8.815922 3.563720 11.615983 11.299859 1.788924 0.000000 13.189096 6.568120 3.040563 4.196398 4.490934 8.567345 7.073130 2.171850 9.242081 9.488221 2.910035 4.774838 10.652402 10.868606 3.296553 1.106653 11.370909 4.843586 6.887917 6.636521 8.782389 9.237742 3.564672 11.269768 11.628424 1.788955 1.777792 0.000000 9.313014 4.826541 2.476645 2.806497 5.162692 5.017090 3.799698 4.405095 5.586482 5.972746 3.033252 4.052861 6.886047 7.205891 5.256256 5.250400 7.577971 1.098688 3.551165 3.054143 5.250379 5.959407 6.311716 7.507194 8.019773 6.279445 5.402153 5.093599 0.000000 9.306765 4.802707 2.476345 2.786318 5.144350 5.003058 3.780058 4.396059 5.955141 5.580678 3.021830 4.031686 7.191508 6.882009 5.242770 5.247620 7.569521 1.098636 3.042694 3.524138 5.936900 5.249195 6.299421 8.003343 7.507546 6.275892 5.097283 5.398441 1.799941 0.000000 10.539182 6.288369 2.416267 3.999077 6.352366 6.392228 5.225386 5.077559 7.105635 7.105798 3.800661 5.352205 8.327750 8.328083 6.193305 5.546624 8.853253 1.100838 4.673971 4.672795 6.898853 6.899017 7.193337 9.002812 9.003427 6.646673 5.356845 5.359415 1.812353 1.812495 0.000000 0.8322196 0.1045277 0.0962603 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= 211 211 211 211 211 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 10731 NPrTT= 52417 LenC2= 8710 LenP2D= 26643. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 9.05D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 211 212 212 212 212 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1867.43382736778 -1867.48518022511 -0.051352857330 -1867.74362177034 -0.258441545227 -1867.75117368873 -0.007551918397 -1867.77737569618 -0.026202007451 -1867.77875395595 -0.001378259763 -1867.77887243817 -0.000118482223 -1867.77888627362 -0.000013835451 -1867.77889094928 -0.000004675661 -1867.77903418284 -0.000143233556 -1867.77903434843 -0.000000165593 -1867.77903419584 0.000000152587 -1867.77903451945 -0.000000323603 -1867.77903453292 -0.000000013477 -1867.77903453317 -0.000000000246 -1867.77903453323 -0.000000000056 -1867.77903453328 -0.000000000056 -1867.77903453 17 1.862287266772e+03 -7.467404498106e+03 2.207135760956e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 939524096 MDV= 586481130 LenX= 586481130 LenY= 586427789 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.11349323e+00 1.23011401e+00 2.87412092e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 17 16 16 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.045439819 -0.005911797 -0.001942748 -0.008873410 -0.028569771 -0.006458413 0.039689145 0.014635408 0.003794448 -0.005759508 -0.003373696 -0.000824817 -0.004227489 -0.005993437 -0.001398969 -0.000924831 0.010056957 0.002220334 0.005694984 0.026027056 0.005826520 0.002754206 -0.010490538 -0.002262619 0.003202953 -0.000470536 0.003839107 0.003386040 0.001148183 -0.003548407 -0.017274594 -0.011432392 -0.002755819 0.023111736 0.004859087 0.001405107 -0.001679608 -0.002298073 0.007282546 -0.001401878 0.001000721 -0.007652277 -0.004471510 0.002026530 0.000408212 0.013993760 0.001973640 0.000655904 0.022031703 0.002842981 0.000950633 -0.026847345 0.011236020 0.002084104 -0.001476072 -0.005069622 -0.000053652 -0.001464827 -0.004612696 -0.002131152 0.002194281 -0.000064482 0.002744061 0.002252042 0.001097018 -0.002461733 0.000566113 0.001854110 0.000423164 -0.002182881 -0.000605095 0.001804507 -0.002136224 0.000232056 -0.001990096 -0.000930738 -0.004190222 -0.000935844 0.001172648 0.003106805 -0.001058840 0.001096260 0.002375709 0.002289602 -0.000077324 -0.001575446 0.001807825 -0.000047594 -0.000646021 -0.002300885 0.004069781 0.000831539 0.000240198 0.045439819 0.009745185 