Gaussian 09 GINC-KIMIK2030 CBGUSER 000243345 EM64L-G09RevD.01 21-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 307.69069999999977 0 1 AuxInfo=1/0/N:17,18,19,13,14,12,11,16,15,21,20,9,8,10,7,1,6,5,3,4,2/E:(2,3)(4,5)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.1,20.1/rA:32ClSO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;;;s2;s7;s2;s5s8;s7;s8;s9;s9;s10;s5s11;s12;s13;s14;s6s18s19;s1s15s17;s11;s12;s13;s14;s15;s16;s17;s18;s19;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9780.inp" -scrdir="/scratch/" chk=000243345.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 000243345 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 35 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 2 2 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 21 3 4 7 9 10 16 20 31 32 8 11 10 12 13 14 15 16 22 17 23 18 24 19 25 21 26 27 21 28 20 29 20 30 1.7234 1.4569 1.4557 1.7666 1.7152 1.3907 1.3271 1.3891 1.0053 1.0052 1.4259 1.3708 1.4307 1.4325 1.4027 1.4038 1.4338 1.4358 1.0962 1.3709 1.1027 1.3872 1.0962 1.387 1.0981 1.3692 1.093 1.0984 1.425 1.0917 1.4196 1.0859 1.4195 1.0858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 7 10 20 20 31 2 2 8 7 7 10 2 2 13 5 5 8 7 7 16 8 8 17 9 9 18 9 9 19 10 10 21 5 5 11 12 12 21 13 13 20 14 14 20 6 6 18 1 1 15 2 2 2 2 2 2 5 6 6 6 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 4 7 9 7 9 9 16 31 32 32 8 11 11 10 12 12 13 14 14 8 15 15 16 22 22 17 23 23 18 24 24 19 25 25 21 26 26 11 27 27 21 28 28 20 29 29 20 30 30 18 19 19 15 17 17 119.4103 106.2556 108.7413 108.8214 109.3026 103.0543 118.3347 120.3344 120.3311 115.7728 122.9835 117.0123 119.9835 117.1195 124.7307 118.1437 120.7568 119.8051 119.4083 122.3498 117.2299 120.419 119.2932 121.9024 118.8025 120.9945 119.2497 119.7034 121.0209 119.7714 119.2058 121.0243 119.511 119.462 118.5155 118.8196 122.664 122.8178 117.3122 119.8685 119.5874 121.2013 119.2069 119.2723 120.3057 120.422 119.2558 120.3015 120.4427 119.9771 119.9914 119.9996 119.8731 117.8541 122.2706 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 3 3 4 4 9 9 3 3 4 4 7 7 16 16 10 10 31 31 32 32 2 2 11 11 2 2 8 8 7 7 12 12 7 7 10 10 2 2 14 14 2 2 13 13 5 5 8 8 7 7 22 22 8 8 23 23 9 9 24 24 9 9 25 25 10 10 26 26 12 12 28 28 13 13 29 29 14 14 30 30 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 7 7 7 7 7 7 9 9 9 9 9 9 10 10 16 16 20 20 20 20 8 8 8 8 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 20 20 20 20 20 20 20 20 8 11 8 11 8 11 13 14 13 14 13 14 8 15 11 27 18 19 18 19 10 12 10 12 16 22 16 22 5 15 5 15 17 23 17 23 18 24 18 24 19 25 19 25 21 26 21 26 5 27 5 27 21 28 21 28 20 29 20 29 20 30 20 30 1 17 1 17 1 15 1 15 6 19 6 19 6 18 6 18 158.4166 -23.2412 28.6405 -153.0173 -87.3056 91.0365 -163.2522 14.752 -31.3182 146.686 84.2836 -97.7122 0.1472 -179.4455 -1.7395 178.697 12.0616 -169.9909 169.8859 -12.1666 174.6169 -6.3009 -3.6779 175.4043 -176.1172 4.4037 2.2773 -177.2018 2.5231 -177.8968 -176.6215 2.9586 178.4143 -4.2278 -2.5121 174.8458 179.4415 -0.0725 1.4295 -178.0846 -179.4464 -0.0421 -1.4151 177.9892 178.2952 -1.3695 -1.3059 179.0294 0.5408 -179.9065 -179.9639 -0.4111 0.4141 179.6507 -176.932 2.3047 -0.3887 179.539 179.1281 -0.9443 0.3601 -179.6601 -179.0445 0.9353 179.6453 -0.8899 -0.7037 178.7612 -179.1665 1.3584 1.5815 -177.8936 177.2681 -0.6792 -2.6595 179.3932 -177.254 0.693 2.7663 -179.2867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 192 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 32 32 32 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= 12246 NPrTT= 61897 LenC2= 10569 LenP2D= 33535. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.39D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00131 0.00950 0.01559 0.01582 0.01703 0.01717 0.01758 0.01832 0.01836 0.01850 0.01923 0.01948 0.01967 0.01986 0.02013 0.02047 0.02067 0.02111 0.02119 0.02133 0.02145 0.02168 0.02179 0.02219 0.02300 0.02446 0.02638 0.10355 0.10764 0.12877 0.13442 0.15774 0.15901 0.15962 0.15999 0.15999 0.16000 0.16001 0.16013 0.16053 0.16114 0.16198 0.18640 0.21998 0.22343 0.22469 0.22578 0.22850 0.23759 0.24263 0.24597 0.24703 0.24889 0.25000 0.25017 0.25632 0.28738 0.30862 0.32689 0.33568 0.33879 0.33896 0.34107 0.34158 0.34520 0.34637 0.35295 0.35297 0.36843 0.38901 0.39363 0.40085 0.40520 0.41056 0.41992 0.43989 0.44117 0.44329 0.45268 0.46023 0.46383 0.46776 0.46953 0.47731 0.49090 0.49555 0.49910 0.53447 0.59045 0.92813 RFO step: Lambda=-4.14944811D-07. 1 2 0.00150670 0.00000070 0.00000056 0.00000044 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 3.43986 3.09721 3.09802 3.65559 3.53990 2.62432 2.54143 2.62374 1.92018 1.92017 2.69809 2.61898 2.75900 2.71000 2.65757 2.65920 2.70508 2.71018 2.06892 2.63678 2.06749 2.65522 2.06893 2.65479 2.06931 2.62630 2.06452 2.07049 2.69439 2.06663 2.70123 2.07105 2.70227 2.07114 2.13233 1.82605 1.87105 1.90356 1.87947 1.82951 2.05916 2.11159 2.11099 2.06046 2.14490 2.00013 2.13813 2.00568 2.20125 2.07624 2.07613 2.06530 2.13980 2.15018 2.04832 2.08467 2.05290 2.10424 2.12596 2.10301 2.08117 2.09766 2.07035 2.10014 2.11218 2.07039 2.09965 2.11281 2.07978 2.06133 2.14206 2.15917 2.03266 2.09135 2.08716 2.10545 2.09049 2.10365 2.08969 2.08981 2.10321 2.08964 2.09028 2.10287 2.10185 2.07841 2.08642 2.06168 2.13503 2.91363 -0.21955 0.60532 -2.52785 -1.40329 1.74672 -2.64579 0.43039 -0.32203 2.75415 1.70331 -1.50369 0.00418 -3.13076 -0.02269 3.12272 0.00351 -3.12731 3.12640 -0.00442 3.09778 -0.04918 -0.05289 3.08334 -3.11226 0.04286 0.03772 -3.09036 0.03192 -3.11646 -3.10472 0.03009 3.12108 -0.07615 -0.02607 3.05988 3.10523 -0.00205 0.03198 -3.07530 -3.10812 0.00575 -0.03447 3.07940 3.12493 -0.01146 -0.01027 3.13652 0.00257 3.14022 3.13046 -0.01507 0.00228 3.13003 -3.08315 0.04460 -0.00614 -3.13866 3.10088 -0.03163 0.01112 3.14123 -3.10254 0.02758 3.13888 -0.01430 -0.00817 3.12184 -3.13432 0.01870 0.02100 -3.10917 3.13650 -0.01572 -0.01417 3.11680 -3.13904 0.01317 0.01403 -3.11694 -0.00015 -0.00014 -0.00002 0.00012 0.00018 -0.00008 -0.00012 0.00007 0.00001 0.00001 -0.00003 -0.00007 0.00004 0.00001 -0.00005 -0.00002 0.00001 0.00010 -0.00001 -0.00002 0.00000 0.00005 0.00000 0.00004 0.00000 0.00001 -0.00001 0.00000 0.00005 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00005 -0.00002 -0.00003 0.00007 0.00001 0.00000 -0.00001 -0.00004 -0.00002 0.00006 -0.00003 0.00001 0.00002 -0.00002 -0.00004 0.00006 -0.00003 0.00005 -0.00002 -0.00005 0.00004 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00003 -0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00002 0.00001 0.00002 -0.00003 0.00003 -0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00002 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00024 -0.00013 0.00074 0.00106 -0.00011 -0.00003 0.00004 -0.00007 -0.00007 -0.00023 -0.00018 0.00001 -0.00004 -0.00019 -0.00020 0.00013 0.00011 -0.00001 -0.00003 0.00008 0.00009 -0.00002 0.00009 -0.00002 -0.00014 -0.00005 0.00001 -0.00008 -0.00008 -0.00004 -0.00006 -0.00005 -0.00007 0.00008 -0.00007 0.00005 0.00015 0.00010 -0.00041 0.00020 0.00002 0.00003 -0.00007 -0.00014 -0.00023 0.00037 -0.00013 0.00003 0.00010 -0.00006 -0.00030 0.00037 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0.00000 -0.00010 0.00026 -0.00015 -0.00009 0.00007 0.00001 -0.00010 0.00021 -0.00011 -0.00009 0.00009 -0.00001 -0.00010 0.00011 0.00000 -0.00010 -0.00009 0.00019 -0.00008 -0.00013 0.00021 0.00124 0.00097 0.00103 0.00077 0.00120 0.00094 0.00054 0.00063 0.00048 0.00057 0.00070 0.00079 0.00017 0.00060 -0.00091 0.00092 -0.00034 -0.00031 -0.00005 -0.00001 -0.00045 -0.00012 -0.00017 0.00016 -0.00022 -0.00008 -0.00049 -0.00034 0.00034 -0.00009 0.00004 -0.00040 0.00000 -0.00002 0.00034 0.00033 0.00007 -0.00011 0.00001 -0.00018 -0.00006 0.00003 0.00000 0.00010 -0.00024 -0.00025 0.00017 0.00017 0.00108 -0.00080 0.00094 -0.00094 -0.00006 -0.00016 -0.00004 -0.00014 -0.00007 0.00002 0.00012 0.00021 0.00004 0.00001 -0.00005 -0.00009 -0.00008 0.00013 -0.00008 0.00013 0.00002 -0.00019 0.00012 -0.00009 0.00017 0.00013 0.00008 0.00004 -0.00015 -0.00012 -0.00012 -0.00008 3.43957 3.09685 3.09789 3.65658 3.54123 2.62409 2.54121 2.62390 1.92016 1.92016 2.69793 2.61877 2.75911 2.71000 2.65737 2.65905 2.70513 2.71045 2.06889 2.63673 2.06751 2.65536 2.06893 2.65492 2.06930 2.62625 2.06448 2.07049 2.69446 2.06658 2.70122 2.07101 2.70227 2.07109 2.13230 1.82601 1.87116 1.90398 1.87933 1.82913 2.05946 2.11163 2.11102 2.06039 2.14470 1.99991 2.13854 2.00551 2.20129 2.07637 2.07596 2.06504 2.14023 2.15001 2.04857 2.08459 2.05259 2.10449 2.12602 2.10297 2.08114 2.09773 2.07013 2.10032 2.11223 2.07018 2.09986 2.11281 2.07968 2.06159 2.14191 2.15908 2.03273 2.09136 2.08706 2.10566 2.09038 2.10356 2.08978 2.08981 2.10310 2.08975 2.09028 2.10277 2.10176 2.07860 2.08634 2.06155 2.13524 2.91487 -0.21858 0.60636 -2.52709 -1.40209 1.74766 -2.64525 0.43103 -0.32156 2.75472 1.70401 -1.50290 0.00435 -3.13016 -0.02359 3.12364 0.00316 -3.12762 3.12635 -0.00443 3.09733 -0.04930 -0.05306 3.08350 -3.11248 0.04277 0.03723 -3.09070 0.03226 -3.11655 -3.10468 0.02969 3.12108 -0.07617 -0.02573 3.06021 3.10530 -0.00216 0.03198 -3.07547 -3.10819 0.00577 -0.03446 3.07950 3.12469 -0.01171 -0.01010 3.13668 0.00365 3.13942 3.13140 -0.01602 0.00223 3.12987 -3.08318 0.04446 -0.00621 -3.13864 3.10100 -0.03143 0.01116 3.14124 -3.10259 0.02749 3.13879 -0.01417 -0.00825 3.12197 -3.13430 0.01851 0.02112 -3.10925 3.13667 -0.01559 -0.01408 3.11684 -3.13920 0.01305 0.01391 -3.11702 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000184 0.000033 0.005335 0.001507 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.562804e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 2 2 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 21 3 4 7 9 10 16 20 31 32 8 11 10 12 13 14 15 16 22 17 23 18 24 19 25 21 26 27 21 28 20 29 20 30 1.8203 1.639 1.6394 1.9345 1.8732 1.3887 1.3449 1.3884 1.0161 1.0161 1.4278 1.3859 1.46 1.4341 1.4063 1.4072 1.4315 1.4342 1.0948 1.3953 1.0941 1.4051 1.0948 1.4049 1.095 1.3898 1.0925 1.0957 1.4258 1.0936 1.4294 1.096 1.43 1.096 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 = 0.0|-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 3 3 3 4 4 7 10 20 20 31 2 2 8 7 7 10 2 2 13 5 5 8 7 7 16 8 8 17 9 9 18 9 9 19 10 10 21 5 5 11 12 12 21 13 13 20 14 14 20 6 6 18 1 1 15 2 2 2 2 2 2 5 6 6 6 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 4 7 9 7 9 9 16 31 32 32 8 11 11 10 12 12 13 14 14 8 15 15 16 22 22 17 23 23 18 24 24 19 25 25 21 26 26 11 27 27 21 28 28 20 29 29 20 30 30 18 19 19 15 17 17 122.1738 104.6248 107.203 109.066 107.6857 104.8235 117.981 120.9854 120.9506 118.0557 122.8935 114.599 122.5057 114.9169 126.1225 118.9599 118.9535 118.3328 122.6016 123.1961 117.3599 119.4429 117.6227 120.5641 121.8085 120.4933 119.2424 120.1871 118.6221 120.3289 121.0192 118.6247 120.301 121.0549 119.1629 118.1054 122.731 123.711 116.4629 119.8256 119.5856 120.6332 119.7764 120.5302 119.7304 119.7374 120.505 119.7276 119.7641 120.4854 120.4274 119.0843 119.5431 118.1254 122.3283 -DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 3 3 4 4 9 9 3 3 4 4 7 7 16 16 10 10 31 31 32 32 2 2 11 11 2 2 8 8 7 7 12 12 7 7 10 10 2 2 14 14 2 2 13 13 5 5 8 8 7 7 22 22 8 8 23 23 9 9 24 24 9 9 25 25 10 10 26 26 12 12 28 28 13 13 29 29 14 14 30 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 7 7 7 7 7 7 9 9 9 9 9 9 10 10 16 16 20 20 20 20 8 8 8 8 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 20 20 20 20 20 20 20 8 11 8 11 8 11 13 14 13 14 13 14 8 15 11 27 18 19 18 19 10 12 10 12 16 22 16 22 5 15 5 15 17 23 17 23 18 24 18 24 19 25 19 25 21 26 21 26 5 27 5 27 21 28 21 28 20 29 20 29 20 30 20 30 1 17 1 17 1 15 1 15 6 19 6 19 6 18 6 166.9386 -12.5791 34.6825 -144.8353 -80.4025 100.0797 -151.5927 24.6598 -18.4512 157.8013 97.5923 -86.1552 0.2397 -179.3793 -1.3 178.9189 0.2008 -179.1819 