Gaussian 09 GINC-KIMIK2079 CBGUSER 000289871 EM64L-G09RevD.01 13-Apr-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 293.6177999999998 0 1 AuxInfo=1/0/N:16,19,21,17,12,14,18,15,10,7,9,8,13,11,20,1,6,2,3,4,5/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1/rA:31ClOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4s5;;;s8;s7s8;s6s7;s7;s1s9;s9;s11;s12;s15s16;s13;s14;s2s3s8;s18s19;s10;s12;s14;s15;s16;s17;s18;s19;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23495.inp" -scrdir="/scratch/" chk=000289871.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000289871 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 16 16 16 16 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 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 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 3 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 3 4 5 6 7 7 7 8 8 8 9 9 10 11 12 12 13 14 14 15 15 16 16 17 18 18 19 19 21 13 20 31 20 6 6 11 10 11 12 9 10 20 13 14 22 15 16 23 18 19 24 17 25 17 26 27 21 28 21 29 30 1.7254 1.3706 0.9977 1.2109 1.2198 1.2238 1.4779 1.4716 1.413 1.4029 1.4757 1.3436 1.4926 1.4051 1.4055 1.1054 1.4061 1.3966 1.0979 1.3943 1.3973 1.0947 1.3933 1.0967 1.4003 1.0926 1.0906 1.3988 1.0901 1.399 1.0903 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 4 4 5 10 10 11 9 9 10 8 8 13 7 7 8 6 6 7 7 7 16 1 1 9 9 9 19 11 11 17 12 12 17 15 15 16 13 13 21 14 14 21 2 2 3 18 18 19 2 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 31 5 11 11 11 12 12 10 20 20 13 14 14 8 22 22 7 15 15 16 23 23 9 18 18 19 24 24 17 25 25 17 26 26 16 27 27 21 28 28 21 29 29 3 8 8 19 30 30 112.2963 124.0883 117.6066 118.3039 120.6685 120.7647 118.5434 121.3043 116.2125 122.4831 121.3694 120.4219 118.2075 126.8082 113.6305 119.5266 121.664 117.6077 120.7267 120.6281 119.3699 119.979 118.739 119.1665 122.0929 120.2458 119.6583 120.0912 119.788 119.4447 120.7673 120.4185 119.6177 119.9627 119.8937 119.9562 120.1494 118.7899 120.4674 120.7423 120.4659 119.6143 119.9193 120.0362 110.8935 129.0703 120.187 119.7341 120.0781 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 4 4 5 5 11 11 12 12 10 10 12 12 10 10 11 11 10 10 20 20 9 9 20 20 9 9 10 10 8 8 14 14 8 8 13 13 6 6 7 7 7 7 23 23 1 1 9 9 9 9 24 24 11 11 25 25 12 12 26 26 13 13 28 28 14 14 29 29 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 11 11 11 11 10 10 10 10 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 20 20 20 20 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 3 8 7 15 7 15 8 22 8 22 6 15 6 15 16 23 16 23 13 14 13 14 7 22 7 22 2 3 2 3 1 18 1 18 19 24 19 24 17 25 17 25 17 26 17 26 21 28 21 28 21 29 21 29 16 27 16 27 15 27 15 27 19 30 19 30 18 30 18 30 2.4468 -177.4861 -176.693 2.8634 3.6941 -176.7495 123.2346 -54.592 -58.55 123.6234 -1.9925 178.4648 179.7532 0.2105 -178.1854 3.5602 0.0672 -178.1872 -138.2446 42.165 41.6559 -137.9344 -175.2395 2.4721 4.8662 -177.4222 47.294 -132.6312 -132.8067 47.2681 -1.2991 179.1684 178.3 -1.2325 -179.386 1.4048 1.0109 -178.1983 179.9634 -0.1242 -0.4759 179.4365 -0.0807 -179.6933 178.1632 -1.4494 -178.9265 0.8196 0.604 -179.6498 -0.1928 -179.9532 179.013 -0.7474 0.4597 -179.8522 -179.4515 0.2366 -0.1855 -179.8729 179.4258 -0.2617 0.2558 179.9324 -179.4897 0.187 -0.4573 179.8672 179.3024 -0.3731 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 58440 LenC2= 9864 LenP2D= 31862. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.07D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00337 0.01197 0.01472 0.01638 0.01723 0.01834 0.01885 0.02030 0.02039 0.02066 0.02076 0.02083 0.02096 0.02103 0.02107 0.02113 0.02116 0.02121 0.02128 0.02138 0.02144 0.02239 0.02514 0.03222 0.03374 0.06146 0.09704 0.15619 0.15836 0.15977 0.15999 0.16000 0.16002 0.16007 0.16018 0.16043 0.16176 0.19501 0.21859 0.22020 0.22095 0.22699 0.22998 0.23597 0.24021 0.24839 0.24997 0.25080 0.25134 0.25366 0.26553 0.29357 0.32261 0.33027 0.33824 0.33946 0.34036 0.34318 0.34523 0.34748 0.34764 0.34793 0.34845 0.34920 0.35193 0.36237 0.37810 0.41159 0.41677 0.43411 0.43970 0.45190 0.45410 0.45574 0.46008 0.46241 0.47715 0.47895 0.48740 0.49127 0.51003 0.60155 0.64654 0.73187 0.94293 0.98897 RFO step: Lambda=-2.29552063D-08. 1 2 0.00034712 0.00000008 0.00000005 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 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 3.45866 2.64641 1.88109 2.37190 2.43874 2.45105 2.80323 2.80197 2.70171 2.68686 2.82530 2.59589 2.82626 2.67688 2.68892 2.07367 2.67204 2.66393 2.06147 2.65682 2.66567 2.07004 2.65709 2.06505 2.67442 2.06887 2.06810 2.67168 2.06677 2.67053 2.06890 2.06933 1.89845 2.14529 2.06586 2.07200 2.13952 2.10504 2.03266 2.06971 2.06517 2.14142 2.15129 2.08996 2.04188 2.27427 1.99947 2.00944 2.11223 2.03161 2.13877 2.12108 2.06706 2.09504 2.08805 2.05220 2.14236 2.11727 2.06565 2.09992 2.08348 2.07184 2.12783 2.10421 2.08274 2.09623 2.08616 2.09309 2.10392 2.07701 2.09507 2.11106 2.09554 2.08934 2.09825 2.11782 1.93681 2.22817 2.09226 2.08604 2.10488 0.05310 -3.11632 3.06948 -0.10799 -0.07973 3.02598 2.30100 -0.84475 -0.96201 2.17543 -0.15107 3.02865 3.10723 0.00376 -3.02846 0.11101 -0.00111 3.13835 -2.27049 0.85915 0.99347 -2.16007 -3.11015 0.03562 -0.09658 3.04919 0.44009 -2.73152 -2.57379 0.53778 0.03391 3.13820 -3.09604 0.00825 -3.13635 0.03321 -0.00597 -3.11960 -3.11069 0.02248 -0.00558 3.12760 0.00033 -3.13945 -3.13910 0.00430 3.10240 -0.02957 -0.00261 -3.13458 -0.00179 -3.13226 3.11129 -0.01918 0.00458 3.14019 -3.12832 0.00729 -0.00206 -3.13763 3.13771 0.00214 -0.00553 3.13838 3.12636 -0.01292 0.00768 -3.13625 3.13809 -0.00584 0.00004 0.00001 0.00000 0.00002 -0.00001 -0.00003 0.00001 0.00001 0.00003 0.00000 0.00001 0.00001 0.00001 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0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00005 0.00002 -0.00046 -0.00044 -0.00051 -0.00050 0.00055 0.00056 0.00044 0.00044 -0.00017 -0.00019 -0.00006 -0.00008 0.00015 0.00015 0.00004 0.00004 0.00003 -0.00003 0.00020 0.00014 0.00006 0.00005 -0.00012 -0.00013 -0.00032 -0.00025 -0.00014 -0.00007 -0.00009 -0.00009 -0.00002 -0.00003 0.00005 -0.00001 -0.00001 -0.00007 0.00004 0.00002 0.00006 0.00004 0.00002 0.00000 0.00002 0.00000 0.00004 0.00005 0.00004 0.00005 0.00003 0.00002 0.00010 0.00008 0.00000 0.00001 0.00002 0.00003 -0.00004 -0.00005 -0.00002 -0.00003 -0.00002 0.00001 -0.00003 0.00000 -0.00002 -0.00004 0.00000 -0.00003 0.00018 0.00002 -0.00001 0.00000 -0.00001 -0.00005 -0.00002 0.00002 0.00010 0.00000 0.00000 0.00002 0.00004 0.00000 0.00001 0.00000 0.00005 0.00002 -0.00001 0.00000 0.00004 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00001 0.00005 0.00000 0.00001 0.00001 0.00001 0.00009 -0.00009 0.00006 0.00003 -0.00005 -0.00004 0.00007 -0.00001 0.00001 0.00000 -0.00006 0.00007 -0.00001 0.00017 -0.00010 -0.00007 0.00009 0.00006 -0.00015 0.00001 -0.00003 0.00002 -0.00006 0.00003 0.00002 0.00001 0.00001 -0.00002 0.00010 -0.00005 -0.00004 -0.00004 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00008 -0.00004 -0.00004 -0.00001 0.00003 -0.00002 -0.00003 0.00004 0.00019 0.00018 0.00017 0.00016 0.00040 0.00050 0.00026 0.00035 -0.00031 -0.00030 -0.00016 -0.00016 0.00025 0.00024 0.00011 0.00010 -0.00018 -0.00022 -0.00013 -0.00017 0.00008 -0.00002 0.00003 -0.00006 0.00045 0.00053 0.00050 0.00058 -0.00007 -0.00009 -0.00003 -0.00005 0.00006 0.00004 0.00002 0.00000 0.00009 0.00003 0.00008 0.00003 0.00001 -0.00002 0.00002 -0.00001 0.00002 0.00002 0.00004 0.00005 0.00002 0.00002 0.00004 0.00004 0.00005 0.00008 0.00010 0.00013 -0.00010 -0.00012 -0.00007 -0.00009 0.00000 -0.00002 -0.00001 -0.00003 -0.00003 -0.00001 -0.00003 -0.00001 3.45884 2.64643 1.88109 2.37190 2.43873 2.45101 2.80320 2.80199 2.70180 2.68686 2.82530 2.59591 2.82630 2.67688 2.68894 2.07367 2.67209 2.66395 2.06146 2.65682 2.66571 2.07004 2.65707 2.06505 2.67445 2.06887 2.06810 2.67173 2.06677 2.67054 2.06891 2.06933 1.89855 2.14521 2.06593 2.07203 2.13947 2.10500 2.03273 2.06970 2.06518 2.14142 2.15123 2.09003 2.04187 2.27444 1.99937 2.00937 2.11231 2.03167 2.13862 2.12109 2.06703 2.09506 2.08800 2.05223 2.14238 2.11728 2.06566 2.09990 2.08358 2.07179 2.12778 2.10417 2.08277 2.09624 2.08616 2.09309 2.10392 2.07701 2.09508 2.11106 2.09553 2.08935 2.09824 2.11790 1.93676 2.22813 2.09225 2.08606 2.10486 0.05308 -3.11628 3.06967 -0.10782 -0.07956 3.02614 2.30141 -0.84425 -0.96175 2.17578 -0.15138 3.02835 3.10706 0.00361 -3.02821 0.11125 -0.00100 3.13846 -2.27067 0.85894 0.99334 -2.16024 -3.11007 0.03561 -0.09655 3.04913 0.44055 -2.73100 -2.57329 0.53835 0.03384 3.13811 -3.09607 0.00819 -3.13629 0.03325 -0.00595 -3.11960 -3.11060 0.02252 -0.00550 3.12763 0.00034 -3.13947 -3.13908 0.00429 3.10242 -0.02955 -0.00257 -3.13453 -0.00177 -3.13224 3.11133 -0.01914 0.00463 3.14026 -3.12822 0.00742 -0.00216 -3.13775 3.13764 0.00204 -0.00553 3.13836 3.12635 -0.01294 0.00766 -3.13626 3.13807 -0.00585 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000009 0.001651 0.000347 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.808608e-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 