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1867.79552550930 -1867.79555067136 -0.000025162065 -1867.79555053709 0.000000134267 -1867.79555080179 -0.000000264698 -1867.79555081751 -0.000000015719 -1867.79555082314 -0.000000005630 -1867.79555082323 -0.000000000086 -1867.79555082324 -0.000000000014 -1867.79555082329 -0.000000000047 -1867.79555082 9 1.861340671010e+03 -7.411527493112e+03 2.179744011752e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 939524096 MDV= 586481130 LenX= 586481130 LenY= 586427789 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= 26565 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 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 -100.705129 -88.109930 -88.098484 -14.021428 -14.012431 -9.999483 -9.989620 -9.973305 -9.957398 -9.941693 -9.938787 -9.934841 -9.932606 -9.926987 -9.926950 -9.925058 -9.925041 -9.911364 -9.184150 -7.711177 -7.699438 -7.009883 -6.996223 -6.995836 -5.734373 -5.728776 -5.722736 -5.721057 -5.717357 -5.709071 -0.925689 -0.833801 -0.815653 -0.777128 -0.768331 -0.729607 -0.723487 -0.696446 -0.685502 -0.643447 -0.632226 -0.603083 -0.575693 -0.570982 -0.553202 -0.534896 -0.490412 -0.465165 -0.452277 -0.441351 -0.423686 -0.412412 -0.403769 -0.399972 -0.395830 -0.390701 -0.388225 -0.379019 -0.374030 -0.367166 -0.365408 -0.354755 -0.353215 -0.327864 -0.322687 -0.317259 -0.305714 -0.300565 -0.284124 -0.276210 -0.270958 -0.261354 -0.245430 -0.222625 -0.220111 -0.211719 -0.200541 -0.078509 -0.064513 -0.062099 -0.054748 -0.019328 -0.017086 0.000942 0.019166 0.041412 0.060497 0.076883 0.092720 0.098114 0.103424 0.113981 0.120422 0.129386 0.140384 0.141796 0.146109 0.152143 0.152288 0.156969 0.161973 0.165837 0.171185 0.183639 0.197704 0.200496 0.210705 0.227593 0.239615 0.240770 0.243320 0.253729 0.266728 0.272205 0.274299 0.275878 0.282358 0.289697 0.297487 0.310933 0.316470 0.319608 0.324160 0.330127 0.341891 0.347696 0.350984 0.351239 0.357189 0.367012 0.376281 0.381187 0.390476 0.390581 0.397507 0.412650 0.420502 0.422520 0.427681 0.430102 0.448359 0.454258 0.469254 0.481200 0.494445 0.501005 0.510065 0.542849 0.555380 0.564703 0.572226 0.596537 0.602042 0.609931 0.614439 0.630164 0.631575 0.638281 0.646344 0.670081 0.682127 0.683389 0.697198 0.711918 0.728510 0.744477 0.753891 0.783034 0.795441 0.817767 0.851979 0.853476 0.883482 0.903413 0.913905 0.933587 0.942161 0.948127 0.958337 0.987794 1.013765 1.032265 1.036949 1.055589 1.058170 1.064989 1.081317 1.087778 1.132372 1.147931 1.169672 1.191449 1.199804 1.236285 1.281326 1.306093 1.333565 1.417570 1.441279 1.460551 5.106203 5.127685 5.130349 5.144600 5.235061 5.240208 5.872729 5.903398 5.908031 7.410653 7.482159 8.801230 22.297825 22.348220 22.442281 22.494038 22.535407 22.553225 22.560767 22.596112 22.612399 22.654474 22.667936 22.692628 22.761989 31.504219 31.537445 191.660762 191.746145 217.701960 137.016896 121.096008 121.095977 22.044762 22.045703 15.956080 15.954686 15.956703 15.954808 15.955115 15.956037 15.955516 15.956319 15.954316 15.955289 15.954391 15.955715 15.955991 21.398074 18.392473 18.392804 20.479093 20.497481 20.497572 17.452401 17.461076 17.452683 17.472178 17.461164 17.472719 1.823365 2.086164 1.826414 1.981691 1.949628 1.990617 1.800820 1.614532 1.942360 1.759650 1.629345 1.810473 1.762184 1.446486 2.061873 1.509506 1.505013 1.361580 1.448906 1.254808 1.447727 1.043673 1.240165 1.350685 1.177624 0.998380 1.583413 1.118505 1.655294 1.177571 1.183957 1.447821 1.241263 1.718163 1.373128 1.813145 1.416239 1.908866 1.871156 1.323565 2.378776 2.020275 1.141382 1.713474 1.863729 1.928951 1.817966 1.791510 1.671341 1.709192 1.463594 2.021089 2.522358 2.022786 2.354258 2.455198 