Gaussian 09 GINC-KIMIK2022 CBGUSER 000259291 EM64L-G09RevD.01 21-Feb-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 259.6229999999999 0 1 AuxInfo=1/0/N:19,7,10,8,9,13,14,11,12,15,16,4,5,6,18,17,1,3,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:32ClOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s4;s4;s4;s5s7;s6s8;s6s9;s5;s5;s13;s14;s2s3s6;s1s15s16;s2;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10711.inp" -scrdir="/scratch/" chk=000259291.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 000259291 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 16 16 12 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 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 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 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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 12 13 13 14 14 15 15 16 16 19 19 19 18 17 19 17 7 8 9 10 13 14 11 12 17 10 20 11 21 12 22 23 24 25 15 26 16 27 18 28 18 29 30 31 32 1.7258 1.3823 1.4527 1.2107 1.472 1.4059 1.4069 1.4714 1.4058 1.4072 1.4045 1.4036 1.48 1.3403 1.0942 1.3943 1.0894 1.394 1.0894 1.0947 1.0943 1.0938 1.3968 1.0901 1.3957 1.0901 1.3964 1.09 1.3974 1.09 1.0947 1.0947 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 7 7 8 10 10 13 11 11 12 4 4 10 4 4 11 4 4 12 5 5 7 6 6 8 6 6 9 5 5 15 5 5 16 13 13 18 14 14 18 2 2 3 1 1 15 2 2 2 30 30 31 2 4 4 4 5 5 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 19 19 19 19 8 9 9 13 14 14 12 17 17 10 20 20 11 21 21 12 22 22 7 23 23 8 24 24 9 25 25 15 26 26 16 27 27 18 28 28 18 29 29 3 6 6 15 16 16 30 31 32 31 32 32 116.2316 120.958 119.3199 119.7192 121.0229 119.2979 119.6765 120.1456 118.1373 121.717 123.3935 114.9255 121.6711 120.1443 119.983 119.8703 120.1846 119.9624 119.8514 123.5352 114.9647 121.4915 119.916 119.4874 120.5966 119.8885 119.5651 120.5464 120.4035 119.9445 119.6498 120.401 119.9704 119.6271 118.7468 120.6544 120.5988 118.7423 120.6909 120.5668 121.044 110.5127 128.4433 119.0056 118.9666 122.0278 109.5788 109.5805 102.5229 110.6415 112.1006 112.0989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 17 17 17 8 8 9 9 7 7 9 9 7 7 8 8 13 13 14 14 10 10 14 14 10 10 13 13 12 12 17 17 11 11 17 17 11 11 12 12 4 4 20 20 4 4 21 21 4 4 22 22 5 5 26 26 5 5 27 27 13 13 28 28 14 14 29 29 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 19 19 19 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 17 17 17 17 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 3 6 30 31 32 10 20 10 20 11 21 11 21 12 22 12 22 7 23 7 23 15 26 15 26 16 27 16 27 8 24 8 24 9 25 9 25 2 3 2 3 5 23 5 23 6 24 6 24 6 25 6 25 18 28 18 28 18 29 18 29 1 16 1 16 1 15 1 15 -0.0006 -179.9841 60.818 -60.7579 -179.9693 -44.6964 136.432 135.9206 -42.9511 -179.6201 -0.175 -0.2395 179.2056 179.8743 -0.5942 0.4834 -179.985 -42.8659 138.1907 137.7334 -41.2101 -179.6291 -0.1757 -0.2306 179.2229 179.94 -0.5072 0.5311 -179.9161 0.2025 -179.7935 -179.858 0.1459 0.0406 179.9822 -179.8967 0.045 -179.6598 0.3583 0.2787 -179.7033 -179.5438 -0.6671 -0.7462 178.1306 -0.1015 179.8945 -179.5472 0.4488 -0.3837 179.6752 -179.9157 0.1432 -0.1536 179.8256 -179.6086 0.3705 -0.436 179.6365 -179.9903 0.0821 -179.8485 0.2505 0.1723 -179.7286 -179.8573 0.0437 0.0703 179.9713 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 192 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= 10440 NPrTT= 53087 LenC2= 8251 LenP2D= 26525. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 7.21D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00262 0.00958 0.01031 0.01091 0.01709 0.01746 0.01780 0.01913 0.01934 0.02014 0.02040 0.02051 0.02054 0.02066 0.02070 0.02089 0.02100 0.02107 0.02116 0.02120 0.02128 0.02133 0.02134 0.02136 0.02466 0.02803 0.05914 0.10157 0.10622 0.15474 0.15910 0.15993 0.15998 0.16000 0.16000 0.16000 0.16001 0.16007 0.16030 0.16052 0.16261 0.16424 0.20451 0.22001 0.22055 0.22093 0.22830 0.23002 0.23437 0.24261 0.24469 0.24940 0.24998 0.25103 0.25356 0.26400 0.26972 0.29761 0.34224 0.34279 0.34295 0.34305 0.34330 0.34374 0.34581 0.34623 0.34795 0.34811 0.34851 0.34877 0.34888 0.35179 0.35601 0.36346 0.38449 0.41242 0.41465 0.41628 0.41811 0.44631 0.44910 0.45113 0.45692 0.45848 0.46180 0.46456 0.47102 0.49869 0.58117 0.93378 RFO step: Lambda=-2.53924839D-08. 1 2 0.00062437 0.00000019 0.00000050 0.00000049 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 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 3.44288 2.64866 2.79748 2.37597 2.77584 2.70009 2.69691 2.77713 2.69700 2.69409 2.68715 2.68115 2.81078 2.59210 2.07743 2.65016 2.06922 2.65634 2.07277 2.07712 2.06934 2.06599 2.65962 2.06902 2.66394 2.07225 2.66666 2.06723 2.66042 2.06662 2.08459 2.08462 2.07691 2.01131 2.15666 2.07074 2.05578 2.15693 2.07186 2.05440 2.08180 2.06289 2.13850 2.20952 2.00154 2.07212 2.11068 2.09617 2.07633 2.12091 2.07653 2.08575 2.21388 2.00066 2.06865 2.10402 2.06540 2.11376 2.09317 2.08047 2.10955 2.11740 2.09887 2.06692 2.12487 2.08209 2.07623 2.07744 2.10743 2.09832 2.07013 2.10990 2.10316 2.13657 1.95732 2.18929 2.07881 2.08224 2.12213 1.92540 1.92528 1.82971 1.90232 1.94031 1.94028 -0.00100 3.14067 1.05119 -1.05145 3.14151 0.00194 -3.13916 -3.14036 0.00173 3.14055 -0.00055 -0.00034 -3.14144 -3.14060 0.00095 0.00032 -3.14131 -0.00430 3.13705 3.13778 -0.00405 -3.14105 -0.00012 0.00006 3.14098 3.14108 -0.00067 -0.00005 3.14139 0.00028 -3.14148 3.14159 -0.00016 -0.00029 3.14134 -3.14159 0.00004 3.14022 -0.00129 -0.00166 3.14002 3.14145 0.00010 -0.00066 3.14118 0.00004 -3.14139 3.14115 -0.00028 -0.00001 3.14154 -3.14157 -0.00002 0.00005 3.14143 -3.14088 0.00050 -0.00006 3.14138 -3.14150 -0.00006 -3.14157 -0.00018 0.00023 -3.14156 3.14158 0.00018 0.00014 -3.14126 0.00002 0.00003 -0.00002 0.00005 0.00000 0.00000 0.00000 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-0.00002 0.00002 0.00002 0.00003 0.00002 -0.00001 -0.00002 0.00043 0.00038 0.00037 0.00031 -0.00005 -0.00003 0.00001 0.00004 0.00005 0.00003 -0.00001 -0.00003 -0.00001 0.00000 -0.00006 -0.00005 0.00002 0.00003 0.00007 0.00009 0.00005 0.00005 -0.00001 -0.00001 0.00001 0.00007 0.00004 0.00009 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 0.00000 -0.00002 0.00000 -0.00002 -0.00003 -0.00005 0.00000 -0.00004 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00005 0.00005 0.00009 0.00004 -0.00004 0.00003 -0.00002 0.00001 0.00001 -0.00003 0.00000 0.00001 0.00001 0.00001 -0.00012 -0.00002 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00003 0.00001 0.00005 