179.1292 -0.2535 177.4897 -2.8178 -3.0302 176.6623 -178.3191 2.4555 2.161 -177.0644 1.8288 -178.5598 -177.8874 1.7241 178.8248 -4.363 -1.4939 175.3183 177.9163 -0.1173 1.8321 -176.2015 -178.0823 0.3293 -1.975 176.4367 179.0453 -0.6569 -0.5886 179.7092 0.1471 179.9212 179.3622 -0.8636 0.1309 179.3376 -176.6512 2.5555 -0.3519 -179.8318 177.6676 -1.8123 0.637 179.9795 -177.7622 1.5803 179.8443 -0.8193 -0.468 178.8683 -179.5831 1.0715 1.2033 -178.1421 179.7084 -0.9006 -0.8117 178.5793 -179.854 0.7546 0.8037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 307.69069999999977 AuxInfo=1/0/N:17,18,19,13,14,12,11,16,15,21,20,9,8,10,7,1,6,5,3,4,2/E:(2,3)(4,5)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.1,20.1/rA:32ClSO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;;;s2;s7;s2;s5s8;s7;s8;s9;s9;s10;s5s11;s12;s13;s14;s6s18s19;s1s15s17;s11;s12;s13;s14;s15;s16;s17;s18;s19;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.126232 0.000000 8.363791 1.456863 0.000000 6.799119 1.455687 2.514815 0.000000 5.091792 4.588808 5.158137 5.308295 0.000000 9.772615 5.907834 6.517157 6.542852 8.130936 0.000000 5.958669 1.766566 2.585352 2.626605 2.826933 6.534798 0.000000 4.534875 2.810064 3.899227 3.084015 2.471919 6.998240 1.425879 0.000000 7.516852 1.715196 2.582645 2.590673 5.193927 4.192688 2.726070 3.552568 0.000000 4.008351 4.100616 5.003019 4.501779 1.390724 7.768187 2.437198 1.430709 4.718278 0.000000 6.705394 2.683223 2.851626 3.816009 2.426534 6.971199 1.370832 2.421978 3.473706 2.765605 0.000000 3.978292 3.221450 4.533414 2.849675 3.750283 7.134451 2.532335 1.432532 3.861269 2.456123 3.761732 0.000000 7.015674 2.714816 3.867152 3.000124 5.660947 3.690008 3.466845 3.785584 1.402705 4.928775 4.435264 3.672407 0.000000 8.682882 2.702950 2.904677 3.813663 5.791740 3.689723 3.593734 4.626883 1.403754 5.607575 3.876237 5.161786 2.423187 0.000000 2.682487 5.292652 6.323086 5.433863 2.411389 8.522186 3.762070 2.485985 5.809909 1.433830 4.199112 2.833249 5.739202 6.791188 0.000000 6.293929 4.030787 4.276771 5.020378 1.327064 7.776313 2.422157 2.786427 4.684451 2.333905 1.435826 4.214029 5.449808 5.055467 3.623882 0.000000 2.701058 4.589331 5.899861 4.118751 4.204547 7.921217 3.770232 2.440087 5.090408 2.815148 4.860216 1.370879 4.668353 6.379126 2.447199 5.000845 0.000000 7.758472 4.007322 4.994960 4.358035 6.576021 2.432198 4.674602 4.949417 2.428482 5.922531 5.475933 4.844082 1.387211 2.807259 6.630402 6.381031 5.659592 0.000000 9.314140 3.999192 4.282056 4.961512 6.690771 2.432284 4.770949 5.628436 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74381 1.22404 0.97437 1.00992 1.08835 0.92424 1.79396 1.79176 1.80322 0.22773 0.22785 0.22704 0.81505 0.78769 0.93223 0.75976 0.71193 0.95185 0.74087 1.22761 0.97481 1.00597 1.13509 0.46309 1.80040 1.80055 1.79993 0.20801 0.20720 0.20800 0.76096 0.76224 0.74831 0.45532 0.27427 0.38357 1.13251 0.85908 0.95382 1.02764 1.22533 0.96716 1.22265 0.43771 0.27317 0.46651 1.13250 0.85910 0.95115 1.03099 1.24023 1.17303 1.00690 0.45055 0.42721 0.29949 1.15976 0.83028 0.89027 0.75072 1.03265 0.89979 0.99245 0.23582 -0.00082 0.21888 1.15905 0.83135 0.81712 0.75630 1.04573 0.98515 1.12766 0.31330 0.20375 0.42572 1.17427 0.81372 0.74443 0.51581 0.86048 0.91642 0.87625 0.03390 0.07632 0.07473 1.17429 0.81373 0.75087 0.45695 0.86830 0.87751 0.88466 -0.09265 0.01954 -0.06069 1.17413 0.81390 0.73367 0.53241 0.88085 0.91944 0.90155 0.10145 0.00712 0.11227 1.17437 0.81379 0.76428 0.39914 0.88119 0.86207 0.84182 0.07406 0.05624 0.15425 1.17435 0.81397 0.75251 0.55514 0.88250 0.89820 0.84746 0.12442 0.14600 -0.00008 1.17434 0.81392 0.75342 0.56968 0.88712 0.85419 0.89004 0.17221 0.05522 0.15969 1.17438 0.81399 0.75633 0.51576 0.87403 0.91371 0.83044 0.11690 -0.03073 0.18798 1.17438 0.81401 0.75509 0.53304 0.84611 0.96634 0.80306 0.02568 0.19341 0.09654 1.17434 0.81396 0.75133 0.53905 0.88272 0.86254 0.88825 0.19345 0.06579 0.12354 1.17441 0.81411 0.77031 0.50419 0.83787 0.87254 0.87684 0.17169 0.16693 0.18730 1.17436 0.81399 0.75221 0.54102 0.85679 0.89783 0.87332 0.03669 0.18863 0.12208 1.17428 0.81414 0.74596 0.53107 0.86832 0.93564 0.84911 0.12991 0.17521 0.18745 1.17428 0.81414 0.74611 0.52898 0.89230 0.89830 0.86159 0.20636 0.04135 0.23388 1.17446 0.81408 0.77459 0.31394 0.82705 0.92008 0.80717 0.01894 -0.18688 0.03785 1.17439 0.81394 0.75557 0.62111 0.83500 0.83678 0.92469 0.06740 0.03174 0.08253 0.50526 0.21961 0.49957 0.18976 0.51184 0.23791 0.50807 0.22019 0.50686 0.20398 0.51411 0.23659 0.51269 0.22647 0.51746 0.24307 0.51744 0.24304 0.50091 0.18956 0.50093 0.18953 5.5568 -3.9231 4.2342 8.0123 -113.6362 -131.0230 -144.4970 -15.1647 17.1689 10.8309 16.0825 -1.3042 -14.7783 -15.1647 17.1689 10.8309 278.8138 12.5067 62.3392 58.8092 -39.9402 82.2317 29.7471 0.5132 42.5856 -2.8978 -5752.9087 -2408.9960 -1266.0522 -792.5233 281.1156 -665.9309 75.5939 -78.8791 35.5362 -1370.9269 -1219.4247 -580.7873 -98.7888 19.9298 -153.8875 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 0 307.69069999999977 AuxInfo=1/0/N:17,18,19,13,14,12,11,16,15,21,20,9,8,10,7,1,6,5,3,4,2/E:(2,3)(4,5)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.1,20.1/rA:32ClSO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;;;s2;s7;s2;s5s8;s7;s8;s9;s9;s10;s5s11;s12;s13;s14;s6s18s19;s1s15s17;s11;s12;s13;s14;s15;s16;s17;s18;s19;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.391706 0.000000 8.776903 1.638972 0.000000 7.147703 1.639401 2.869737 0.000000 5.187090 4.754486 5.335880 5.582570 0.000000 9.987057 6.065855 6.716168 6.741273 8.659476 0.000000 6.070080 1.934454 2.833616 2.915757 2.825253 6.857945 0.000000 4.646851 2.963198 4.172971 3.363845 2.506062 7.240801 1.427767 0.000000 7.755577 1.873235 2.830424 2.839463 5.528227 4.193307 3.017500 3.763379 0.000000 4.115697 4.272986 5.244526 4.791406 1.388728 8.152816 2.434452 1.459999 4.994052 0.000000 6.843549 2.809772 2.959512 4.057661 