2.054567 1.450334 1.286257 1.283677 1.413429 1.203083 1.272163 1.242100 1.239167 1.372507 1.207288 1.368488 1.398703 1.363581 0.906655 1.230263 1.032092 1.636323 1.300017 0.834759 1.267769 1.423206 1.818237 1.373577 1.569781 1.573521 1.331480 1.268681 1.313059 1.400458 1.654349 1.274009 1.336724 1.625431 1.539399 1.299983 1.711616 1.227387 1.948255 1.925542 1.467640 1.805901 2.011069 2.542119 1.848888 1.513274 1.991049 2.049543 1.848340 2.272097 2.521405 2.055789 2.076786 2.086812 1.564894 2.189862 2.578353 1.916890 2.026143 2.317847 2.666825 2.852919 3.230367 2.439230 2.575508 2.366337 3.135973 2.522846 2.572347 2.560106 2.084106 2.645343 2.535688 2.247385 2.125395 3.059976 2.476088 2.581149 2.622821 2.541338 2.482146 2.978058 2.443661 2.530290 2.849723 2.859591 2.845146 2.881887 2.954932 2.972661 2.856881 3.127299 2.862500 2.804579 2.681483 2.959507 3.006972 2.530124 2.915945 3.387319 2.758920 2.868258 2.871734 2.486723 2.639368 2.949915 2.799134 2.831276 2.838923 2.666614 2.801820 3.817692 3.022519 4.138498 13.840693 13.838202 13.882335 13.879086 13.876064 13.880555 16.519177 16.515540 16.580952 29.755992 29.803186 34.856775 57.405786 57.408042 57.401477 57.409191 57.392831 57.408022 57.401799 57.402456 57.396543 57.386185 57.395202 57.387856 57.381905 80.071702 80.069973 495.222080 495.320117 561.914590 1.861340671010D+03 PT1632.500S 2018-01-19T16:00:40.000+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 Cl S S N N C C C C C C C C C C C C C H H H H H H H H H H H H H -0.012289 0.346190 0.282370 0.053676 0.037790 0.464917 -0.840476 0.484209 -0.352178 -0.352254 -0.397321 -0.432603 -0.209750 -0.209734 -0.419591 -0.802092 -0.145268 -0.855417 0.281186 0.281160 0.247115 0.247143 0.256334 0.256511 0.256513 0.230952 0.246007 0.246005 0.277730 0.277702 0.255464 0.00000 -9.99948 -9.98962 -9.97331 -9.95740 -9.94169 -9.93879 -9.93484 -9.93261 -9.92699 -9.92695 -9.92506 -9.92504 -9.91136 -9.18415 -7.71118 -7.69944 -7.00988 -6.99622 -6.99584 -5.73437 -5.72878 -5.72274 -5.72106 -5.71736 -5.70907 -0.92569 -0.83380 -0.81565 -0.77713 -0.76833 -0.72961 -0.72349 -0.69645 -0.68550 -0.64345 -0.63223 -0.60308 -0.57569 -0.57098 -0.55320 -0.53490 -0.49041 -0.46516 -0.45228 -0.44135 -0.42369 -0.41241 -0.40377 -0.39997 -0.39583 -0.39070 -0.38823 -0.37902 -0.37403 -0.36717 -0.36541 -0.35475 -0.35321 -0.32786 -0.32269 -0.31726 -0.30571 -0.30056 -0.28412 -0.27621 -0.27096 -0.26135 -0.24543 -0.22262 -0.22011 -0.21172 -0.20054 -0.07851 -0.06451 -0.06210 -0.05475 -0.01933 -0.01709 0.00094 0.01917 0.04141 0.06050 0.07688 0.09272 0.09811 0.10342 0.11398 0.12042 0.12939 0.14038 0.14180 0.14611 0.15214 0.15229 0.15697 0.16197 0.16584 0.17119 0.18364 0.19770 0.20050 0.21070 0.22759 0.23962 0.24077 0.24332 0.25373 0.26673 0.27220 0.27430 0.27588 0.28236 0.28970 0.29749 0.31093 0.31647 0.31961 0.32416 0.33013 0.34189 0.34770 0.35098 0.35124 0.35719 0.36701 0.37628 0.38119 0.39048 0.39058 0.39751 0.41265 0.42050 0.42252 0.42768 0.43010 0.44836 0.45426 0.46925 0.48120 0.49445 0.50100 0.51007 0.54285 0.55538 0.56470 0.57223 0.59654 0.60204 0.60993 0.61444 0.63016 0.63158 0.63828 0.64634 0.67008 0.68213 0.68339 0.69720 0.71192 0.72851 0.74448 0.75389 0.78303 0.79544 0.81777 0.85198 0.85348 0.88348 0.90341 0.91391 0.93359 0.94216 0.94813 0.95834 0.98779 1.01376 1.03227 1.03695 1.05559 1.05817 1.06499 1.08132 1.08778 1.13237 1.14793 1.16967 1.19145 1.19980 1.23629 1.28133 1.30609 1.33357 1.41757 1.44128 1.46055 5.10620 5.12768 5.13035 5.14460 5.23506 5.24021 5.87273 5.90340 5.90803 7.41065 7.48216 8.80123 22.29783 22.34822 22.44228 22.49404 22.53541 22.55323 22.56077 22.59611 22.61240 