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00003 -0.00003 0.00000 -0.00003 0.00003 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00004 0.00003 0.00000 -0.00002 0.00003 -0.00001 -0.00003 0.00004 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00003 -0.00005 0.00002 0.00002 -0.00003 -0.00002 0.00005 -0.00002 -0.00003 0.00005 0.00000 -0.00001 -0.00009 0.00001 0.00006 0.00003 0.00004 0.00003 -0.00060 -0.00061 -0.00059 -0.00025 -0.00014 -0.00013 -0.00002 0.00009 0.00008 -0.00003 -0.00004 -0.00007 -0.00005 0.00005 0.00007 0.00046 0.00059 0.00052 0.00065 0.00013 0.00020 0.00007 0.00014 -0.00010 -0.00001 -0.00004 0.00005 0.00001 -0.00005 0.00013 0.00007 0.00001 -0.00006 -0.00012 -0.00019 -0.00014 -0.00015 -0.00002 -0.00002 0.00023 0.00010 0.00012 -0.00001 0.00000 0.00006 0.00001 0.00007 -0.00004 0.00003 -0.00006 0.00001 -0.00007 0.00006 -0.00013 -0.00001 0.00001 0.00010 -0.00008 0.00001 0.00006 0.00004 -0.00006 -0.00009 -0.00004 -0.00001 -0.00012 -0.00010 0.00005 0.00013 -0.00006 0.00008 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00014 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00008 -0.00009 0.00005 0.00004 -0.00010 0.00010 0.00000 0.00004 0.00002 -0.00005 -0.00004 0.00011 -0.00007 -0.00001 -0.00006 0.00007 -0.00002 0.00000 0.00003 -0.00013 0.00013 0.00000 -0.00003 -0.00001 0.00004 -0.00001 -0.00003 0.00005 0.00000 -0.00003 0.00003 0.00000 0.00004 -0.00004 0.00000 -0.00004 0.00004 0.00001 0.00001 -0.00001 -0.00005 -0.00001 0.00006 0.00002 -0.00001 -0.00001 0.00003 0.00001 -0.00006 -0.00002 0.00004 0.00000 -0.00002 -0.00002 -0.00072 -0.00072 -0.00069 -0.00009 0.00000 0.00000 0.00008 0.00007 0.00006 -0.00001 -0.00002 -0.00003 -0.00003 0.00004 0.00005 0.00089 0.00097 0.00089 0.00096 0.00008 0.00017 0.00008 0.00017 -0.00005 0.00002 -0.00005 0.00002 0.00000 -0.00005 0.00007 0.00002 0.00003 -0.00003 -0.00004 -0.00010 -0.00009 -0.00010 -0.00002 -0.00003 0.00025 0.00017 0.00016 0.00008 -0.00001 0.00004 0.00000 0.00005 -0.00005 0.00000 -0.00006 -0.00001 -0.00007 0.00004 -0.00016 -0.00005 0.00001 0.00006 -0.00006 -0.00001 0.00006 0.00003 -0.00005 -0.00008 -0.00003 0.00000 -0.00008 -0.00005 3.44293 2.64879 2.79742 2.37606 2.77585 2.70010 2.69689 2.77713 2.69701 2.69407 2.68716 2.68117 2.81065 2.59212 2.07744 2.65016 2.06922 2.65636 2.07277 2.07711 2.06934 2.06599 2.65964 2.06903 2.66396 2.07224 2.66666 2.06722 2.66042 2.06662 2.08459 2.08463 2.07691 2.01123 2.15657 2.07080 2.05582 2.15683 2.07196 2.05440 2.08184 2.06290 2.13844 2.20948 2.00166 2.07205 2.11068 2.09611 2.07640 2.12088 2.07652 2.08578 2.21375 2.00078 2.06865 2.10400 2.06538 2.11381 2.09316 2.08043 2.10959 2.11740 2.09884 2.06695 2.12487 2.08213 2.07619 2.07744 2.10739 2.09835 2.07013 2.10991 2.10315 2.13652 1.95731 2.18935 2.07883 2.08223 2.12213 1.92543 1.92529 1.82965 1.90230 1.94035 1.94028 -0.00102 3.14065 1.05047 -1.05217 3.14082 0.00185 -3.13916 -3.14037 0.00181 3.14062 -0.00049 -0.00035 -3.14146 -3.14064 0.00093 0.00037 -3.14126 -0.00341 3.13802 3.13867 -0.00309 -3.14097 0.00005 0.00014 3.14116 3.14103 -0.00065 -0.00010 3.14140 0.00028 -3.14153 -3.14152 -0.00014 -0.00026 3.14132 3.14155 -0.00005 3.14013 -0.00138 -0.00168 3.13999 -3.14149 0.00027 -0.00050 3.14126 0.00003 -3.14134 3.14115 -0.00023 -0.00007 3.14154 3.14156 -0.00002 -0.00002 3.14147 -3.14105 0.00045 -0.00005 3.14143 -3.14156 -0.00008 -3.14151 -0.00015 0.00018 3.14155 3.14155 0.00018 0.00006 -3.14130 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000009 0.002752 0.000624 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.899631e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 12 13 13 14 14 15 15 16 16 19 19 19 18 17 19 17 7 8 9 10 13 14 11 12 17 10 20 11 21 12 22 23 24 25 15 26 16 27 18 28 18 29 30 31 32 1.8219 1.4016 1.4804 1.2573 1.4689 1.4288 1.4271 1.4696 1.4272 1.4257 1.422 1.4188 1.4874 1.3717 1.0993 1.4024 1.095 1.4057 1.0969 1.0992 1.095 1.0933 1.4074 1.0949 1.4097 1.0966 1.4111 1.0939 1.4078 1.0936 1.1031 1.1031 1.0991 -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 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 17 7 7 8 10 10 13 11 11 12 4 4 10 4 4 11 4 4 12 5 5 7 6 6 8 6 6 9 5 5 15 5 5 16 13 13 18 14 14 18 2 2 3 1 1 15 2 2 2 30 30 31 2 4 4 4 5 5 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 19 19 19 19 8 9 9 13 14 14 12 17 17 10 20 20 11 21 21 12 22 22 7 23 23 8 24 24 9 25 25 15 26 26 16 27 27 18 28 28 18 29 29 3 6 6 15 16 16 30 31 32 31 32 32 115.2395 123.5678 118.6448 117.7874 123.5829 118.7086 117.7084 119.2785 118.1948 122.5268 126.5962 114.68 118.7238 120.9333 120.1016 118.9652 121.5191 118.9763 119.5046 126.8458 114.6292 118.5249 120.5517 118.3385 121.1098 119.93 119.2019 120.8681 121.318 120.2562 118.4257 121.746 119.2948 118.9591 119.0286 120.7466 120.2248 118.6095 120.8885 120.502 122.4166 112.1462 125.4372 119.107 119.3036 121.5893 110.3171 110.3107 104.8345 108.9948 111.1717 111.17 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 17 17 17 8 8 9 9 7 7 9 9 7 7 8 8 13 13 14 14 10 10 14 14 10 10 13 13 12 12 17 17 11 11 17 17 11 11 12 12 4 4 20 20 4 4 21 21 4 4 22 22 5 5 26 26 5 5 27 27 13 13 28 28 14 14 29 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 17 17 19 19 19 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 17 17 17 17 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 3 6 30 31 32 10 20 10 20 11 21 11 21 12 22 12 22 7 23 7 23 15 26 15 26 16 27 16 27 8 24 8 24 9 25 9 25 2 3 2 3 5 23 5 23 6 24 6 24 6 25 6 25 18 28 18 28 18 29 18 29 1 16 1 16 1 15 1 -0.0574 179.9471 60.2287 -60.2437 179.9951 0.111 -179.8604 -179.9296 0.0989 179.9405 -0.0315 -0.0192 -179.9912 -179.9432 0.0546 0.0186 -179.9837 -0.2464 179.7398 179.7816 -0.2322 -179.9688 -0.0071 0.0034 179.9651 179.9706 -0.0383 -0.0031 179.9881 0.0158 -179.9934 -180.0001 -0.0093 -0.0165 179.9858 180.0002 0.0025 179.9216 -0.0737 -0.0949 179.9098 -180.0083 0.0059 -0.0379 179.9764 0.0023 -179.9882 179.9746 -0.016 -0.0009 179.9968 180.0014 -0.0009 0.003 179.991 -179.9594 0.0285 -0.0037 179.9875 -179.9949 -0.0036 -179.9988 -0.0101 0.0132 180.0019 179.9991 0.0104 0.0078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 259.6229999999999 AuxInfo=1/0/N:19,7,10,8,9,13,14,11,12,15,16,4,5,6,18,17,1,3,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:32ClOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s4;s4;s4;s5s7;s6s8;s6s9;s5;s5;s13;s14;s2s3s6;s1s15s16;s2;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.173744 0.000000 13.234449 2.258851 0.000000 8.272933 4.960568 5.105054 0.000000 4.505635 8.761764 8.736942 3.848480 0.000000 