1 2 2 3 4 5 6 7 7 7 8 8 8 9 9 10 11 12 12 13 14 14 15 15 16 16 17 18 18 19 19 21 13 20 31 20 6 6 11 10 11 12 9 10 20 13 14 22 15 16 23 18 19 24 17 25 17 26 27 21 28 21 29 30 1.8302 1.4004 0.9954 1.2552 1.2905 1.297 1.4834 1.4827 1.4297 1.4218 1.4951 1.3737 1.4956 1.4165 1.4229 1.0973 1.414 1.4097 1.0909 1.4059 1.4106 1.0954 1.4061 1.0928 1.4152 1.0948 1.0944 1.4138 1.0937 1.4132 1.0948 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 4 4 5 10 10 11 9 9 10 8 8 13 7 7 8 6 6 7 7 7 16 1 1 9 9 9 19 11 11 17 12 12 17 15 15 16 13 13 21 14 14 21 2 2 3 18 18 19 2 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 31 5 11 11 11 12 12 10 20 20 13 14 14 8 22 22 7 15 15 16 23 23 9 18 18 19 24 24 17 25 25 17 26 26 16 27 27 21 28 28 21 29 29 3 8 8 19 30 30 108.7733 122.9163 118.3653 118.7169 122.5853 120.6099 116.4627 118.5859 118.3253 122.6945 123.2597 119.7458 116.9912 130.306 114.5612 115.1324 121.0217 116.4025 122.5423 121.5288 118.4339 120.0372 119.6367 117.5823 122.7481 121.3108 118.3529 120.3168 119.3748 118.708 121.9154 120.5624 119.3323 120.1053 119.5284 119.9249 120.5457 119.0042 120.0386 120.9549 120.0653 119.7106 120.221 121.3421 110.9709 127.6647 119.8778 119.5212 120.6009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 31 4 4 5 5 11 11 12 12 10 10 12 12 10 10 11 11 10 10 20 20 9 9 20 20 9 9 10 10 8 8 14 14 8 8 13 13 6 6 7 7 7 7 23 23 1 1 9 9 9 9 24 24 11 11 25 25 12 12 26 26 13 13 28 28 14 14 29 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 20 20 11 11 11 11 10 10 10 10 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 20 20 20 20 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 3 8 7 15 7 15 8 22 8 22 6 15 6 15 16 23 16 23 13 14 13 14 7 22 7 22 2 3 2 3 1 18 1 18 19 24 19 24 17 25 17 25 17 26 17 26 21 28 21 28 21 29 21 29 16 27 16 27 15 27 15 27 19 30 19 30 18 30 18 3.0425 -178.552 175.8684 -6.1876 -4.568 173.376 131.8377 -48.4005 -55.1189 124.6429 -8.6556 173.529 178.0311 0.2157 -173.5179 6.3602 -0.0636 179.8144 -130.0895 49.2259 56.9217 -123.763 -178.1982 2.0411 -5.5336 174.7058 25.2156 -156.5048 -147.4672 30.8123 1.9428 179.8054 -177.3901 0.4725 -179.6997 1.9027 -0.3422 -178.7398 -178.2295 1.2883 -0.3196 179.1982 0.0188 -179.8775 -179.8573 0.2464 177.7545 -1.6944 -0.1495 -179.5985 -0.1026 -179.4652 178.2638 -1.0987 0.2622 179.9194 -179.2394 0.4177 -0.118 -179.773 179.7775 0.1225 -0.3167 179.8161 179.127 -0.7402 0.4403 -179.6939 179.7996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 293.6177999999998 AuxInfo=1/0/N:16,19,21,17,12,14,18,15,10,7,9,8,13,11,20,1,6,2,3,4,5/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1/rA:31ClOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4s5;;;s8;s7s8;s6s7;s7;s1s9;s9;s11;s12;s15s16;s13;s14;s2s3s8;s18s19;s10;s12;s14;s15;s16;s17;s18;s19;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.070268 0.000000 3.120692 2.237473 0.000000 8.169223 6.353317 6.369112 0.000000 6.388413 4.973975 5.256405 2.158433 0.000000 6.982169 5.358109 5.313290 1.219819 1.223757 0.000000 