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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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74383 1.22402 0.97457 1.01043 1.08780 0.92831 1.78182 1.80241 1.80330 0.22892 0.22788 0.22727 0.65720 0.91313 0.93024 0.56437 0.98007 0.97148 0.74110 1.22725 0.97895 1.00671 1.09258 0.85040 1.78946 1.79514 1.80941 0.21203 0.21142 0.20934 0.58692 0.65762 0.83765 0.32710 0.50215 0.88439 0.74106 1.22732 0.97822 1.00717 1.08403 0.84919 1.79584 1.79025 1.80900 0.21112 0.21199 0.20963 0.66839 0.59707 0.82944 0.53417 0.33814 0.90303 1.15964 0.83038 0.87455 0.73682 1.01884 1.04574 0.89414 0.00747 0.07283 0.29437 1.15976 0.83032 0.88926 0.73570 0.94657 1.10930 0.87154 -0.09218 0.22395 0.28457 1.17438 0.81400 0.75204 0.39979 0.89184 0.78449 0.90973 -0.19875 0.19390 -0.21162 1.17432 0.81409 0.71638 0.86267 0.87948 0.80620 0.96312 0.08469 0.15629 0.34663 1.17435 0.81408 0.75620 0.33431 0.90545 0.89493 0.79440 -0.14424 -0.19448 0.19318 1.17441 0.81404 0.75500 0.54930 0.91496 0.76370 0.92673 0.06441 0.23282 0.16881 1.17441 0.81404 0.75501 0.54910 0.91555 0.76525 0.92462 0.06831 0.24157 0.15603 1.17443 0.81391 0.75145 0.67378 0.89125 0.87764 0.78301 0.09917 0.06367 0.24445 1.17442 0.81423 0.77121 0.53969 0.88825 0.86376 0.79561 0.05215 0.26393 0.24266 1.17438 0.81409 0.75414 0.51576 0.91962 0.77827 0.91832 0.02879 0.22509 0.07977 1.17438 0.81409 0.75411 0.51597 0.91838 0.77699 0.92078 0.02370 0.22141 0.08881 1.17445 0.81405 0.77117 0.50297 0.88144 0.94336 0.75104 0.16736 0.19330 0.21638 1.17417 0.81433 0.72154 0.73834 0.86302 0.94099 0.93411 0.14009 0.23402 0.22533 1.17452 0.81399 0.75228 0.64369 0.74785 0.83004 0.95014 -0.04486 0.23726 -0.00525 1.17429 0.81432 0.72876 0.81049 0.82513 0.90168 0.96371 0.13653 0.20734 0.25320 0.50821 0.21267 0.50811 0.21231 0.51445 0.24141 0.51445 0.24143 0.51519 0.23032 0.51135 0.23178 0.51133 0.23181 0.50930 0.26288 0.50501 0.24862 0.50501 0.24860 0.50574 0.21771 0.50561 0.21726 0.50557 0.24650 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 Cl S S N N C C C C C C C C C C C C C H H H H H H H H H H H H H -0.057085 0.280386 0.214935 0.065214 0.041209 0.490201 -0.803866 0.471806 -0.364189 -0.363892 -0.372763 -0.405885 -0.208224 -0.208624 -0.415533 -0.785952 -0.099659 -0.815438 0.279121 0.279581 0.244142 0.244117 0.254491 0.256872 0.256860 0.227819 0.246361 0.246384 0.276547 0.277132 0.247930 0.00000 1.24359885e+00 1.16820439e+00 2.80906976e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1609 2.9693 0.7140 4.3952 -127.5738 -130.2621 -121.7145 -2.3350 -0.1171 -1.7556 -1.0570 -3.7453 4.8023 -2.3350 -0.1171 -1.7556 233.0365 9.0387 -44.4578 25.5692 -49.3245 -20.6813 -24.3330 -4.7729 -9.1548 10.5489 -12231.1015 -1384.9176 -449.4838 -352.5060 -139.2218 -66.5753 -90.4673 -118.5599 -135.1722 -2248.8446 -1993.9375 -327.6174 -70.9929 -19.6650 -40.5637 0 -1867.7955508 4.362E-9 3.629E-5 -0.7858372,-2.78457,3.5704071,-1.7360436,-0.0870719,-1.3052698 C01 [X(C13H13Cl1N2S2)] 1.2435988 1.1682044 0.280907 @ 0.000004958 -0.000000608 -0.000001602 0.000056634 -0.000037510 -0.000018125 -0.000038050 0.000019171 0.000005041 -0.000024780 0.000051007 -0.000005793 0.000033437 -0.000030877 -0.000023871 -0.000013121 0.000036852 0.000005121 0.000039977 0.000045041 0.000008259 0.000021691 -0.000094062 -0.000019261 -0.000021497 -0.000005449 0.000013129 -0.000022249 0.000001364 -0.000015191 0.000021800 0.000068400 0.000014119 -0.000050180 -0.000062459 0.000035911 0.000102052 0.000010865 -0.000018044 0.000103013 0.000003161 0.000020069 -0.000065767 0.000041123 0.000005739 0.000044956 0.000014257 0.000007088 -0.000186614 -0.000006614 -0.000005989 0.000084185 -0.000057522 -0.000008885 -0.000016278 -0.000018574 -0.000003622 -0.000015313 -0.000020295 -0.000004973 -0.000000303 0.000001755 0.000005758 0.000000477 0.000004490 -0.000005445 0.000020579 0.000004595 0.000002337 -0.000017735 -0.000002763 0.000013393 -0.000016387 0.000004238 -0.000015602 -0.000009977 -0.000020937 -0.000002838 0.000003487 0.000010848 0.000002304 0.000004036 0.000011197 0.000004582 -0.000018209 0.000007030 0.000003425 -0.000018707 0.000008071 -0.000000837 -0.000006114 0.000014205 0.000003805 283.73549999999983 AuxInfo=1/0/N:16,18,9,10,13,14,15,7,8,6,17,11,12,1,5,4,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2/rA:31ClSSN2N2C3CC3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;;;;s2s6;;s6;s6;s3s4s8;s2s4s5;s9;s10;s5s8;s8;s1s13s14;s3;s7;s7;s9;s10;s15;s13;s14;s16;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000241184 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H13ClN2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 283.73549999999983 0 1 AuxInfo=1/0/N:16,18,9,10,13,14,15,7,8,6,17,11,12,1,5,4,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2/rA:31ClSSN2N2C3CC3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;;;;s2s6;;s6;s6;s3s4s8;s2s4s5;s9;s10;s5s8;s8;s1s13s14;s3;s7;s7;s9;s10;s15;s13;s14;s16;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5783.inp" -scrdir="/scratch/" chk=000241184-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 000241184 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 35 32 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000180 0.000047 0.038402 0.012963 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.473825e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1502.6472800105 230 520 230 77 77 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 31 31 31 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 0 283.73549999999983 AuxInfo=1/0/N:16,18,9,10,13,14,15,7,8,6,17,11,12,1,5,4,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2/rA:31ClSSN2N2C3CC3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;;;;s2s6;;s6;s6;s3s4s8;s2s4s5;s9;s10;s5s8;s8;s1s13s14;s3;s7;s7;s9;s10;s15;s13;s14;s16;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.020614 0.000000 11.223264 5.498349 0.000000 9.063966 2.759120 2.750761 0.000000 9.704685 2.688095 4.605861 2.429850 0.000000 4.644864 2.799912 6.657602 4.422656 5.390639 0.000000 6.153448 1.917640 5.203551 2.918068 4.149271 1.508589 0.000000 11.375250 4.566879 2.799212 2.446013 2.457235 6.774442 5.297813 0.000000 4.106018 3.596269 7.459833 5.284488 6.146034 1.418929 2.544612 7.579628 0.000000 4.106430 3.596609 7.468769 5.292104 6.156217 1.418918 2.544227 7.592681 2.440449 0.000000 10.411267 4.009450 1.823247 1.358631 2.782625 5.766795 4.258636 1.428022 6.599195 6.609737 0.000000 8.716592 1.819685 4.010039 1.364832 1.361825 4.222368 2.870424 2.747989 5.048928 5.056436 2.320757 0.000000 2.793958 4.799823 8.830585 6.668052 7.421187 2.465635 3.847332 8.963383 1.412263 2.828906 7.993753 6.377682 0.000000 2.794642 4.800104 8.838335 6.674237 7.429704 2.465809 3.847212 8.974579 2.829166 1.412318 8.002626 6.383725 2.462203 0.000000 10.968444 3.958371 4.083047 2.756712 1.366335 6.527882 5.165837 1.414671 7.297869 7.310658 2.393103 2.307712 8.624473 8.635413 0.000000 12.853775 6.075599 3.131465 3.834254 3.837569 8.232872 6.739895 1.509045 9.026523 9.041243 2.580179 4.256997 10.421456 10.434381 2.562878 0.000000 1.824862 5.276377 9.421150 7.239795 7.963862 2.820014 4.328602 9.561992 2.425260 2.425155 8.586463 6.926148 1.408160 1.408188 9.198467 11.035462 0.000000 9.893620 5.214288 1.879415 2.907077 5.285882 5.552592 4.279251 4.215006 6.318850 6.323811 2.852646 4.254735 7.604323 7.608660 5.221051 4.910338 8.149901 