11.055509 2.352659 2.425748 2.800812 6.584857 0.000000 6.819786 6.392591 6.557316 1.472012 2.478002 4.272707 0.000000 8.962740 4.775121 4.301693 1.405911 4.494878 2.422843 2.504509 0.000000 9.147909 4.098160 4.841944 1.406922 4.881030 2.421443 2.484861 2.432532 0.000000 5.976872 7.349741 7.272346 2.476930 1.471373 5.142367 1.340347 3.064286 3.623768 0.000000 10.349566 3.649228 2.909630 2.426831 5.867262 1.404528 3.780196 1.394309 2.803639 4.416807 0.000000 10.509828 2.704221 3.662520 2.427896 6.167561 1.403650 3.767381 2.804833 1.393960 4.821275 2.433736 0.000000 3.989189 9.429219 9.440495 4.491579 1.405760 7.265403 3.057556 5.173754 5.479159 2.504621 6.558078 6.801986 0.000000 3.988532 9.623068 9.598356 4.885758 1.407151 7.501563 3.632613 5.484853 5.832901 2.484222 6.798914 7.081312 2.432072 0.000000 2.695432 10.796186 10.834831 5.868516 2.432008 8.653007 4.416137 6.560661 6.798697 3.784408 7.948433 8.146260 1.396797 2.809404 0.000000 2.695743 10.964589 10.972461 6.175251 2.432270 8.851685 4.832312 6.809397 7.085638 3.770114 8.148648 8.379627 2.809535 1.395738 2.443832 0.000000 12.525857 1.382290 1.210652 4.280360 8.043670 1.480033 5.752353 3.761188 3.789766 6.590092 2.474635 2.518941 8.734051 8.924020 10.124499 10.288194 0.000000 1.725800 11.475420 11.510976 6.565302 2.779836 9.339219 5.123559 7.245782 7.480842 4.251091 8.629750 8.827527 2.403548 2.403459 1.396385 1.397404 10.806803 0.000000 14.619658 1.452717 2.662028 6.394541 10.193607 3.701252 7.836467 6.105814 5.548653 8.769299 4.873866 4.155084 10.869342 11.033906 12.240715 12.385713 2.407541 12.918031 0.000000 6.624643 6.776206 7.177737 2.172912 2.743652 4.828558 1.094156 3.350793 2.753697 2.129251 4.526753 4.105211 2.887363 3.966759 4.152271 4.964967 6.288246 5.016450 8.222885 0.000000 8.536312 5.750262 4.973224 2.166620 4.186133 3.410302 2.726249 1.089413 3.420534 2.873764 2.154980 3.894218 4.839165 5.153607 6.181080 6.431946 4.628720 6.846063 7.021824 3.642115 0.000000 8.876391 4.732742 5.789104 2.167264 4.891645 3.408804 2.693335 3.420216 1.089359 3.857558 3.892996 2.154420 5.403673 5.787717 6.622309 6.937305 4.670369 7.279119 6.146302 2.608100 4.321524 0.000000 6.505341 7.266096 6.949180 2.738403 2.173266 5.028189 2.127905 2.898445 3.947608 1.094742 4.154845 4.943160 3.359032 2.744699 4.537592 4.101653 6.392618 4.808350 8.631864 3.108031 2.537322 4.376705 0.000000 10.990344 4.014753 2.609093 3.423011 6.555589 2.164078 4.668653 2.166739 3.897845 5.135465 1.094284 3.421311 7.245663 7.445093 8.617048 8.786269 2.664567 9.283434 5.012939 5.464823 2.493871 4.987202 4.722114 0.000000 11.255010 2.340018 3.949391 3.423225 7.025787 2.163711 4.648820 3.898556 2.165475 5.742972 3.421523 1.093781 7.632806 7.896041 8.937328 9.161335 2.738757 9.605780 3.691951 4.837106 4.987940 2.492092 5.916084 4.318131 0.000000 4.850628 9.001049 9.011564 4.178030 2.166643 6.863574 2.858317 4.836333 5.143744 2.726629 6.177028 6.421752 1.090105 3.420643 2.155429 3.899615 8.309662 3.393502 10.426693 2.505101 4.545834 5.112977 3.655395 6.864566 7.251146 0.000000 4.849771 9.355930 9.303316 4.899687 2.168186 7.299764 3.871629 5.412232 5.789936 2.693155 6.624272 6.934239 3.420640 1.090120 3.899524 2.154249 8.659817 3.393469 10.727049 4.403498 5.126388 5.806324 2.590767 7.235922 7.731421 4.322437 0.000000 2.845951 11.416227 11.474159 6.550538 3.423429 9.301478 5.127296 7.241666 7.439854 4.668197 8.611311 8.779370 2.166033 3.899360 1.090009 3.428610 10.762577 2.165076 12.854641 4.708707 6.861176 7.229646 5.473343 9.271393 9.545738 2.491844 4.989479 0.000000 2.845488 11.696818 11.704123 7.031987 3.424150 9.626978 5.753214 7.638047 7.899042 4.648276 8.937191 9.159574 3.899523 2.165489 3.428262 1.090039 11.034310 2.165680 13.098202 5.939295 7.259114 7.733752 4.827627 9.549571 9.913864 4.989603 2.491027 4.323550 0.000000 14.934069 2.091521 2.654635 6.768908 10.473156 4.048774 8.218645 6.363937 6.025714 9.026839 5.085470 4.654812 11.257898 11.216001 12.630592 12.591227 2.694715 13.221981 1.094663 8.719568 7.216845 6.680013 8.763144 5.089984 4.298474 10.892568 10.813486 13.308708 13.242847 0.000000 15.037684 2.091551 2.653861 6.769996 10.606561 4.048723 8.218469 6.362567 6.027121 9.180370 5.082632 4.657393 11.190611 11.533758 12.573383 12.879443 2.694311 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74381 1.22405 0.97428 1.01006 1.08657 0.92514 1.78352 1.80242 1.80310 0.22825 0.22737 0.22717 0.68579 0.91916 0.92937 0.53087 0.95265 0.95764 1.13233 0.85934 0.94675 0.88131 1.02151 1.19873 1.22343 0.20454 0.39265 0.42693 1.13244 0.85923 0.97175 0.83729 1.24810 1.09655 1.06907 0.36479 0.29563 0.34818 1.17437 0.81390 0.76143 0.40666 0.92129 0.87453 0.80935 -0.13127 -0.10550 0.04851 1.17434 0.81393 0.75794 0.40399 0.91695 0.83441 0.86531 -0.13167 0.02679 -0.09374 1.17430 0.81390 0.75486 0.44049 0.89091 0.89449 0.84773 -0.04795 -0.07667 0.07773 1.17436 0.81394 0.75379 0.52664 0.91400 0.94226 0.76996 0.04934 0.13338 0.24696 1.17435 0.81396 0.75158 0.54950 0.93432 0.87186 0.82456 0.10618 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0.22646 0.51761 0.23311 0.51396 0.22978 0.51403 0.22933 0.51358 0.24676 0.51356 0.24671 0.51553 0.25468 0.5632 -1.2122 0.9278 1.6271 -124.7267 -113.4664 -114.7510 -10.8368 7.2734 3.5088 -7.0786 4.1816 2.8970 -10.8368 7.2734 3.5088 362.0797 9.2338 3.2663 33.1657 -54.8869 55.3549 33.0802 5.3113 5.3404 -17.6610 -14788.1939 -517.8897 -427.2922 -517.9234 403.4946 -47.7996 16.7689 65.4659 35.1629 -2623.9274 -2491.1830 -137.5242 158.3154 44.9156 -22.8130 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 0 259.6229999999999 AuxInfo=1/0/N:19,7,10,8,9,13,14,11,12,15,16,4,5,6,18,17,1,3,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:32ClOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s4;s4;s4;s5s7;s6s8;s6s9;s5;s5;s13;s14;s2s3s6;s1s15s16;s2;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.558499 0.000000 13.492320 2.331253 0.000000 8.511301 5.074304 5.154296 0.000000 4.655914 8.990463 8.837155 3.916160 0.000000 11.357771 2.397637 2.441687 2.859692 6.727862 0.000000 7.064135 6.496320 6.606275 1.468909 2.541424 4.327591 0.000000 9.197968 4.850375 4.299025 1.428825 4.547032 2.452779 2.553468 0.000000 9.450456 4.186164 4.885461 1.427141 5.028646 2.445220 2.490844 2.445308 0.000000 6.124467 7.590312 7.367950 2.538034 1.469595 5.288801 1.371680 3.077991 3.790217 0.000000 10.599791 3.705837 2.897301 2.463398 5.947227 1.421980 3.829183 1.402404 2.815670 4.477687 0.000000 10.824830 2.780522 3.715834 2.471875 6.329590 1.418806 3.795018 2.828876 