2.450801 7.456642 1.385903 2.466970 3.822269 2.792729 0.000000 4.096687 3.356911 4.855073 3.121603 3.786118 7.165738 2.551306 1.434072 3.944047 2.493136 3.810386 0.000000 7.455163 2.835027 4.072954 3.102034 6.233230 3.728428 3.862078 4.166173 1.406328 5.438040 4.909278 3.868072 0.000000 8.730268 2.826875 3.101002 4.097856 5.933314 3.727968 3.733353 4.668107 1.407186 5.681825 4.095668 5.113996 2.467882 0.000000 2.782039 5.458593 6.580394 5.708886 2.409330 8.853043 3.755547 2.497066 6.041081 1.431467 4.223949 2.858279 6.221187 6.815476 0.000000 6.408525 4.163382 4.378745 5.262668 1.344864 8.340753 2.412603 2.819281 5.033499 2.343022 1.434164 4.249310 5.995453 5.246732 3.635370 0.000000 2.791661 4.750577 6.243902 4.386864 4.237694 7.946996 3.801506 2.456471 5.187942 2.850213 4.920740 1.395323 4.900905 6.327269 2.466529 5.042921 0.000000 8.174788 4.143199 5.195292 4.486509 7.190814 2.446364 5.059334 5.306067 2.417673 6.438956 5.983763 4.993458 1.405081 2.838256 7.121200 6.980944 5.843226 0.000000 9.348906 4.137616 4.475602 5.224246 6.930725 2.446136 4.960709 5.706638 2.418248 6.643924 5.336091 6.008026 2.838649 1.404853 7.643121 6.348549 7.079365 2.464820 0.000000 9.100244 4.677460 5.377807 5.400392 7.512787 1.388423 5.532029 5.991658 2.804907 6.991237 6.177694 5.969326 2.461320 2.461293 7.789790 7.146732 6.877800 1.429430 1.429982 0.000000 1.820296 5.623008 6.970095 5.523973 3.678713 8.737386 4.249914 2.826988 6.093979 2.432990 5.064465 2.438106 5.973039 7.062148 1.389776 4.774964 1.425811 6.840527 7.806543 7.715387 0.000000 7.928144 2.867049 2.399659 4.280688 3.435595 7.487445 2.159281 3.456769 3.879380 3.887229 1.094827 4.705305 5.148792 3.898138 5.318247 2.216006 5.906181 6.182215 5.187452 6.213547 6.139027 0.000000 4.954448 2.922224 4.510569 2.291723 4.681876 6.790470 2.818362 2.187794 3.483385 3.483117 4.193342 1.094067 3.243353 4.805264 3.951003 4.922971 2.163126 4.459306 5.694925 5.566234 3.433982 4.912058 0.000000 6.935459 2.948865 4.393227 2.633787 6.309422 4.623671 3.934268 3.987961 2.175173 5.335188 5.167077 3.353310 1.094828 3.452241 5.977314 6.216974 4.301388 2.181370 3.932583 3.459791 5.529774 5.527273 2.534565 0.000000 9.185304 2.934263 2.651168 4.421998 5.774481 4.623756 3.706437 4.866279 2.175816 5.761658 3.712244 5.560223 3.452184 1.095031 7.022623 4.878715 6.830550 3.932459 2.181709 3.460354 7.451240 3.258792 5.341631 4.343363 0.000000 2.953789 6.408375 7.413086 6.749083 2.598431 9.645732 4.605209 3.477287 6.980886 2.171660 4.822812 3.950574 7.216404 7.642670 1.092495 3.939440 3.469018 8.055788 8.437020 8.634522 2.183329 5.893650 5.043058 7.029111 7.778241 0.000000 7.265830 5.004317 4.926055 6.198090 2.079033 8.990663 3.408649 3.914768 5.842080 3.323419 2.195531 5.343847 6.901061 5.852811 4.487546 1.095658 6.100059 7.825422 6.918074 7.843893 5.723745 2.556286 6.008474 7.204901 5.323844 4.586164 0.000000 2.902269 5.366913 6.929483 4.729422 5.330104 8.173193 4.710262 3.452790 5.688214 3.943315 5.913408 2.167480 5.155631 6.910886 3.444423 6.120049 1.093611 6.008895 7.565740 7.179206 2.185785 6.854357 2.503045 4.395480 7.521036 4.360561 7.184312 0.000000 8.231083 5.003293 6.164202 5.072272 7.909817 2.688641 5.872733 5.919176 3.414023 7.034001 6.895998 5.374127 2.168573 3.934109 7.541097 7.833972 6.026874 1.095955 3.458909 2.190554 7.078460 7.175177 4.798817 2.512992 5.028098 8.482165 8.724399 6.004619 0.000000 10.207795 4.994994 5.066122 6.198297 7.487009 2.688532 5.721571 6.545986 3.414697 7.363786 5.879098 6.975246 3.934564 2.168377 8.397453 6.814280 8.038753 3.459046 1.096001 2.191378 8.670034 5.607473 6.727226 5.028281 2.513389 9.114998 7.239622 8.572906 4.366792 0.000000 10.035134 6.647774 7.444218 7.127468 9.225208 1.016115 7.440518 7.674840 4.796378 8.600882 8.158396 7.424580 4.057958 4.556505 9.174012 9.018477 8.080668 2.661278 3.372593 2.100672 8.917028 8.271662 7.011425 4.785366 5.519614 9.982029 9.729183 8.178866 2.469789 3.702072 0.000000 10.735124 6.644260 7.104914 7.473230 9.082840 1.016112 7.392583 7.874687 4.795603 8.709827 7.833504 7.937519 4.556314 4.056392 9.465820 8.681150 8.751030 3.372372 2.659914 2.100318 9.460865 7.772449 7.616946 5.519016 4.784310 10.201887 9.229754 9.045703 3.702090 2.468394 1.742467 0.000000 0.3677200 0.1550132 0.1317924 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= 235 236 236 237 237 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 12246 NPrTT= 61897 LenC2= 10439 LenP2D= 32770. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.97D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 236 236 236 237 237 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1694.22300204346 -1694.19485652545 0.028145518004 -1694.61125841291 -0.416401887455 -1694.59451351823 0.016744894675 -1694.75414394363 -0.159630425396 -1694.79113314512 -0.036989201488 -1694.79333337664 -0.002200231525 -1694.79393486881 -0.000601492164 -1694.79398554499 -0.000050676178 -1694.79398816208 -0.000002617094 -1694.79377247023 0.000215691848 -1694.79377283126 -0.000000361032 -1694.79377311673 -0.000000285472 -1694.79377384022 -0.000000723485 -1694.79377389354 -0.000000053320 -1694.79377389723 -0.000000003691 -1694.79377389763 -0.000000000397 -1694.79377389767 -0.000000000038 -1694.79377389769 -0.000000000024 -1694.79377389768 0.000000000011 -1694.79377390 20 1.690513468147e+03 -7.747019612971e+03 2.482284876781e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604228. IVT= 206102 IEndB= 206102 NGot= 939524096 MDV= 462638869 LenX= 462638869 LenY= 462576924 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.18621397e+00 -1.54345046e+00 1.66586679e+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 17 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.030537582 -0.033716740 -0.000629049 -0.015644384 -0.046085163 0.084028407 0.055243594 0.170025024 0.003644180 -0.036922983 -0.077021680 -0.158759788 -0.013063107 -0.010736375 0.004154166 -0.001710189 