0.000000 6.657105 2.466686 4.754820 2.743033 4.280038 2.185296 1.100538 5.110768 3.432279 2.721754 3.984226 2.979194 4.618327 4.113236 5.145857 6.486324 4.862099 3.763732 0.000000 6.657867 2.465622 4.743184 2.730712 4.268170 2.185738 1.100475 5.095183 2.723023 3.432314 3.969947 2.968567 4.114372 4.618899 5.131292 6.469938 4.863002 3.756446 1.790350 0.000000 4.963450 3.651073 7.165439 5.083525 5.945504 2.180229 2.753127 7.271103 1.095963 3.435895 6.322997 4.890160 2.169522 3.925106 7.024574 8.674369 3.417689 6.112694 3.759681 2.521527 0.000000 4.964167 3.651530 7.181839 5.097451 5.964081 2.180143 2.752353 7.295149 3.435859 1.095985 6.342407 4.903796 3.924868 2.169561 7.048055 8.701459 3.417633 6.121680 2.519733 3.759067 4.345139 0.000000 11.790559 4.778455 4.976693 3.852434 2.090886 7.461609 6.158116 2.181383 8.195902 8.209781 3.406111 3.288883 9.487399 9.499496 1.096438 2.792539 10.054555 6.256981 6.171410 6.156705 7.910266 7.935699 0.000000 2.922181 5.593994 9.538753 7.430672 8.130542 3.459095 4.728837 9.671774 2.185640 3.922472 8.725091 7.134105 1.093599 3.449622 9.321523 11.110610 2.177461 8.313975 5.572215 4.824412 2.509079 5.018418 10.157599 0.000000 2.923528 5.594223 9.551380 7.440360 8.144043 3.459289 4.728602 9.689933 3.922775 2.185763 8.739333 7.143468 3.449729 1.093641 9.339183 11.131862 2.177633 8.321008 4.823094 5.572652 5.018698 2.509182 10.177309 4.347430 0.000000 13.467353 6.533914 4.230561 4.610070 4.032701 8.902713 7.442861 2.164172 9.677525 9.693410 3.485133 4.758610 11.054476 11.068547 2.666814 1.103248 11.665592 5.984220 7.250414 7.233546 9.319206 9.348395 2.436877 11.729457 11.752683 0.000000 13.199168 6.568596 3.040160 4.197035 4.490504 8.573335 7.076603 2.171910 9.480618 9.263672 2.910622 4.774979 10.864011 10.673592 3.296052 1.106665 11.379690 4.845054 6.655866 6.875021 9.217572 8.815922 3.563720 11.615984 11.299859 1.788923 0.000000 13.189095 6.568119 3.040562 4.196398 4.490934 8.567345 7.073129 2.171850 9.242081 9.488220 2.910034 4.774838 10.652402 10.868606 3.296553 1.106652 11.370908 4.843586 6.887917 6.636521 8.782389 9.237742 3.564672 11.269768 11.628424 1.788955 1.777792 0.000000 9.313014 4.826541 2.476646 2.806498 5.162693 5.017090 3.799698 4.405096 5.586482 5.972745 3.033253 4.052861 6.886047 7.205891 5.256257 5.250401 7.577971 1.098688 3.551165 3.054143 5.250379 5.959407 6.311717 7.507195 8.019773 6.279446 5.402154 5.093600 0.000000 9.306765 4.802708 2.476345 2.786319 5.144350 5.003058 3.780058 4.396059 5.955141 5.580678 3.021831 4.031686 7.191508 6.882009 5.242771 5.247620 7.569521 1.098637 3.042695 3.524138 5.936899 5.249195 6.299422 8.003344 7.507546 6.275892 5.097284 5.398441 1.799942 0.000000 10.539182 6.288369 2.416267 3.999077 6.352366 6.392227 5.225385 5.077559 7.105635 7.105797 3.800660 5.352204 8.327749 8.328082 6.193305 5.546624 8.853252 1.100838 4.673971 4.672794 6.898852 6.899017 7.193338 9.002812 9.003426 6.646673 5.356846 5.359414 1.812353 1.812494 0.000000 C13H13ClN2S2 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 0 283.73549999999983 AuxInfo=1/0/N:16,18,9,10,13,14,15,7,8,6,17,11,12,1,5,4,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2/rA:31ClSSN2N2C3CC3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;;;;s2s6;;s6;s6;s3s4s8;s2s4s5;s9;s10;s5s8;s8;s1s13s14;s3;s7;s7;s9;s10;s15;s13;s14;s16;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8322197 0.1045277 0.0962603 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= 10731 NPrTT= 52417 LenC2= 8710 LenP2D= 26643. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 9.05D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 211 211 211 211 211 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1867.46879757658 -1867.49628722241 -0.027489645830 -1867.75857785286 -0.262290630450 -1867.76339697300 -0.004819120143 -1867.79325918553 -0.029862212531 -1867.79521753721 -0.001958351675 -1867.79539662781 -0.000179090605 -1867.79541104179 -0.000014413978 -1867.79541607531 -0.000005033522 -1867.79547963465 -0.000063559339 -1867.79547992292 -0.000000288273 -1867.79547972335 0.000000199572 -1867.79548013490 -0.000000411544 -1867.79548015363 -0.000000018732 -1867.79548015464 -0.000000001011 -1867.79548015479 -0.000000000151 -1867.79548015483 -0.000000000043 -1867.79548015 17 1.861341088190e+03 -7.411528811627e+03 2.179744963272e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206423. IVT= 180448 IEndB= 180448 NGot= 939524096 MDV= 586480754 LenX= 586480754 LenY= 586427413 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= 26565 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359035409. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.23D-14 1.04D-09 XBig12= 6.26D+02 1.32D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.23D-14 1.04D-09 XBig12= 1.37D+02 2.50D+00. 93 vectors produced by pass 2 Test12= 1.23D-14 1.04D-09 XBig12= 1.71D+00 1.78D-01. 93 vectors produced by pass 3 Test12= 1.23D-14 1.04D-09 XBig12= 1.05D-03 3.64D-03. 78 vectors produced by pass 4 Test12= 1.23D-14 1.04D-09 XBig12= 1.77D-07 7.52D-05. 18 vectors produced by pass 5 Test12= 1.23D-14 1.04D-09 XBig12= 2.72D-11 6.04D-07. 3 vectors produced by pass 6 Test12= 1.23D-14 1.04D-09 XBig12= 4.36D-15 9.08D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 471 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 337.924 1.717 175.296 0.309 0.098 126.392 549.472 -13.226 357.316 0.830 0.172 242.245 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1943.100S 2018-01-19T16:09:04.000+01:00 -100.70512 -88.10991 -88.09846 -14.02142 -14.01242 -9.99947 -9.98961 -9.97331 -9.95739 -9.94169 -9.93878 -9.93485 -9.93260 -9.92699 -9.92695 -9.92506 -9.92505 -9.91136 -9.18414 -7.71116 -7.69942 -7.00988 -6.99622 -6.99583 -5.73435 -5.72876 -5.72272 -5.72104 -5.71733 -5.70905 -0.92568 -0.83379 -0.81565 -0.77712 -0.76833 -0.72960 -0.72348 -0.69645 -0.68550 -0.64344 -0.63222 -0.60308 -0.57569 -0.57099 -0.55319 -0.53490 -0.49041 -0.46517 -0.45227 -0.44135 -0.42369 -0.41240 -0.40376 -0.39997 -0.39583 -0.39069 -0.38822 -0.37902 -0.37403 -0.36716 -0.36540 -0.35475 -0.35322 -0.32787 -0.32269 -0.31725 -0.30570 -0.30056 -0.28412 -0.27620 -0.27096 -0.26134 -0.24543 -0.22262 -0.22010 -0.21171 -0.20053 -0.07850 -0.06450 -0.06210 -0.05475 -0.01931 -0.01708 0.00096 0.01917 0.04144 0.06050 0.07689 0.09273 0.09811 0.10343 0.11398 0.12043 0.12939 0.14038 0.14179 0.14611 0.15213 0.15229 0.15697 0.16199 0.16585 0.17120 0.18366 0.19770 0.20050 0.21074 0.22760 0.23963 0.24079 0.24334 0.25373 0.26673 0.27217 0.27433 0.27590 0.28237 0.28969 0.29745 0.31094 0.31647 0.31962 0.32416 0.33010 0.34193 0.34769 0.35103 0.35123 0.35717 0.36702 0.37628 0.38119 0.39047 0.39058 0.39746 0.41265 0.42052 0.42251 0.42768 0.43011 0.44844 0.45428 0.46927 0.48120 0.49444 0.50104 0.51007 0.54286 0.55539 0.56471 0.57222 0.59651 0.60203 0.60995 0.61441 0.63018 0.63154 0.63829 0.64634 0.67008 0.68215 0.68341 0.69720 0.71197 0.72852 0.74448 0.75392 0.78309 0.79543 0.81779 0.85199 0.85350 0.88349 0.90343 0.91392 0.93360 0.94217 0.94811 0.95835 0.98781 1.01376 1.03219 1.03695 1.05559 1.05816 1.06499 1.08135 1.08781 1.13244 1.14792 1.16968 1.19145 1.19982 1.23631 1.28134 1.30608 1.33357 1.41755 1.44127 1.46056 5.10621 5.12770 5.13037 5.14462 5.23507 5.24024 5.87273 5.90341 5.90804 7.41067 7.48218 8.80124 22.29782 22.34822 22.44230 22.49403 22.53541 22.55322 22.56077 