1.405677 5.001496 2.451201 0.000000 4.104674 9.514809 9.676765 4.551529 1.427189 7.407766 3.082938 5.489440 5.365164 2.552821 6.848468 6.754660 0.000000 4.103186 10.047817 9.627761 5.024851 1.425651 7.706189 3.791544 5.355126 6.266520 2.490984 6.740655 7.491991 2.441615 0.000000 2.794963 10.916140 11.071560 5.956938 2.470992 8.814374 4.488037 6.853997 6.755164 3.836566 8.227535 8.150419 1.407409 2.822266 0.000000 2.795001 11.390447 11.031704 6.332708 2.476808 9.072014 5.009517 6.750015 7.500099 3.800610 8.140972 8.779248 2.831712 1.409694 2.460615 0.000000 12.835069 1.401611 1.257311 4.346280 8.195509 1.487402 5.814638 3.794132 3.825991 6.745509 2.496596 2.548490 8.895164 9.128340 10.301734 10.508590 0.000000 1.821892 11.763559 11.670585 6.703797 2.834031 9.543455 5.267596 7.377112 7.688498 4.302659 8.778649 9.047480 2.428897 2.422779 1.411135 1.407836 11.018267 0.000000 15.024518 1.480365 2.721055 6.524794 10.437798 3.755930 7.960406 6.182456 5.666414 9.021498 4.927277 4.260741 10.990586 11.458794 12.393143 12.816448 2.434231 13.224633 0.000000 6.884498 6.808302 7.254401 2.171346 2.789335 4.862832 1.099327 3.490131 2.624352 2.130589 4.634736 4.029033 2.779954 4.192571 4.147126 5.212154 6.330893 5.171854 8.288647 0.000000 8.751927 5.817600 4.944596 2.193144 4.197747 3.437346 2.803871 1.094986 3.445391 2.803511 2.157095 3.923746 5.351127 4.743730 6.632562 6.153258 4.653342 6.953062 7.081485 3.877788 0.000000 9.198748 4.826554 5.847174 2.180948 5.064233 3.437047 2.682996 3.439929 1.096865 4.054564 3.912534 2.167425 5.100423 6.415015 6.428387 7.525360 4.712366 7.510277 6.281300 2.343396 4.355674 0.000000 6.627459 7.567736 7.008459 2.780511 2.171226 5.184509 2.128295 2.767434 4.185746 1.099162 4.131255 5.197296 3.488635 2.624541 4.642213 4.033391 6.561128 4.838197 8.935999 3.099065 2.129866 4.688800 0.000000 11.228450 4.043258 2.554091 3.461738 6.620978 2.167818 4.729161 2.180090 3.910484 5.171202 1.095047 3.434049 7.648204 7.242115 8.993551 8.651716 2.667211 9.419295 5.025280 5.617888 2.498553 5.007331 4.623897 0.000000 11.587217 2.419193 4.024118 3.464489 7.207630 2.172979 4.669288 3.922098 2.179020 5.948156 3.438960 1.093277 7.485871 8.434055 8.854628 9.678793 2.768247 9.844618 3.819732 4.709107 5.016905 2.506848 6.231222 4.329492 0.000000 4.950544 8.946496 9.355099 4.208792 2.193243 6.991577 2.812044 5.359145 4.760356 2.805623 6.634797 6.165975 1.094878 3.442916 2.155596 3.926406 8.467212 3.413972 10.426680 2.145461 5.442308 4.315999 3.879012 7.538265 6.785253 0.000000 4.959843 9.915836 9.246874 5.063657 2.182862 7.528337 4.060320 5.092745 6.417429 2.688793 6.416801 7.518774 3.438424 1.096587 3.918836 2.164878 8.882001 3.414219 11.273921 4.698728 4.302282 6.743304 2.349912 6.766560 8.527924 4.356813 0.000000 2.920534 11.434337 11.775518 6.622633 3.463965 9.447576 5.172429 7.647055 7.248173 4.729080 8.986413 8.653830 2.179843 3.916148 1.093932 3.447427 10.929814 2.177648 12.914564 4.629467 7.530182 6.769671 5.619093 9.815445 9.258163 2.487960 5.012695 0.000000 2.926910 12.219313 11.703959 7.207866 3.468612 9.864039 5.954565 7.477020 8.439346 4.673648 8.840993 9.674997 3.925294 2.183136 3.449553 1.093606 11.267188 2.177361 13.619727 6.244929 6.768407 8.532430 4.711944 9.251562 10.611342 5.019929 2.502156 4.346786 0.000000 15.373175 2.131284 2.702210 6.894555 10.766733 4.103140 8.339187 6.431229 6.143063 9.335724 5.130430 4.763579 11.384029 11.730354 12.786468 13.101198 2.726123 13.567136 1.103119 8.731179 7.260912 6.817686 9.179365 5.089002 4.433265 10.867293 11.489042 13.345028 13.868571 0.000000 15.372505 2.131215 2.703044 6.893586 10.766121 4.102552 8.338365 6.430989 6.141384 9.335069 5.130545 4.761852 11.382526 11.730600 12.785039 13.101344 2.726141 13.566480 1.103134 8.730404 7.261136 6.815520 9.178767 5.089960 4.430794 10.864931 11.490038 13.343032 13.869265 1.796087 0.000000 15.476994 2.057306 3.788658 7.059634 10.965412 4.454611 8.442468 6.907087 6.031313 9.592928 5.745630 4.653734 11.396441 12.066211 12.783707 13.391780 3.316132 13.701076 1.099051 8.640457 7.871393 6.479527 9.614314 5.973565 3.973646 10.745745 11.963826 13.225382 14.243754 1.816734 1.816729 0.000000 1.9921068 0.0796800 0.0766533 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= 203 203 203 203 203 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 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= 10440 NPrTT= 53087 LenC2= 8178 LenP2D= 26211. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.70D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 202 202 202 203 203 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1226.58080577401 -1226.60324792686 -0.022442152850 -1226.78955075274 -0.186302825883 -1226.15811297480 0.631437777943 -1226.84133871288 -0.683225738084 -1226.89999988991 -0.058661177031 -1226.90210784654 -0.002107956630 -1226.90219864989 -0.000090803350 -1226.90221516076 -0.000016510870 -1226.90232971213 -0.000114551368 -1226.90232909954 0.000000612592 -1226.90232998400 -0.000000884461 -1226.90232997525 0.000000008749 -1226.90233002037 -0.000000045126 -1226.90233002133 -0.000000000954 -1226.90233002143 -0.000000000104 -1226.90233002145 -0.000000000014 -1226.90233002 17 1.222809437253e+03 -5.463937340402e+03 1.722090231424e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 939524096 MDV= 621819667 LenX= 621819667 LenY= 621769050 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.21595212e-01 -4.76902103e-01 3.65031655e-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 32 17 8 8 6 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 1 1 -0.045578735 -0.005941953 0.000951573 -0.008466958 -0.015002159 0.009498649 0.027245062 0.054417627 -0.034752037 -0.012829225 -0.003564498 -0.000802478 0.011876132 0.003857695 -0.000078965 0.007687519 0.005290972 -0.002859124 0.020163702 -0.011788063 -0.004866169 -0.000316097 0.007993487 -0.002352440 0.001855418 -0.006050822 0.000623291 -0.019744387 0.012750255 0.000608266 0.002186259 0.009352091 -0.004972469 0.004790121 -0.010055748 0.007567316 0.001420912 -0.006072572 -0.004007338 0.000104599 0.005634102 0.002160493 0.000376242 -0.005592045 -0.005663737 -0.001325942 0.004639384 0.006369316 -0.026338527 -0.040844886 0.025224375 0.021351852 0.002884882 -0.000104432 0.001021453 -0.004654978 0.003304642 -0.005053174 -0.002399760 0.003408335 -0.003040340 0.001412039 -0.002346463 -0.002432998 -0.003056951 0.001833149 0.005275759 0.000915628 0.003302653 0.001688892 -0.000138603 -0.000104779 0.000241500 0.001102964 -0.000535601 0.002133932 -0.000620226 -0.002671001 0.002044381 0.002166101 0.002249877 -0.002073144 -0.001258260 -0.001689317 -0.002216940 0.000801926 0.001680461 0.005270909 0.004094596 0.001461516 0.005704752 0.000591758 -0.003665873 0.006977070 -0.000863982 0.001228312 0.054417627 0.011812571 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1226.92270008244 -1226.92273655103 -0.000036468584 -1226.92273667057 -0.000000119544 -1226.92273667705 -0.000000006483 -1226.92273670911 -0.000000032054 -1226.92273671082 -0.000000001715 -1226.92273671083 -0.000000000011 -1226.92273671085 -0.000000000017 -1226.92273671088 -0.000000000032 -1226.92273671 9 1.221779553194e+03 -5.419034915195e+03 1.700160133287e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 939524096 MDV= 621819667 LenX= 621819667 LenY= 621769050 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= 25200 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.709538 -18.807502 -18.758215 -10.028203 -9.976637 -9.951215 -9.937448 -9.936338 -9.931047 -9.931041 -9.930170 -9.928291 -9.927893 -9.925296 -9.923282 -9.920896 -9.920212 -9.919559 -9.919478 -9.188548 -7.014262 -7.000666 -7.000200 -1.006301 -0.927949 -0.819198 -0.798036 -0.776772 -0.741134 -0.707735 -0.700663 -0.690971 -0.670970 -0.646591 -0.596541 -0.576113 -0.562689 -0.553148 -0.521029 -0.512206 -0.482732 -0.472476 -0.451195 -0.433192 -0.425704 -0.423642 -0.416968 -0.409716 -0.399378 -0.397251 -0.388838 -0.384642 -0.376460 -0.367359 -0.363528 -0.353420 -0.341588 -0.339808 -0.326056 -0.323440 -0.312400 -0.311730 -0.301323 -0.277734 -0.274841 -0.257788 -0.249296 -0.244910 -0.241036 -0.228915 -0.199356 -0.108702 -0.065070 -0.057848 -0.050131 -0.020098 -0.014712 0.028196 0.041763 0.076283 0.084655 0.088236 0.089914 0.094299 0.105839 0.108580 0.135657 0.136137 0.144388 0.150464 0.153160 0.157721 0.169079 0.172161 0.174917 0.186124 0.194537 0.200249 0.210566 0.223542 0.224101 0.236935 0.245653 0.249152 0.253318 0.264061 0.264120 0.266617 0.276161 0.283524 0.283956 0.292594 0.300171 0.310113 0.315821 0.316379 0.323415 0.330021 0.333577 0.341526 0.343929 0.347271 0.354372 0.369331 0.369533 0.377275 0.379926 0.381632 0.384972 0.392199 0.397896 0.406289 0.407960 0.414952 0.421439 0.432872 0.436774 0.437099 0.451030 0.461862 0.474907 0.485190 0.489789 0.493180 0.505288 0.506444 0.535713 0.547672 0.564742 0.577129 0.608879 0.616668 0.620061 0.633727 0.657401 0.661224 0.681709 0.684943 0.702312 0.706581 0.709728 0.729206 0.747489 0.756733 0.780304 0.816091 0.822053 0.823422 0.850032 0.860993 0.890151 0.910349 0.927514 0.935245 0.944447 0.956264 0.959172 0.986034 1.006162 1.027717 1.042701 1.044192 1.050682 1.061344 1.082792 1.093144 1.111474 1.146988 1.176659 1.197609 1.234016 1.241481 1.275606 1.305570 1.340805 1.354166 1.433362 1.464064 1.491805 1.660865 1.741377 5.868307 5.899864 5.903424 8.802609 22.237616 22.371088 22.468711 22.488684 22.506164 22.546485 22.551407 22.563509 22.593753 22.646075 22.676080 22.699262 22.737325 22.746596 22.764763 22.788681 41.508230 41.554890 217.704463 137.016889 29.116097 29.117174 15.956131 15.956545 15.958520 15.954929 15.954999 15.954394 15.953873 15.954545 15.954511 15.954666 15.953559 15.954034 15.954079 15.954076 15.954163 15.954349 21.398099 20.479126 20.497453 20.497633 2.484153 2.815807 1.845078 1.518915 2.134419 1.722177 1.809776 1.612127 1.609935 1.774360 1.778181 1.643457 1.447062 1.468891 1.665812 1.554410 1.387310 1.340967 1.365004 1.418342 1.607192 1.331979 1.288725 1.594659 1.336936 1.663177 1.323322 1.617861 1.468241 1.500328 1.116533 1.069118 1.396868 1.720831 1.169920 1.507303 1.462243 1.440344 1.685509 1.876735 1.490635 2.379055 2.240733 1.143122 1.570216 1.208698 2.453556 1.429910 1.555552 1.676803 1.472134 1.385043 2.649813 1.749540 1.756369 2.006789 1.175083 1.210593 1.705514 1.221943 1.264619 1.270784 1.738777 1.277948 1.245969 1.400256 1.390449 1.701892 1.806903 1.240070 1.098595 1.331832 1.290576 1.246664 1.116363 1.946882 1.555140 1.194322 1.422523 1.304322 1.513797 1.573090 1.313457 1.283553 1.346599 1.520294 1.358770 1.656474 1.388912 1.462927 2.004342 1.334272 1.450204 1.353007 1.468217 1.936589 1.558863 1.471424 1.940249 1.813445 1.905881 1.464519 1.663558 2.025611 1.503873 1.861391 2.124946 1.987751 1.491670 1.956550 2.469294 2.217655 2.152461 1.488123 1.982674 2.339999 1.515061 1.560289 2.118526 1.532231 2.416692 2.544252 1.529518 2.395660 2.522840 2.718130 2.606693 3.197382 2.154077 2.873542 2.935856 2.027131 2.825342 3.229376 2.274744 2.227683 2.713935 2.485479 2.598390 2.463681 2.402072 2.934417 2.421197 2.701842 2.539904 2.839738 2.627285 2.639438 2.847375 2.900063 2.961977 2.896861 2.986853 2.983638 2.988841 2.842076 3.078901 2.506348 3.086030 2.917263 2.960013 2.722528 2.789740 3.417854 2.921062 2.724624 2.766077 2.671623 2.883349 2.990272 2.767031 2.835667 2.785498 2.939219 2.929133 2.884944 5.051430 5.402638 16.519141 16.515194 16.581146 34.861083 57.411394 57.407389 57.409394 57.408985 57.391139 57.404470 57.406618 57.407155 57.400666 57.394240 57.394827 57.396457 57.399372 57.392788 57.383645 57.383039 105.848934 105.840343 561.922176 1.221779553194D+03 PT2394.400S 2018-02-21T06:02:30.000+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 O O C 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 H H -0.011235 -0.287538 -0.223035 0.426726 0.431749 0.230210 -0.324626 -0.402247 -0.390386 -0.318006 -0.369796 -0.335833 -0.390110 -0.380314 -0.222500 -0.217224 0.161637 -0.148022 -0.501836 0.248510 0.256079 0.247962 0.249089 0.267458 0.275937 0.256001 0.249284 0.256254 0.256642 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0.32341 0.33002 0.33358 0.34153 0.34393 0.34727 0.35437 0.36933 0.36953 0.37728 0.37993 0.38163 0.38497 0.39220 0.39790 0.40629 0.40796 0.41495 0.42144 0.43287 0.43677 0.43710 0.45103 0.46186 0.47491 0.48519 0.48979 0.49318 0.50529 0.50644 0.53571 0.54767 0.56474 0.57713 0.60888 0.61667 0.62006 0.63373 0.65740 0.66122 0.68171 0.68494 0.70231 0.70658 0.70973 0.72921 0.74749 0.75673 0.78030 0.81609 0.82205 0.82342 0.85003 0.86099 0.89015 0.91035 0.92751 0.93524 0.94445 0.95626 0.95917 0.98603 1.00616 1.02772 1.04270 1.04419 1.05068 1.06134 1.08279 1.09314 1.11147 1.14699 1.17666 1.19761 1.23402 1.24148 1.27561 1.30557 1.34081 1.35417 1.43336 1.46406 1.49180 1.66086 1.74138 5.86831 5.89986 5.90342 8.80261 22.23762 22.37109 22.46871 22.48868 22.50616 22.54648 22.55141 22.56351 22.59375 22.64608 22.67608 22.69926 22.73733 22.74660 22.76476 22.78868 41.50823 41.55489 217.70446 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 