0.003614447 -0.006067505 -0.039242620 -0.010062943 0.025766913 0.003599761 -0.005552915 -0.010401425 0.045341977 -0.034608897 0.031094460 -0.009876103 0.002964295 0.012355750 -0.001909551 0.018510436 0.016753291 0.017750979 0.006089868 -0.010533591 -0.012794673 -0.005174332 -0.010797230 -0.003210711 0.018419223 0.000917763 0.004117559 0.016337543 0.011002241 0.010136963 0.008834268 -0.002994586 -0.009628440 -0.009050153 0.000956135 0.004044411 0.002264555 0.002992785 0.000611806 -0.005912493 -0.001038361 0.007158637 -0.007781828 0.009369835 0.019804005 0.011077273 -0.009712665 0.000727646 -0.001891289 -0.002089861 -0.004733254 0.000005629 0.005131364 0.000321330 0.000539368 -0.000321666 -0.000991307 -0.001023300 -0.001355740 0.000792759 0.001183660 0.000026822 -0.000019141 -0.001337291 -0.001041927 0.000160278 -0.000860533 -0.001361016 0.000480675 -0.006191391 -0.000365693 0.004461026 0.002287009 0.003761220 -0.001407939 -0.011697766 -0.001610019 0.006938578 0.006552489 0.007124792 0.170025024 0.030119475 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1694.87211869020 -1694.87251604715 -0.000397356946 -1694.87249464684 0.000021400304 -1694.87251868142 -0.000024034574 -1694.87236514626 0.000153535159 -1694.87236151564 0.000003630617 -1694.87236622219 -0.000004706546 -1694.87236616898 0.000000053209 -1694.87236659849 -0.000000429512 -1694.87236660847 -0.000000009978 -1694.87236660906 -0.000000000594 -1694.87236660937 -0.000000000310 -1694.87236660930 0.000000000068 -1694.87236660924 0.000000000058 -1694.87236661 14 1.688483421753e+03 -7.614156681589e+03 2.417397619332e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604228. IVT= 206102 IEndB= 206102 NGot= 939524096 MDV= 462638869 LenX= 462638869 LenY= 462576924 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.714692 -88.294226 -18.761180 -18.760713 -14.037319 -14.022644 -9.986034 -9.983611 -9.973997 -9.972579 -9.962647 -9.958733 -9.953204 -9.942332 -9.939735 -9.939130 -9.938926 -9.935170 -9.933804 -9.930058 -9.929887 -9.193678 -7.885980 -7.019488 -7.005788 -7.005239 -5.905847 -5.903992 -5.903039 -0.965238 -0.892238 -0.874739 -0.871495 -0.822221 -0.797972 -0.782824 -0.761155 -0.711612 -0.707060 -0.705434 -0.691685 -0.649909 -0.606576 -0.589970 -0.588782 -0.576939 -0.550846 -0.509289 -0.502340 -0.497330 -0.492844 -0.481956 -0.457505 -0.434266 -0.426953 -0.423896 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57.396959 57.382849 57.381788 80.070998 80.068612 105.855541 105.852459 495.508906 561.921450 1.688483421753D+03 PT3981.300S 2018-01-21T01:28:28.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl S O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H 0.005192 1.043812 -0.565590 -0.571154 -0.009793 -0.665124 -0.086313 0.307506 -0.176802 -0.021225 -0.194471 -0.329836 -0.152791 -0.207668 -0.294971 -0.376197 -0.256915 -0.411086 -0.397292 0.498722 -0.143156 0.275132 0.310675 0.250251 0.271740 0.289164 0.249303 0.260836 0.239466 0.239522 0.309524 0.309541 0.00000 -14.02264 -9.98603 -9.98361 -9.97400 -9.97258 -9.96265 -9.95873 -9.95320 -9.94233 -9.93974 -9.93913 -9.93893 -9.93517 -9.93380 -9.93006 -9.92989 -9.19368 -7.88598 -7.01949 -7.00579 -7.00524 -5.90585 -5.90399 -5.90304 -0.96524 -0.89224 -0.87474 -0.87150 -0.82222 -0.79797 -0.78282 -0.76116 -0.71161 -0.70706 -0.70543 -0.69169 -0.64991 -0.60658 -0.58997 -0.58878 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8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74384 1.22401 0.97468 1.01027 1.08982 0.92799 1.79358 1.79090 1.80296 0.22813 0.22829 0.22745 0.80540 0.77188 0.92425 0.78951 0.73619 0.96958 0.74102 1.22739 0.97794 1.00483 1.11957 0.67115 1.79771 1.79697 1.79679 0.20945 0.20834 0.20889 0.70610 0.70702 0.69921 0.49915 0.35560 0.41666 1.13286 0.85891 0.97828 1.01591 1.20359 0.85198 1.20695 0.48048 0.30210 0.50178 1.13286 0.85892 0.97731 1.01780 1.23571 1.13344 0.89379 0.49821 0.46304 0.32443 1.15980 0.83024 0.89191 0.76306 1.04444 0.90228 0.96453 0.24775 -0.02255 0.23721 1.15902 0.83141 0.81169 0.75866 1.07573 0.99761 1.08340 0.35756 0.24607 0.36672 1.17450 0.81373 0.74958 0.56827 0.80404 0.91837 0.82130 0.06515 0.03562 0.12160 1.17433 0.81378 0.75337 0.45734 0.86225 0.88988 0.86253 -0.13297 -0.01985 -0.02518 1.17438 0.81395 0.73896 0.56914 0.83269 0.87952 0.87871 0.13863 -0.01292 0.08221 1.17440 0.81382 0.76524 0.40716 0.87625 0.86811 0.82821 0.08356 0.04552 0.16991 1.17437 0.81401 0.75477 0.55886 0.88407 0.91293 0.82611 0.10385 0.13346 0.04238 1.17437 0.81395 0.75491 0.56569 0.89006 0.86235 0.86431 0.17783 0.07071 0.16899 1.17439 0.81405 0.75652 0.53520 0.84984 0.88945 0.87190 0.12078 0.00263 0.19622 1.17440 0.81406 0.75638 0.53100 0.83018 0.94753 0.83196 0.05805 0.18762 0.06848 1.17436 0.81398 0.75384 0.54542 0.89080 0.86711 0.86416 0.19480 0.03060 0.14288 1.17444 0.81412 0.77147 0.50715 0.83912 0.88632 0.85150 0.16546 0.15859 0.19445 1.17439 0.81404 0.75404 0.54422 0.85233 0.91039 0.85105 0.02457 0.18180 0.13580 1.17431 0.81416 0.74552 0.54264 0.85862 0.91764 0.85728 0.16604 0.19165 0.13708 1.17432 0.81416 0.74597 0.54018 0.87239 0.88437 0.87554 0.21056 0.05821 0.21738 1.17447 0.81412 0.77323 0.30843 0.80782 0.89600 0.84481 0.03792 -0.15230 -0.02177 1.17451 0.81396 0.75134 0.66011 0.81886 0.81855 0.89383 0.05093 0.02083 0.09847 0.50184 0.20331 0.50542 0.21346 0.50844 0.22725 0.50798 0.21998 0.50626 0.20168 0.51427 0.23181 0.51065 0.22769 0.51345 0.25456 0.51333 0.25479 0.49369 0.18991 0.49370 0.19003 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 Cl S O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H -0.038714 0.856223 -0.532845 -0.535510 -0.018673 -0.687876 -0.072158 0.364527 -0.095284 -0.032169 -0.204815 -0.343169 -0.210988 -0.199651 -0.277953 -0.362624 -0.242645 -0.404949 -0.393077 0.517261 -0.101405 0.294849 0.281121 0.264312 0.272036 0.292055 0.253916 0.261659 0.231993 0.231877 0.316403 0.316270 0.00000 2.08090491e+00 -1.68557591e+00 1.86546441e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.2891 -4.2843 4.7415 8.2953 -118.1416 -131.9736 -143.2995 -20.2365 18.0955 11.9641 12.9966 -0.8354 -12.1612 -20.2365 18.0955 11.9641 270.5641 7.0697 71.1209 62.6113 -54.2126 87.7685 44.8578 -6.1699 37.9058 -3.3395 -6462.2542 -2651.3574 -1247.9871 -831.0693 408.0883 -661.0406 125.0923 60.2867 49.2026 -1484.6335 -1247.0932 -616.8065 -97.4636 52.7535 -152.8494 0 -1694.8723666 3.607E-9 7.856E-5 9.6626507,-0.6210624,-9.0415884,-15.0453212,13.453553,8.8950142 C01 [X(C15H11Cl1N2O2S1)] 2.0809049 -1.6855759 1.8654644 @ 0.000104691 0.000106336 -0.000008246 -0.000029827 0.000241915 -0.000171815 -0.000039419 -0.000129107 -0.000001818 0.000034277 0.000012999 0.000014088 0.000182458 0.000016070 -0.000074533 0.000072028 -0.000011627 -0.000019287 -0.000198552 0.000031612 0.000177535 0.000058094 0.000005280 -0.000059464 0.000196279 -0.000211721 0.000115436 -0.000053529 0.000039136 0.000143469 0.000177130 -0.000021095 -0.000092358 -0.000009891 -0.000027107 -0.000007205 -0.000077775 0.000096229 -0.000040084 -0.000070912 0.000061182 -0.000045045 -0.000002868 0.000025683 -0.000003422 -0.000271032 -0.000037715 -0.000009304 0.000079600 0.000009746 -0.000044740 0.000042293 -0.000060347 0.000016655 0.000047706 -0.000008134 0.000046120 -0.000092539 0.000042124 -0.000028259 -0.000154954 -0.000108857 0.000023434 -0.000006528 -0.000008271 0.000017513 0.000006480 0.000010822 0.000003994 0.000003365 -0.000006731 -0.000001439 0.000002093 0.000000346 0.000004926 0.000000399 -0.000025462 -0.000016671 0.000031656 -0.000018930 0.000027436 -0.000022755 0.000000996 0.000007311 0.000004471 0.000011308 0.000003661 -0.000001969 -0.000012936 -0.000005001 -0.000005880 -0.000013125 0.000012844 -0.000004592 -0.000010617 0.000014268 307.69069999999977 AuxInfo=1/0/N:17,18,19,13,14,12,11,16,15,21,20,9,8,10,7,1,6,5,3,4,2/E:(2,3)(4,5)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.1,20.1/rA:32ClSO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;;;s2;s7;s2;s5s8;s7;s8;s9;s9;s10;s5s11;s12;s13;s14;s6s18s19;s1s15s17;s11;s12;s13;s14;s15;s16;s17;s18;s19;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000243345 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C15H11ClN2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 307.69069999999977 0 1 AuxInfo=1/0/N:17,18,19,13,14,12,11,16,15,21,20,9,8,10,7,1,6,5,3,4,2/E:(2,3)(4,5)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.1,20.1/rA:32ClSO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;;;s2;s7;s2;s5s8;s7;s8;s9;s9;s10;s5s11;s12;s13;s14;s6s18s19;s1s15s17;s11;s12;s13;s14;s15;s16;s17;s18;s19;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10460.inp" -scrdir="/scratch/" chk=000243345-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 000243345 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 35 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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| 0.000399 0.000110 0.065385 0.020719 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.610575e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1813.4032946439 248 572 248 82 82 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 32 32 32 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 0 307.69069999999977 AuxInfo=1/0/N:17,18,19,13,14,12,11,16,15,21,20,9,8,10,7,1,6,5,3,4,2/E:(2,3)(4,5)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.1,20.1/rA:32ClSO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;;;s2;s7;s2;s5s8;s7;s8;s9;s9;s10;s5s11;s12;s13;s14;s6s18s19;s1s15s17;s11;s12;s13;s14;s15;s16;s17;s18;s19;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.391706 0.000000 8.776903 1.638973 0.000000 7.147703 1.639401 2.869737 0.000000 5.187090 4.754486 5.335880 5.582570 0.000000 9.987056 6.065855 6.716168 6.741272 8.659476 0.000000 6.070081 1.934454 2.833616 2.915757 2.825253 6.857945 0.000000 4.646851 2.963198 4.172971 3.363845 2.506062 7.240800 1.427768 0.000000 7.755577 1.873234 2.830425 2.839462 5.528227 4.193307 3.017500 3.763379 0.000000 4.115696 4.272986 5.244526 4.791406 1.388729 8.152816 2.434453 1.459998 4.994052 0.000000 6.843549 2.809773 2.959512 4.057661 2.450801 7.456642 1.385903 2.466970 3.822269 2.792730 0.000000 4.096687 3.356911 4.855073 3.121603 3.786118 7.165738 2.551306 1.434071 3.944047 2.493136 3.810386 0.000000 7.455163 2.835026 4.072954 3.102033 6.233230 3.728428 3.862078 4.166173 1.406327 5.438040 4.909278 3.868073 0.000000 8.730268 2.826875 3.101003 4.097856 5.933315 3.727968 3.733354 4.668108 1.407186 5.681826 4.095668 5.113997 2.467881 0.000000 2.782038 5.458593 6.580394 5.708886 2.409331 8.853043 3.755548 2.497066 6.041081 1.431467 4.223949 2.858278 6.221187 6.815476 0.000000 6.408525 4.163383 4.378745 5.262668 1.344864 8.340754 2.412604 2.819281 5.033500 2.343023 1.434165 4.249311 5.995453 5.246733 3.635370 0.000000 2.791661 4.750577 6.243902 4.386864 4.237694 7.946996 3.801506 2.456471 5.187942 2.850213 4.920740 1.395323 4.900905 6.327269 2.466529 5.042922 0.000000 8.174787 4.143198 5.195292 4.486508 7.190814 2.446364 5.059334 5.306067 2.417674 6.438955 5.983763 4.993458 1.405081 2.838256 7.121200 6.980945 5.843225 0.000000 9.348905 4.137615 4.475603 5.224245 6.930725 2.446136 4.960709 5.706637 2.418248 6.643924 5.336091 6.008026 2.838648 1.404853 7.643121 6.348550 7.079365 2.464820 0.000000 9.100244 4.677459 5.377807 5.400391 7.512787 1.388423 5.532029 5.991658 2.804907 6.991237 6.177694 5.969327 2.461320 2.461292 7.789791 7.146733 6.877800 1.429431 1.429981 0.000000 1.820296 5.623008 6.970095 5.523973 3.678713 8.737386 4.249915 2.826988 6.093980 2.432990 5.064466 2.438105 5.973039 7.062148 1.389776 4.774965 1.425811 6.840526 7.806543 7.715387 0.000000 7.928143 2.867050 2.399659 4.280687 3.435594 7.487446 2.159281 3.456768 3.879380 3.887229 1.094826 4.705305 5.148792 3.898139 5.318247 2.216006 5.906180 6.182216 5.187453 6.213547 6.139027 