22.59611 22.61240 22.65448 22.66793 22.69263 22.76198 31.50423 31.53746 191.66079 191.74617 217.70197 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 Cl S S N N C C C C C C C C C C C C C H H H H H H H H H H H H H -0.057037 0.280455 0.214765 0.065183 0.041155 0.490225 -0.803860 0.471746 -0.364145 -0.363925 -0.372532 -0.405891 -0.208240 -0.208608 -0.415474 -0.785988 -0.099689 -0.815432 0.279086 0.279563 0.244138 0.244121 0.254485 0.256869 0.256848 0.227838 0.246380 0.246400 0.276522 0.277121 0.247922 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 Cl S S N N C C C C C C C C C C C C C -0.057037 0.280455 0.214765 0.065183 0.041155 0.490225 -0.245211 0.471746 -0.120007 -0.119804 -0.372532 -0.405891 0.048629 0.048241 -0.160990 -0.065371 -0.099689 -0.013867 0.00000 -1.27946564e+00 1.16227645e+00 -4.01575441e-03 3.37924214e+02 1.71690986e+00 1.75295830e+02 3.08815895e-01 9.82036753e-02 1.26392467e+02 -10.2636 -5.0114 -4.9329 -0.0017 -0.0004 0.0014 6.0567 16.8621 30.1700 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.0124 16.8115 30.1647 46.0690 73.7592 77.1153 101.3128 109.0296 134.4400 142.4854 153.5362 170.9879 234.8876 236.0812 266.9609 310.8885 317.0886 351.9031 368.4664 392.3405 406.4199 412.5840 431.6252 457.6879 496.8732 608.9873 625.9865 628.7553 641.2230 649.5757 665.1998 688.9820 729.3964 763.4596 802.0968 812.3844 827.6686 841.8142 891.0120 924.9451 951.6590 965.0546 975.6515 986.7771 995.4619 1000.7181 1047.1332 1062.3179 1072.2318 1090.1588 1127.9316 1171.4744 1184.6919 1213.7840 1220.5422 1241.8054 1253.6037 1292.0586 1296.8488 1340.2525 1368.3286 1377.8187 1395.5769 1405.0233 1434.6783 1441.5231 1450.4262 1453.5008 1461.2362 1478.3372 1494.6503 1537.2000 1586.9965 1600.8486 2974.3627 3026.1075 3046.1938 3051.1356 3088.6262 3121.0231 3132.0665 3137.0326 3139.0876 3151.3683 3155.9895 3171.7719 3174.8799 5.6235 4.0064 9.3722 3.9751 7.9811 3.9248 4.5925 1.0546 1.0998 8.6601 4.1276 8.4371 4.4038 3.6110 5.2964 4.3454 6.9187 2.6667 12.0851 10.8264 2.8665 7.2325 3.6592 4.6152 3.4153 8.2329 6.8478 6.1773 6.9530 5.7289 7.1426 7.7086 3.2845 7.7386 4.2539 8.3844 1.2487 1.8211 1.5206 1.3603 1.3634 1.3760 1.1794 1.2872 1.5322 4.2521 1.5137 5.1755 2.7675 1.2597 1.1094 6.9070 1.1270 2.4966 2.7242 1.8428 5.6924 3.0423 1.2676 1.1678 2.2363 7.4332 2.8514 1.2275 1.0537 1.0912 1.5714 1.1748 1.0432 2.4910 2.0625 4.9938 7.4244 6.2738 1.0373 1.0280 1.0578 1.0975 1.0988 1.1083 1.0927 1.0901 1.0900 1.1043 1.1057 1.0952 1.0964 0.0001 0.0007 0.0050 0.0050 0.0256 0.0138 0.0278 0.0074 0.0117 0.1036 0.0573 0.1453 0.1432 0.1186 0.2224 0.2474 0.4099 0.1946 0.9667 0.9819 0.2790 0.7254 0.4017 0.5696 0.4968 1.7990 1.5810 1.4388 1.6844 1.4242 1.8621 2.1560 1.0296 2.6576 1.6125 3.2602 0.5040 0.7603 0.7112 0.6857 0.7275 0.7551 0.6615 0.7385 0.8945 2.5089 0.9779 3.4412 1.8746 0.8820 0.8316 5.5847 0.9319 2.1671 2.3911 1.6744 5.2706 2.9924 1.2561 1.2360 2.4670 8.3140 3.2721 1.4277 1.2778 1.3360 1.9478 1.4623 1.3124 3.2076 2.7148 6.9525 11.0170 9.4729 5.4066 5.5462 5.7833 6.0198 6.1758 6.3607 6.3154 6.3206 6.3281 6.4614 6.4886 6.4918 6.5113 0.0279 0.0007 0.0713 0.4871 0.0155 5.4497 1.2178 0.0038 0.5459 0.6419 2.2001 0.0476 0.0111 1.4369 4.6597 0.0640 1.9924 0.8435 6.2525 5.4795 0.0008 17.3215 2.7420 5.2387 25.4725 0.0105 0.0367 9.4687 1.9467 17.4784 4.6161 24.4919 15.0489 2.5621 14.0945 68.9912 0.0164 47.3068 1.1287 6.9671 0.1441 0.0156 6.6867 3.0763 14.5095 49.6337 8.4743 110.6584 42.6312 6.3918 4.7263 170.3093 0.1396 1.1617 2.6050 20.7467 5.0413 131.5485 0.1893 40.2877 418.4886 0.1258 5.6603 17.6756 14.9901 26.2602 36.7523 2.0747 16.9241 83.8117 129.2253 167.9903 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