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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0.35380 0.47839 1.13253 0.85916 0.97516 0.85850 1.26131 1.09250 1.02109 0.39953 0.27015 0.38525 1.17441 0.81390 0.76078 0.41845 0.91471 0.92170 0.75210 -0.13391 -0.35217 0.20413 1.17438 0.81393 0.75763 0.41511 0.91308 0.91490 0.77154 -0.14089 -0.35173 0.20760 1.17434 0.81393 0.75414 0.45970 0.88414 0.92903 0.79879 -0.05977 -0.22170 0.23402 1.17437 0.81391 0.75043 0.55923 0.91199 0.93881 0.76133 0.02091 0.14453 0.24872 1.17436 0.81399 0.74905 0.56840 0.92949 0.92496 0.76361 0.10463 0.11586 0.24307 1.17438 0.81400 0.75056 0.56481 0.92517 0.92808 0.75922 0.08107 0.15022 0.25490 1.17438 0.81390 0.75148 0.56164 0.91202 0.94148 0.75524 0.01413 0.15097 0.24558 1.17440 0.81396 0.75304 0.57554 0.92587 0.94739 0.73188 0.06543 0.15466 0.22193 1.17439 0.81396 0.75198 0.58266 0.93756 0.93609 0.73330 0.07396 0.12230 0.22136 1.17437 0.81401 0.75188 0.56143 0.92098 0.93091 0.75979 0.10087 0.12866 0.23839 1.17440 0.81402 0.75346 0.55858 0.91741 0.93342 0.75587 0.08136 0.15879 0.24945 1.17438 0.81405 0.75265 0.52867 0.91527 0.93272 0.76853 -0.00380 0.10473 0.23159 1.17438 0.81407 0.75206 0.53490 0.92888 0.92013 0.76979 0.05493 0.04615 0.22839 1.17461 0.81382 0.80224 0.25403 0.90737 0.80722 0.73454 0.06807 0.09171 0.17966 1.17451 0.81398 0.75156 0.64649 0.75178 0.95261 0.82450 -0.04246 -0.00852 0.25029 1.17437 0.81432 0.75168 0.67027 0.66834 0.98103 0.97903 0.05847 0.19807 0.20513 0.51774 0.26462 0.51742 0.25648 0.51562 0.25478 0.51762 0.26234 0.51033 0.22025 0.51189 0.21648 0.51675 0.25348 0.51492 0.25021 0.51147 0.23310 0.51152 0.23137 0.50972 0.24775 0.50973 0.24780 0.51321 0.25548 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 O O C 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 H H -0.051686 -0.289045 -0.255176 0.525911 0.524455 0.233396 -0.324249 -0.387408 -0.402412 -0.320835 -0.364080 -0.347559 -0.381295 -0.396749 -0.218779 -0.223684 0.166726 -0.114739 -0.500713 0.217635 0.226106 0.229595 0.220040 0.269419 0.271623 0.229774 0.234865 0.255435 0.257115 0.242527 0.242475 0.231310 0.00000 2.81558499e-01 -6.11940124e-01 -2.98333686e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7157 -1.5554 -0.0758 1.7138 -124.4483 -106.9004 -123.3437 -14.5375 -0.7718 0.7291 -6.2175 11.3304 -5.1129 -14.5375 -0.7718 0.7291 427.7141 2.7446 -6.5443 2.4589 -66.0383 -3.5170 65.4569 4.5778 -3.0198 -4.5982 -15438.9103 -725.6052 -143.0530 -712.0093 -103.6981 -78.1939 -12.1871 -77.8274 -20.0790 -2694.6253 -2704.3541 -171.8490 -7.8687 -30.7107 2.1005 0 -1226.9227367 2.502E-9 1.402E-5 -4.6225762,8.423888,-3.8013118,-10.8082769,-0.5738485,0.5420535 C01 [X(C16H13Cl1O2)] 0.2815585 -0.6119401 -0.0298334 @ -0.000023299 0.000000543 -0.000000399 0.000031002 -0.000040460 -0.000012605 0.000029702 0.000041649 -0.000000820 0.000010088 -0.000009779 0.000016115 -0.000004329 0.000007702 0.000007398 0.000036619 0.000007846 -0.000007146 -0.000004820 -0.000003721 -0.000015415 0.000002281 0.000010266 -0.000002282 -0.000001492 -0.000002243 -0.000001409 0.000004440 0.000007024 -0.000005872 -0.000002382 0.000001297 -0.000001572 0.000000342 -0.000009592 0.000005614 0.000011594 -0.000002894 0.000001475 0.000012764 -0.000003590 -0.000005184 -0.000023927 0.000002453 -0.000005122 -0.000020154 0.000006167 0.000002337 -0.000077232 -0.000017310 0.000013510 0.000037384 0.000002281 0.000001629 -0.000012460 0.000003846 0.000009110 -0.000014185 -0.000002075 -0.000001149 -0.000006809 -0.000004599 -0.000003391 -0.000002211 0.000001976 0.000001410 0.000009729 0.000001543 0.000005239 0.000005026 -0.000001311 -0.000000738 0.000002214 0.000000590 0.000000144 0.000007800 0.000001983 0.000004961 -0.000002244 0.000001295 -0.000001878 0.000003904 0.000003805 0.000002127 0.000001968 0.000001020 -0.000003792 -0.000001752 0.000002903 -0.000002726 -0.000000385 -0.000004542 -0.000001462 -0.000009174 -0.000004072 0.000001890 259.6229999999999 AuxInfo=1/0/N:19,7,10,8,9,13,14,11,12,15,16,4,5,6,18,17,1,3,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:32ClOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s4;s4;s4;s5s7;s6s8;s6s9;s5;s5;s13;s14;s2s3s6;s1s15s16;s2;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000259291 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C16H13ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 259.6229999999999 0 1 AuxInfo=1/0/N:19,7,10,8,9,13,14,11,12,15,16,4,5,6,18,17,1,3,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:32ClOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s4;s4;s4;s5s7;s6s8;s6s9;s5;s5;s13;s14;s2s3s6;s1s15s16;s2;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11377.inp" -scrdir="/scratch/" chk=000259291-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 000259291 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 16 16 12 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 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 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 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| 0.000076 0.000017 0.009659 0.002825 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.134529e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1270.1725059062 224 520 224 71 71 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 0 259.6229999999999 AuxInfo=1/0/N:19,7,10,8,9,13,14,11,12,15,16,4,5,6,18,17,1,3,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:32ClOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s4;s4;s4;s5s7;s6s8;s6s9;s5;s5;s13;s14;s2s3s6;s1s15s16;s2;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.558500 0.000000 13.492320 2.331253 0.000000 8.511301 5.074304 5.154295 0.000000 4.655914 8.990464 8.837155 3.916161 0.000000 11.357771 2.397638 2.441687 2.859692 6.727862 0.000000 7.064135 6.496321 6.606275 1.468910 2.541424 4.327591 0.000000 9.197968 4.850375 4.299026 1.428824 4.547032 2.452779 2.553468 0.000000 9.450456 4.186164 4.885461 1.427141 5.028646 2.445219 2.490844 2.445307 0.000000 6.124467 7.590312 7.367949 2.538034 1.469596 5.288800 1.371679 3.077990 3.790216 0.000000 10.599790 3.705837 2.897301 2.463397 5.947227 1.421980 3.829183 1.402404 2.815669 4.477686 0.000000 10.824829 2.780523 3.715835 2.471875 6.329591 1.418806 3.795018 2.828876 1.405676 5.001496 2.451201 0.000000 4.104673 9.514810 9.676765 4.551529 1.427190 7.407766 3.082938 5.489440 5.365164 2.552821 6.848468 6.754660 0.000000 4.103186 10.047818 9.627761 5.024852 1.425651 7.706190 3.791544 5.355126 6.266520 2.490985 6.740656 7.491991 2.441615 