5.180791 4.110195 3.189869 3.600866 2.803668 2.524532 0.000000 3.013693 2.359163 2.443833 5.157699 3.430080 3.971247 2.517986 0.000000 2.698673 2.833154 3.574447 6.012613 4.000556 4.858374 3.858939 1.475705 0.000000 4.175949 3.493287 3.096317 4.157029 2.555241 2.939748 1.471585 1.343638 2.458362 0.000000 6.473947 4.992478 4.381419 2.311526 2.323155 1.477950 1.412967 3.612676 4.828773 2.506636 0.000000 5.216546 4.448791 2.829445 4.731521 4.201667 3.791593 1.402872 3.197252 4.611583 2.499120 2.420500 0.000000 1.725445 3.150610 3.869867 7.400329 5.403761 6.234712 4.964972 2.512112 1.405088 3.640428 6.079326 5.447643 0.000000 3.996699 3.821058 4.831464 5.731022 3.599238 4.689746 4.422895 2.500736 1.405510 3.008416 5.074179 5.454952 2.411770 0.000000 7.554700 5.974348 5.096027 2.700506 3.568934 2.467315 2.450297 4.849724 6.156388 3.798429 1.406124 2.801847 7.348241 6.472903 0.000000 6.501437 5.522238 3.838400 4.926807 4.989754 4.266969 2.432038 4.538613 5.977380 3.781694 2.789809 1.396585 6.825307 6.765023 2.418069 0.000000 7.564865 6.203409 4.872374 4.093407 4.740313 3.753825 2.820290 5.222678 6.639176 4.291529 2.421814 2.427273 7.666618 7.202268 1.393331 1.400309 0.000000 2.695552 4.286318 5.238922 8.368419 6.276867 7.243604 6.230662 3.801416 2.449474 4.831490 7.266446 6.793645 1.394266 2.810894 8.586728 8.180803 8.986123 0.000000 4.499027 4.792821 5.981707 6.922354 4.794137 5.952075 5.799997 3.782691 2.430347 4.363934 6.439380 6.795452 2.773762 1.397344 7.843074 8.127473 8.588553 2.425265 0.000000 2.762684 1.370622 1.210873 5.870310 4.489774 4.773093 3.029769 1.492601 2.520195 2.487438 4.148323 3.215104 3.008018 3.711541 5.126184 4.397851 5.228863 4.361370 4.867006 0.000000 3.990909 4.989032 6.152899 8.151395 6.013067 7.114181 6.575912 4.290357 2.814682 5.115622 7.412796 7.372872 2.403965 2.427409 8.796654 8.752824 9.389475 1.398778 1.399045 5.131363 0.000000 4.738283 4.386694 4.154742 4.060540 2.245147 2.882625 2.165975 2.119228 2.672359 1.105372 2.832239 3.280137 3.901823 2.777938 4.166140 4.470398 4.827767 4.880186 4.024323 3.487983 4.920342 0.000000 4.444047 4.204698 2.266286 5.710373 4.890016 4.683648 2.164336 3.046262 4.363665 2.712461 3.417061 1.097937 4.942688 5.415357 3.899434 2.165249 3.420985 6.297193 6.672397 2.876565 7.048445 3.543309 0.000000 4.864770 4.165810 5.103472 4.760817 2.637731 3.799666 4.051122 2.713669 2.167170 2.796466 4.421623 5.267470 3.407643 1.094730 5.818525 6.474190 6.708655 3.905482 2.164471 4.001319 3.418688 2.408643 5.448533 0.000000 8.539257 6.786651 6.100611 2.363653 3.870563 2.653961 3.438219 5.735606 6.967411 4.672261 2.167066 3.898481 8.224263 7.124227 1.096730 3.418238 2.169701 9.413397 8.460651 6.057929 9.510494 4.912348 4.996002 6.352673 0.000000 6.825496 6.070692 4.144889 5.994715 6.063768 5.359467 3.417840 5.268796 6.692341 4.654494 3.882357 2.156926 7.385123 7.603107 3.407850 1.092563 2.163969 8.754129 8.937597 4.936487 9.448711 5.376006 2.485277 7.408432 4.321917 0.000000 8.556084 7.146701 5.763723 4.745893 5.693167 