0.000000 4.954448 2.922224 4.510570 2.291724 4.681876 6.790471 2.818362 2.187794 3.483386 3.483117 4.193343 1.094067 3.243354 4.805265 3.951003 4.922972 2.163125 4.459306 5.694925 5.566234 3.433982 4.912058 0.000000 6.935458 2.948865 4.393228 2.633787 6.309422 4.623671 3.934268 3.987961 2.175173 5.335188 5.167077 3.353311 1.094829 3.452241 5.977314 6.216975 4.301387 2.181369 3.932583 3.459791 5.529774 5.527273 2.534565 0.000000 9.185304 2.934262 2.651168 4.421997 5.774481 4.623756 3.706437 4.866279 2.175816 5.761658 3.712243 5.560223 3.452183 1.095031 7.022623 4.878716 6.830550 3.932459 2.181710 3.460354 7.451240 3.258793 5.341632 4.343363 0.000000 2.953789 6.408375 7.413086 6.749083 2.598431 9.645732 4.605210 3.477288 6.980887 2.171660 4.822812 3.950574 7.216404 7.642671 1.092495 3.939439 3.469019 8.055789 8.437021 8.634523 2.183330 5.893650 5.043059 7.029112 7.778242 0.000000 7.265830 5.004316 4.926055 6.198089 2.079032 8.990663 3.408649 3.914768 5.842079 3.323420 2.195531 5.343846 6.901060 5.852811 4.487546 1.095657 6.100059 7.825422 6.918074 7.843893 5.723745 2.556285 6.008474 7.204900 5.323843 4.586164 0.000000 2.902268 5.366913 6.929484 4.729423 5.330104 8.173193 4.710262 3.452790 5.688214 3.943314 5.913409 2.167480 5.155632 6.910887 3.444422 6.120050 1.093611 6.008895 7.565740 7.179207 2.185784 6.854357 2.503045 4.395480 7.521036 4.360561 7.184312 0.000000 8.231083 5.003293 6.164202 5.072272 7.909817 2.688641 5.872733 5.919176 3.414023 7.034001 6.895998 5.374127 2.168573 3.934108 7.541097 7.833973 6.026874 1.095954 3.458908 2.190554 7.078460 7.175177 4.798817 2.512992 5.028098 8.482165 8.724398 6.004619 0.000000 10.207795 4.994994 5.066123 6.198297 7.487009 2.688533 5.721571 6.545986 3.414697 7.363786 5.879098 6.975247 3.934564 2.168377 8.397453 6.814280 8.038753 3.459048 1.096002 2.191379 8.670034 5.607473 6.727227 5.028281 2.513390 9.114998 7.239622 8.572907 4.366793 0.000000 10.035134 6.647773 7.444218 7.127468 9.225208 1.016115 7.440518 7.674840 4.796378 8.600882 8.158396 7.424580 4.057958 4.556504 9.174013 9.018478 8.080668 2.661278 3.372592 2.100672 8.917028 8.271662 7.011426 4.785366 5.519615 9.982030 9.729183 8.178867 2.469789 3.702072 0.000000 10.735124 6.644260 7.104915 7.473230 9.082840 1.016112 7.392584 7.874687 4.795604 8.709828 7.833504 7.937520 4.556314 4.056392 9.465820 8.681151 8.751030 3.372373 2.659914 2.100319 9.460865 7.772450 7.616947 5.519017 4.784311 10.201887 9.229754 9.045704 3.702089 2.468394 1.742467 0.000000 C15H11ClN2O2S 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 0 307.69069999999977 AuxInfo=1/0/N:17,18,19,13,14,12,11,16,15,21,20,9,8,10,7,1,6,5,3,4,2/E:(2,3)(4,5)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.1,20.1/rA:32ClSO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;;;s2;s7;s2;s5s8;s7;s8;s9;s9;s10;s5s11;s12;s13;s14;s6s18s19;s1s15s17;s11;s12;s13;s14;s15;s16;s17;s18;s19;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3677200 0.1550132 0.1317924 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= 12246 NPrTT= 61897 LenC2= 10439 LenP2D= 32770. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.97D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 237 237 237 237 237 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1694.25626609472 -1693.74684263399 0.509423460730 -1694.45625524928 -0.709412615294 -1694.28899804070 0.167257208584 -1694.79629093901 -0.507292898315 -1694.80436196739 -0.008071028371 -1694.86876621308 -0.064404245692 -1694.87139390358 -0.002627690506 -1694.87221696981 -0.000823066224 -1694.87228323117 -0.000066261365 -1694.87229503177 -0.000011800602 -1694.87236661046 -0.000071578684 -1694.87236370839 0.000002902070 -1694.87236769853 -0.000003990144 -1694.87236746131 0.000000237219 -1694.87236785301 -0.000000391696 -1694.87236787042 -0.000000017406 -1694.87236787261 -0.000000002197 -1694.87236787276 -0.000000000145 -1694.87236787283 -0.000000000070 -1694.87236787285 -0.000000000021 -1694.87236787 21 1.688483332723e+03 -7.614156839196e+03 2.417397843957e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604632. IVT= 206506 IEndB= 206506 NGot= 939524096 MDV= 462638465 LenX= 462638465 LenY= 462576520 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= 30876 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484407852. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.37D-14 1.01D-09 XBig12= 6.84D+02 1.03D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.37D-14 1.01D-09 XBig12= 1.57D+02 2.13D+00. 96 vectors produced by pass 2 Test12= 1.37D-14 1.01D-09 XBig12= 1.14D+00 1.29D-01. 96 vectors produced by pass 3 Test12= 1.37D-14 1.01D-09 XBig12= 1.34D-03 3.52D-03. 85 vectors produced by pass 4 Test12= 1.37D-14 1.01D-09 XBig12= 3.10D-07 6.28D-05. 20 vectors produced by pass 5 Test12= 1.37D-14 1.01D-09 XBig12= 5.11D-11 1.04D-06. 3 vectors produced by pass 6 Test12= 1.37D-14 1.01D-09 XBig12= 1.57D-14 1.72D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 492 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.043 -12.992 239.537 -13.805 28.571 165.484 477.965 -76.275 553.315 -39.756 114.923 390.093 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2837.600S 2018-01-21T01:40:33.000+01:00 -100.71470 -88.29421 -18.76117 -18.76070 -14.03731 -14.02264 -9.98605 -9.98360 -9.97399 -9.97258 -9.96265 -9.95873 -9.95320 -9.94233 -9.93975 -9.93913 -9.93892 -9.93518 -9.93382 -9.93005 -9.92989 -9.19369 -7.88597 -7.01950 -7.00580 -7.00525 -5.90584 -5.90398 -5.90303 -0.96523 -0.89224 -0.87473 -0.87149 -0.82224 -0.79797 -0.78283 -0.76117 -0.71161 -0.70706 -0.70543 -0.69168 -0.64990 -0.60658 -0.58997 -0.58878 -0.57694 -0.55085 -0.50929 -0.50233 -0.49735 -0.49284 -0.48196 -0.45750 -0.43427 -0.42695 -0.42389 -0.42056 -0.41325 -0.40495 -0.40267 -0.39732 -0.39439 -0.38594 -0.37394 -0.36967 -0.35064 -0.34806 -0.34411 -0.33337 -0.31250 -0.30391 -0.29098 -0.27993 -0.25474 -0.25120 -0.24849 -0.24048 -0.23913 -0.23785 -0.23039 -0.22176 -0.20479 -0.11467 -0.07696 -0.07442 -0.06539 -0.06258 -0.04622 -0.02548 -0.00627 -0.00149 0.00370 0.02052 0.03740 0.08034 0.08144 0.08718 0.10015 0.10422 0.11387 0.12787 0.12924 0.13876 0.14179 0.14432 0.14777 0.15920 0.16264 0.18541 0.18979 0.19296 0.21181 0.21859 0.22993 0.23198 0.23848 0.25453 0.25992 0.26419 0.26782 0.28289 0.28422 0.29066 0.29440 0.31160 0.31538 0.31975 0.32477 0.32592 0.33037 0.33338 0.33983 0.34042 0.35049 0.35878 0.36196 0.36725 0.37423 0.37560 0.38383 0.38545 0.39199 0.39535 0.39837 0.40774 0.40984 0.42021 0.42609 0.43007 0.43664 0.44568 0.44967 0.47331 0.48226 0.49064 0.49596 0.50388 0.52917 0.54058 0.54657 0.57022 0.57498 0.58650 0.59377 0.60257 0.60465 0.61225 0.63024 0.63206 0.64116 0.64730 0.65964 0.67081 0.68551 0.69402 0.70760 0.71753 0.73454 0.75129 0.76364 0.77364 0.78536 0.78728 0.81258 0.81441 0.82716 0.84372 0.87202 0.88006 0.88928 0.91427 0.91901 0.93216 0.94538 0.96137 0.96479 0.98581 0.99253 1.01090 1.02894 1.03898 1.04704 1.09972 1.10956 1.12371 1.15285 1.16899 1.17874 1.19559 1.23783 1.29215 1.33662 1.34968 1.39349 1.42395 1.45233 1.45911 1.48650 1.54396 5.07409 5.11688 5.18753 5.86384 5.89796 5.89952 7.47280 8.79722 22.22891 22.26896 22.44372 22.50939 22.52654 22.54703 22.55300 22.58649 22.61008 22.64489 22.67972 22.68285 22.71994 22.75050 22.76133 31.46433 31.52271 41.43648 41.45295 191.73441 217.69869 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 Cl S O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H -0.038720 0.856400 -0.532915 -0.535584 -0.018723 -0.687975 -0.072251 0.364879 -0.095171 -0.032276 -0.204831 -0.343333 -0.211085 -0.199701 -0.277964 -0.362620 -0.242621 -0.404923 -0.393202 0.517430 -0.101467 0.294850 0.281173 0.264353 0.272057 0.292092 0.253904 0.261663 0.232002 0.231878 0.316408 0.316271 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl S O O N N C C C C C C C C C C C C C C C -0.038720 0.856400 -0.532915 -0.535584 -0.018723 -0.055296 -0.072251 0.364879 -0.095171 -0.032276 0.090019 -0.062160 0.053268 0.072357 0.014128 -0.108716 0.019042 -0.172921 -0.161324 0.517430 -0.101467 0.00000 1.76725469e+00 2.10564850e+00 -1.75895286e+00 2.75042518e+02 -1.29922274e+01 2.39536808e+02 -1.38045218e+01 2.85712681e+01 1.65483645e+02 -7.8967 -6.0407 -0.0017 -0.0013 0.0016 5.4228 14.8582 28.6008 39.0378 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.5974 28.5429 39.0336 75.2204 107.5831 119.0826 131.7205 146.7506 197.7511 219.9248 224.0479 233.3436 249.2580 264.4167 300.9999 319.8327 368.6518 386.6043 402.4769 408.1758 411.8251 424.6947 435.0368 453.0664 457.7797 500.8285 518.7507 533.4917 576.3017 597.5193 609.1157 623.5519 634.6714 648.2483 719.2525 769.8730 776.1384 783.4580 809.0380 815.3144 833.5032 837.7251 850.3494 866.0108 898.6364 911.1181 925.6792 947.5967 959.8931 970.3783 973.4655 981.8268 1021.1338 1050.1201 1052.2523 1061.9992 1129.1819 1133.2291 1179.3465 1184.0857 1201.0535 1249.2057 1296.8579 1322.8801 1330.3655 1341.6715 1364.6908 1398.8776 1407.4217 1421.7252 1433.0303 1473.0544 1490.8355 1535.9859 1581.7350 1586.7814 1610.8748 1614.4728 1648.9784 3133.3553 3135.3418 3137.2705 3150.8349 3159.2328 3160.3803 3163.6559 3174.8612 3185.7889 3562.3025 3701.0119 6.0702 5.5275 4.8920 6.6440 7.3829 9.0834 6.3330 5.4595 10.0237 11.1564 9.1827 6.8668 7.3065 6.0406 6.3976 6.7831 7.6504 8.4748 3.2686 1.0375 2.8750 2.5116 1.5730 5.4143 7.2406 3.4321 2.8869 6.4040 6.2994 7.9862 7.4748 6.9210 3.9207 7.6370 3.0010 7.7960 2.8367 9.3268 4.2127 1.3229 1.8232 1.7384 6.6403 1.2507 1.5245 8.8603 7.7112 1.3775 1.3617 1.4127 1.3513 4.7035 1.4332 2.3363 2.2437 2.1977 1.4632 1.5750 1.4480 1.2617 2.2216 1.4167 1.3038 2.6380 3.7941 2.5969 2.6031 5.2603 4.0524 2.5596 3.8857 3.4402 2.9671 9.0730 7.2007 7.3056 7.6708 4.7789 1.2276 1.0889 1.0888 1.0896 1.0903 1.0955 1.0951 1.0960 1.0965 1.0936 1.0453 1.1040 0.0008 0.0027 0.0044 0.0221 0.0503 0.0759 0.0647 0.0693 0.2309 0.3179 0.2716 0.2203 0.2675 0.2488 0.3415 0.4088 0.6126 0.7463 0.3120 0.1018 0.2873 0.2669 0.1754 0.6548 0.8940 0.5072 0.4577 1.0739 1.2327 1.6799 1.6340 1.5855 0.9305 1.8908 0.9147 2.7225 1.0068 3.3730 1.6246 0.5181 0.7463 0.7188 2.8290 0.5526 0.7253 4.3336 3.8931 0.7287 0.7392 0.7837 0.7545 2.6714 0.8805 1.5179 1.4637 1.4604 1.0992 1.1917 1.1866 1.0423 1.8882 1.3025 1.2919 2.7200 3.9564 2.7542 2.8563 6.0648 4.7295 3.0483 4.7014 4.3982 3.8854 12.6118 10.6143 10.8377 11.7278 7.3390 1.9667 6.2989 6.3061 6.3186 6.3775 6.4418 6.4445 6.4631 6.5119 6.5394 7.8154 8.9096 0.9874 0.8290 0.2763 1.2080 2.4886 3.6674 0.6989 0.4317 4.5077 5.0369 3.5144 0.6071 1.3723 1.9710 13.8142 3.1998 5.3975 10.6962 2.3957 2.4255 0.4057 19.2325 247.9353 11.1485 213.1188 1.7087 38.6893 14.2863 4.5093 26.4866 26.8850 0.7847 5.7483 9.5895 1.2689 29.2282 0.8671 51.6754 16.6354 3.3390 55.2973 77.0239 54.9131 14.3033 31.0057 70.4348 3.2388 1.0636 0.3006 0.5144 2.5039 3.6109 0.3906 49.5629 17.5071 26.1334 3.6427 15.4596 35.7373 19.9461 35.3330 3.6517 5.3943 79.5785 20.3823 10.9177 5.7589 5.6258 51.5416 21.3161 1.3142 76.1028 72.6219 47.1603 22.4524 9.5516 48.3957 169.1188 273.2482 9.8016 15.3245 19.8340 5.5149 11.0556 3.8760 8.5836 2.4922 0.9297 118.5017 25.7103 17 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.13 0.10 -0.09 0.02 -0.05 0.00 0.04 -0.03 -0.05 0.04 -0.09 0.02 -0.03 -0.08 0.07 -0.18 0.12 0.03 0.00 -0.07 0.03 0.03 -0.03 0.01 -0.04 0.00 0.01 0.01 -0.04 0.03 -0.04 -0.10 0.07 0.07 0.01 -0.04 0.03 -0.05 0.14 -0.14 0.08 -0.11 0.04 0.00 0.00 -0.05 -0.11 0.09 0.10 0.05 -0.06 -0.02 -0.01 0.14 -0.19 0.12 -0.10 -0.13 0.08 0.02 0.09 0.04 -0.05 -0.05 -0.12 0.08 0.08 0.01 -0.05 0.12 -0.12 0.23 -0.18 0.11 -0.21 0.03 0.00 0.01 -0.09 -0.14 0.13 0.13 0.08 -0.10 0.04 -0.04 0.24 -0.28 0.19 -0.20 -0.13 0.09 0.11 -0.26 0.18 -0.06 -0.09 -0.06 0.01 0.00 0.05 -0.06 -0.02 0.04 -0.05 0.00 0.06 -0.06 -0.11 -0.10 0.09 0.21 -0.02 0.14 -0.02 0.03 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