0.000000 2.794963 10.916141 11.071559 5.956938 2.470992 8.814374 4.488037 6.853996 6.755164 3.836566 8.227535 8.150418 1.407408 2.822266 0.000000 2.795002 11.390447 11.031704 6.332707 2.476807 9.072013 5.009516 6.750014 7.500099 3.800610 8.140972 8.779247 2.831711 1.409693 2.460614 0.000000 12.835069 1.401612 1.257311 4.346280 8.195509 1.487402 5.814638 3.794132 3.825991 6.745509 2.496596 2.548490 8.895164 9.128340 10.301733 10.508589 0.000000 1.821892 11.763559 11.670585 6.703797 2.834031 9.543455 5.267596 7.377112 7.688498 4.302660 8.778649 9.047480 2.428897 2.422779 1.411135 1.407836 11.018267 0.000000 15.024518 1.480365 2.721056 6.524794 10.437799 3.755930 7.960407 6.182456 5.666414 9.021498 4.927277 4.260742 10.990586 11.458795 12.393143 12.816448 2.434232 13.224634 0.000000 6.884498 6.808303 7.254401 2.171347 2.789335 4.862833 1.099328 3.490131 2.624352 2.130589 4.634736 4.029033 2.779954 4.192572 4.147125 5.212154 6.330893 5.171854 8.288648 0.000000 8.751927 5.817600 4.944596 2.193143 4.197747 3.437346 2.803871 1.094986 3.445390 2.803510 2.157095 3.923746 5.351127 4.743730 6.632562 6.153257 4.653342 6.953062 7.081486 3.877788 0.000000 9.198748 4.826555 5.847175 2.180949 5.064234 3.437047 2.682996 3.439929 1.096865 4.054564 3.912534 2.167424 5.100423 6.415016 6.428387 7.525360 4.712366 7.510277 6.281300 2.343396 4.355674 0.000000 6.627459 7.567736 7.008458 2.780511 2.171226 5.184509 2.128294 2.767433 4.185746 1.099162 4.131255 5.197295 3.488635 2.624542 4.642213 4.033391 6.561127 4.838197 8.935999 3.099065 2.129865 4.688800 0.000000 11.228450 4.043258 2.554091 3.461737 6.620978 2.167818 4.729161 2.180090 3.910484 5.171202 1.095047 3.434049 7.648204 7.242115 8.993550 8.651715 2.667211 9.419295 5.025280 5.617888 2.498553 5.007332 4.623896 0.000000 11.587217 2.419193 4.024118 3.464489 7.207630 2.172978 4.669288 3.922097 2.179020 5.948156 3.438960 1.093277 7.485872 8.434056 8.854628 9.678792 2.768247 9.844618 3.819732 4.709107 5.016904 2.506849 6.231221 4.329491 0.000000 4.950544 8.946497 9.355099 4.208793 2.193242 6.991577 2.812044 5.359145 4.760356 2.805623 6.634797 6.165975 1.094878 3.442915 2.155595 3.926405 8.467212 3.413972 10.426681 2.145461 5.442308 4.316000 3.879012 7.538265 6.785254 0.000000 4.959843 9.915837 9.246875 5.063658 2.182862 7.528337 4.060320 5.092745 6.417430 2.688793 6.416802 7.518774 3.438425 1.096587 3.918836 2.164878 8.882001 3.414219 11.273922 4.698729 4.302283 6.743305 2.349913 6.766560 8.527924 4.356813 0.000000 2.920534 11.434337 11.775518 6.622633 3.463965 9.447575 5.172428 7.647054 7.248173 4.729080 8.986413 8.653829 2.179842 3.916148 1.093932 3.447427 10.929813 2.177648 12.914564 4.629467 7.530182 6.769670 5.619093 9.815445 9.258163 2.487960 5.012695 0.000000 2.926911 12.219313 11.703958 7.207866 3.468612 9.864039 5.954564 7.477019 8.439346 4.673648 8.840992 9.674997 3.925294 2.183135 3.449554 1.093607 11.267187 2.177361 13.619727 6.244928 6.768406 8.532430 4.711944 9.251562 10.611341 5.019929 2.502156 4.346786 0.000000 15.373176 2.131283 2.702210 6.894555 10.766734 4.103141 8.339188 6.431230 6.143064 9.335724 5.130430 4.763579 11.384030 11.730354 12.786468 13.101198 2.726123 13.567137 1.103119 8.731180 7.260913 6.817686 9.179365 5.089003 4.433265 10.867293 11.489043 13.345028 13.868571 0.000000 15.372505 2.131215 2.703044 6.893586 10.766121 4.102553 8.338366 6.430989 6.141385 9.335069 5.130545 4.761853 11.382526 11.730601 12.785039 13.101343 2.726142 13.566481 1.103134 8.730405 7.261136 6.815520 9.178767 5.089960 4.430794 10.864932 11.490039 13.343032 13.869265 1.796086 0.000000 15.476994 2.057305 3.788658 7.059633 10.965412 4.454611 8.442468 6.907086 6.031312 9.592927 5.745630 4.653733 11.396441 12.066211 12.783706 13.391779 3.316132 13.701076 1.099051 8.640457 7.871393 6.479527 9.614314 5.973565 3.973645 10.745745 11.963826 13.225381 14.243753 1.816734 1.816729 0.000000 C16H13ClO2 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 0 259.6229999999999 AuxInfo=1/0/N:19,7,10,8,9,13,14,11,12,15,16,4,5,6,18,17,1,3,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:32ClOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s4;s4;s4;s5s7;s6s8;s6s9;s5;s5;s13;s14;s2s3s6;s1s15s16;s2;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9921068 0.0796800 0.0766533 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= 10440 NPrTT= 53087 LenC2= 8178 LenP2D= 26211. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.70D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 202 202 202 202 202 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1226.61490700777 -1226.58755567321 0.027351334559 -1226.78182698246 -0.194271309247 -1226.76977922446 0.012047758003 -1226.90268146913 -0.132902244674 -1226.92019195262 -0.017510483488 -1226.92218065946 -0.001988706840 -1226.92257207209 -0.000391412636 -1226.92260719335 -0.000035121257 -1226.92273916379 -0.000131970442 -1226.92273752827 0.000001635524 -1226.92273982208 -0.000002293810 -1226.92273976125 0.000000060833 -1226.92273989562 -0.000000134373 -1226.92273990133 -0.000000005710 -1226.92273990166 -0.000000000327 -1226.92273990167 -0.000000000015 -1226.92273990172 -0.000000000053 -1226.92273990 18 1.221779566221e+03 -5.419034979590e+03 1.700160167561e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323399998. IVT= 172198 IEndB= 172198 NGot= 939524096 MDV= 621819299 LenX= 621819299 LenY= 621768682 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= 25200 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= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323237527. 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= 25200 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= 1.10D-14 1.01D-09 XBig12= 1.85D+03 3.96D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.10D-14 1.01D-09 XBig12= 2.79D+02 3.22D+00. 96 vectors produced by pass 2 Test12= 1.10D-14 1.01D-09 XBig12= 1.41D+00 1.82D-01. 96 vectors produced by pass 3 Test12= 1.10D-14 1.01D-09 XBig12= 1.40D-03 6.08D-03. 83 vectors produced by pass 4 Test12= 1.10D-14 1.01D-09 XBig12= 2.72D-07 4.22D-05. 17 vectors produced by pass 5 Test12= 1.10D-14 1.01D-09 XBig12= 3.42D-11 5.41D-07. 2 vectors produced by pass 6 Test12= 1.10D-14 1.01D-09 XBig12= 3.84D-15 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 486 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 251.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 504.577 -5.869 174.197 -0.012 0.017 76.056 893.706 -19.112 396.944 -0.016 0.002 111.624 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1875.800S 2018-02-21T06:10:25.000+01:00 -100.70954 -18.80750 -18.75822 -10.02820 -9.97664 -9.95121 -9.93745 -9.93634 -9.93105 -9.93104 -9.93017 -9.92829 -9.92789 -9.92530 -9.92328 -9.92090 -9.92021 -9.91956 -9.91948 -9.18855 -7.01426 -7.00066 -7.00020 -1.00630 -0.92795 -0.81920 -0.79804 -0.77677 -0.74113 -0.70773 -0.70066 -0.69097 -0.67097 -0.64659 -0.59654 -0.57611 -0.56269 -0.55315 -0.52103 -0.51221 -0.48273 -0.47248 -0.45120 -0.43319 -0.42570 -0.42364 -0.41697 -0.40972 -0.39938 -0.39725 -0.38884 -0.38464 -0.37646 -0.36736 -0.36353 -0.35342 -0.34159 -0.33981 -0.32606 -0.32344 -0.31240 -0.31173 -0.30132 -0.27773 -0.27484 -0.25779 -0.24930 -0.24491 -0.24104 -0.22892 -0.19936 -0.10870 -0.06507 -0.05785 -0.05013 -0.02010 -0.01471 0.02819 0.04176 0.07628 0.08466 0.08823 0.08991 0.09430 0.10584 0.10858 0.13566 0.13614 0.14439 0.15046 0.15316 0.15772 0.16908 0.17216 0.17492 0.18612 0.19454 0.20025 0.21057 0.22354 0.22410 0.23693 0.24565 0.24915 0.25332 0.26405 0.26413 0.26662 0.27616 0.28352 0.28396 0.29259 0.30017 0.31011 0.31582 0.31637 0.32342 0.33002 0.33358 0.34153 0.34393 0.34727 0.35438 0.36933 0.36953 0.37728 0.37993 0.38164 0.38497 0.39220 0.39790 0.40629 0.40796 0.41495 0.42144 0.43287 0.43677 0.43710 0.45103 0.46186 0.47490 0.48519 0.48978 0.49318 0.50529 0.50643 0.53571 0.54768 0.56474 0.57713 0.60888 0.61666 0.62006 0.63373 0.65740 0.66122 0.68171 0.68493 0.70231 0.70658 0.70972 0.72920 0.74748 0.75673 0.78031 0.81609 0.82205 0.82342 0.85003 0.86099 0.89015 0.91034 0.92751 0.93525 0.94445 0.95627 0.95918 0.98603 1.00616 1.02770 1.04270 1.04418 1.05069 1.06135 1.08279 1.09315 1.11147 1.14700 1.17666 1.19761 1.23401 1.24148 1.27560 1.30557 1.34080 1.35417 1.43335 1.46406 1.49180 1.66087 1.74138 5.86830 5.89986 5.90343 8.80261 22.23762 22.37109 22.46871 22.48868 22.50616 22.54649 22.55141 22.56351 22.59375 22.64608 22.67608 22.69926 22.73733 22.74660 22.76476 22.78868 41.50823 41.55489 217.70446 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 O O C 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 H H -0.051688 -0.289040 -0.255176 0.525944 0.524491 0.233397 -0.324281 -0.387412 -0.402424 -0.320867 -0.364089 -0.347537 -0.381302 -0.396760 -0.218755 -0.223704 0.166717 -0.114744 -0.500718 0.217654 0.226098 0.229605 0.220060 0.269422 0.271606 0.229766 0.234875 0.255427 0.257118 0.242527 0.242478 0.231310 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl O O C C C C C C C C C C C C C C C C -0.051688 -0.289040 -0.255176 0.525944 0.524491 0.233397 -0.106627 -0.161314 -0.172819 -0.100807 -0.094668 -0.075932 -0.151536 -0.161885 0.036673 0.033414 0.166717 -0.114744 0.215598 0.00000 2.79090381e-01 -6.13803358e-01 5.48058226e-04 5.04576580e+02 -5.86857466e+00 1.74196621e+02 -1.24434474e-02 1.67596336e-02 7.60561848e+01 -2.8512 -2.4913 0.0002 0.0009 0.0016 6.3494 21.0878 25.8662 42.7047 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 21.0838 25.8607 42.7047 53.2682 70.0825 100.3400 122.5840 123.1831 150.3786 161.0194 183.2605 219.9095 287.6284 302.0787 316.5034 341.9200 348.0622 407.5635 409.0422 425.3661 456.7328 480.1639 492.9724 531.9947 622.1710 625.6184 634.2670 678.3427 678.5804 712.7164 759.3036 761.5903 819.2580 820.3509 823.8144 850.1317 858.0427 865.6050 904.6578 922.3425 951.4914 964.7131 980.1752 994.2819 995.8644 998.9110 1007.6352 1068.6727 1074.5482 1111.1141 1114.1061 1119.6445 1148.5418 1187.5573 1189.0322 1202.1537 1244.2535 1262.6230 1289.5954 1296.2133 1313.0912 1329.4115 1374.1458 1390.5522 1406.2351 1422.7718 1424.6805 1452.0554 1464.0417 1478.3180 1503.2104 1561.7301 1572.7170 1594.4058 1614.3873 1619.6294 1645.6318 3003.3007 3092.7760 3103.7781 3104.2580 3127.1704 3131.4504 3139.2928 3143.5129 3146.9931 3162.5793 3169.1631 3172.6461 3177.5928 4.5373 5.7819 6.7682 5.5272 4.3823 1.3705 2.4567 5.4886 7.4234 3.5283 3.8250 6.6155 4.9183 3.5766 5.1225 7.6657 5.0628 2.8601 2.8562 7.2796 5.7090 2.7945 4.8598 2.9925 7.0985 7.1266 7.0126 4.1034 6.4099 3.2469 5.7444 3.6013 5.5578 1.3969 1.3822 1.3010 1.6569 4.1078 2.0586 8.1311 1.3641 1.3780 1.2522 1.3254 4.0204 1.3173 3.1169 4.5496 2.8437 1.4025 1.2641 1.4514 1.4722 1.1423 1.1447 2.7087 1.5665 2.8817 1.9415 1.4831 1.5904 1.3816 4.1685 3.8115 3.2113 2.5457 1.4097 1.0496 1.0520 2.3874 2.7003 7.0673 6.8218 5.8982 6.5233 8.5874 5.4010 1.0296 1.0919 1.0861 1.1044 1.0898 1.0897 1.0875 1.0883 1.1046 1.0963 1.0958 1.0964 1.0948 0.0012 0.0023 0.0073 0.0092 0.0127 0.0081 0.0218 0.0491 0.0989 0.0539 0.0757 0.1885 0.2397 0.1923 0.3023 0.5280 0.3614 0.2799 0.2816 0.7760 0.7017 0.3796 0.6958 0.4990 1.6190 1.6434 1.6622 1.1125 1.7390 0.9717 1.9513 1.2307 2.1978 0.5539 0.5527 0.5540 0.7187 1.8134 0.9926 4.0755 0.7276 0.7556 0.7088 0.7720 2.3492 0.7744 1.8646 3.0614 1.9346 1.0202 0.9245 1.0720 1.1442 0.9491 0.9535 2.3064 1.4289 2.7067 1.9023 1.4682 1.6156 1.4386 4.6376 4.3423 3.7416 3.0362 1.6859 1.3038 1.3286 3.0741 3.5950 10.1558 9.9415 8.8343 10.0170 13.2723 8.6176 5.4716 6.1534 6.1645 6.2703 6.2793 6.2957 6.3148 6.3359 6.4456 6.4602 6.4846 6.5024 6.5129 0.1948 0.2565 0.1523 1.1660 0.3590 1.2183 0.4848 1.3123 0.7181 0.1256 6.7212 0.5432 21.2412 1.2945 9.3114 9.6901 0.3536 0.0007 0.0054 15.6613 1.0965 3.4198 2.1773 32.2685 4.9959 1.0965 0.2613 31.4186 7.5691 8.7114 6.8970 2.0504 10.6058 12.8899 16.5891 9.2329 64.8694 1.9037 1.3475 3.9829 7.5633 0.0080 40.3679 14.8155 43.6589 5.3072 27.8684 319.1944 58.1127 9.6529 0.0520 5.9126 105.7580 61.1049 39.3370 0.8274 175.2235 301.6384 6.5187 0.2219 5.3130 0.3710 15.0425 0.4345 6.5332 13.0133 57.0867 14.0328 15.1474 87.0379 25.0475 18.6372 8.9001 94.0751 264.1867 128.8760 9.8409 55.9310 1.7478 39.0378 27.4069 15.0229 11.6392 5.3381 5.8432 17.8186 6.2598 7.9552 3.8694 2.6322 17 8 8 6 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 1 1 0.00 0.00 -0.10 0.00 0.00 -0.16 0.00 0.00 0.05 0.00 0.00 0.11 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 0.11 0.00 0.00 0.18 0.00 0.00 0.02 0.00 0.00 0.06 0.00 0.00 0.15 0.00 0.00 -0.01 0.00 0.00 0.19 0.00 0.00 -0.13 0.00 0.00 0.15 0.00 0.00 -0.18 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 0.00 -0.24 0.00 0.00 0.14 0.00 0.00 0.27 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.20 0.00 0.00 -0.09 0.00 0.00 0.35 0.00 0.00 -0.25 0.00 0.00 0.26 0.00 0.00 -0.32 0.06 -0.06 -0.22 -0.06 0.06 -0.22 0.00 0.00 -0.33 0.00 0.00 0.17 0.00 0.00 0.02 0.00 0.00 0.23 0.00 0.00 -0.14 0.00 0.00 -0.11 0.00 0.00 -0.01 0.00 0.00 -0.16 0.00 0.00 -0.01 0.00 0.00 -0.22 0.00 0.00 -0.16 0.00 0.00 0.05 0.00 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