4.622482 3.910862 6.295137 7.721638 5.382079 3.411605 3.414851 8.730399 8.284902 2.155985 2.164320 1.090582 10.060435 9.672285 6.213566 10.478296 5.897421 4.319658 7.768236 2.498939 2.493733 0.000000 2.845031 4.900384 5.762051 9.416017 7.340569 8.276521 7.105111 4.673151 3.433880 5.753173 8.214956 7.529004 2.161838 3.900944 9.500039 8.904277 9.803271 1.090082 3.417451 5.023705 2.168807 5.856024 6.916134 4.995507 10.366641 9.384879 10.862058 0.000000 5.589230 5.680899 6.939820 7.031608 4.975889 6.188141 6.434554 4.654756 3.415523 5.054635 6.889374 7.543235 3.864043 2.155710 8.288328 8.828765 9.159017 3.412090 1.090310 5.799977 2.160503 4.562722 7.527061 2.485034 8.795300 9.699667 10.227481 4.317958 0.000000 4.853190 5.974994 7.200396 9.077116 6.941656 8.080516 7.646055 5.380281 3.904618 6.181083 8.451682 8.451124 3.393860 3.413908 9.843748 9.833049 10.462785 2.157981 2.161896 6.191791 1.089946 5.920397 8.111712 4.316530 10.530901 10.524138 11.552404 2.496608 2.489138 0.000000 3.427847 0.997750 2.358958 7.038089 5.836990 6.101147 4.748201 3.251760 3.769757 4.330719 5.617479 4.863369 3.878011 4.797190 6.443165 5.793384 6.521623 4.959065 5.701494 1.977824 5.774422 5.290349 4.551453 5.157857 7.256200 6.206220 7.382192 5.418995 6.598176 6.711410 0.000000 0.5066165 0.1960820 0.1529644 -14.22952 -10.04356 -9.97522 -9.96569 -9.95272 -9.93909 -9.93657 -9.93517 -9.93364 -9.93184 -9.93147 -9.92662 -9.92011 -9.91782 -9.91505 -9.91278 -9.19595 -7.02096 -7.00783 -7.00736 -1.18032 -1.03966 -1.00906 -0.95062 -0.84332 -0.83075 -0.78279 -0.76547 -0.75012 -0.72073 -0.68378 -0.67134 -0.65158 -0.62639 -0.58354 -0.57000 -0.55637 -0.54100 -0.52762 -0.51006 -0.50012 -0.48867 -0.46849 -0.46253 -0.44733 -0.44177 -0.43538 -0.42215 -0.41909 -0.41228 -0.40525 -0.39478 -0.39209 -0.38212 -0.36798 -0.35768 -0.35056 -0.34140 -0.33377 -0.32562 -0.32315 -0.30454 -0.29385 -0.28363 -0.28233 -0.27380 -0.26539 -0.26181 -0.26023 -0.24744 -0.23346 -0.22875 -0.21759 -0.13006 -0.08685 -0.05888 -0.05278 -0.04705 -0.04398 0.00982 0.02172 0.04232 0.06905 0.07833 0.09811 0.10760 0.11841 0.12046 0.12430 0.12861 0.13444 0.13806 0.14952 0.15803 0.16355 0.16997 0.18509 0.18985 0.20413 0.21149 0.21762 0.22436 0.23117 0.23448 0.23662 0.24886 0.25447 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7.611649 2.170767 3.917720 9.606260 9.009110 9.922637 1.093687 3.444360 5.255821 2.187607 5.690263 7.001573 5.012914 10.456651 9.490052 10.991264 0.000000 5.723360 5.537019 6.999396 7.077729 4.944395 6.209475 6.454069 4.695903 3.456083 5.083447 6.917996 7.603228 3.894262 2.172390 8.319268 8.892190 9.213466 3.440667 1.094816 5.780765 2.180185 4.528508 7.600832 2.506242 8.790421 9.768529 10.281730 4.354252 0.000000 4.949573 5.877848 7.513860 9.173745 6.952848 8.139541 7.691907 5.447884 3.953088 6.210102 8.512962 8.539131 3.421517 3.442110 9.914641 9.929254 10.555293 2.173388 2.184426 6.308908 1.095040 5.819588 8.214921 4.351209 10.570838 10.625358 11.647578 2.515994 2.521688 0.000000 3.832606 0.995432 2.377772 7.589168 5.898195 6.435705 4.986700 3.249586 3.740169 4.403435 6.007668 5.146629 3.981748 4.689585 6.968042 6.229327 7.065973 5.036696 5.616993 1.961971 5.764871 5.285048 4.720577 4.977915 7.813287 6.633881 7.986092 5.557921 6.471447 6.700148 0.000000 0.4791944 0.1847680 0.1475572 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= 232 232 232 232 232 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 58440 LenC2= 9809 LenP2D= 31528. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.53D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 231 231 231 231 231 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1391.42207757531 -1390.85279782521 0.569279750101 -1389.15564214856 1.697155676652 -1391.68992816340 -2.534286014847 -1391.83407115622 -0.144142992823 -1391.78742942411 0.046641732119 -1391.88080285164 -0.093373427533 -1391.93004967309 -0.049246821448 -1391.93032532137 -0.000275648288 -1391.93071061582 -0.000385294442 -1391.93073313222 -0.000022516399 -1391.93076080354 -0.000027671327 -1391.93076304014 -0.000002236594 -1391.93076152509 0.000001515048 -1391.93076379007 -0.000002264977 -1391.93076518614 -0.000001396078 -1391.93076523490 -0.000000048757 -1391.93076523639 -0.000000001485 -1391.93076523650 -0.000000000114 -1391.93076523651 -0.000000000014 -1391.93076523652 -0.000000000009 -1391.93076524 21 1.387756325539e+03 -6.748600898384e+03 2.229827769339e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191400 IEndB= 191400 NGot= 402653184 MDV= 402535307 LenX= 402535307 LenY= 402478222 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -4.59613514e-02 7.14925348e-01 1.33849166e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 17 8 8 8 8 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 0.003613308 0.048398384 -0.001714042 0.014764692 -0.016619839 -0.023702156 -0.040528495 0.054789116 0.007798795 -0.068814766 -0.064173099 -0.017891120 0.091265005 -0.022335062 0.011379577 -0.021961493 0.067980627 0.003350347 0.010536623 -0.007426618 -0.000766884 0.015773186 0.010211589 -0.005477110 -0.007315577 -0.001301625 -0.000274454 -0.012116032 -0.011549620 0.020438358 -0.010541014 0.011153383 0.002233506 0.004669607 0.014306589 0.001554558 0.007229039 -0.027345879 0.003068747 -0.004905992 -0.007906135 0.002728052 -0.006777106 -0.014733374 -0.001491693 -0.003673902 0.011110577 0.001024685 -0.010225181 0.002549950 -0.001062458 0.006583099 0.003488838 -0.000300408 0.000789425 -0.011744454 0.002563105 0.017017938 -0.037140226 -0.005624458 0.010149096 -0.003456990 0.001771870 0.004493783 0.005191244 -0.006354287 -0.003023636 -0.004743954 0.000909913 -0.000833401 0.000868163 -0.000842412 0.002489347 0.000799642 0.000276585 -0.000310055 0.001603666 0.000289495 -0.002775149 0.000015722 -0.000296326 0.001584031 0.002290981 -0.000043519 0.000693546 -0.003179925 0.000296575 0.003487109 -0.000785625 0.000390569 -0.001337037 -0.000316046 0.005766591 0.091265005 0.019887545 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1391.96202538181 -1391.96205200874 -0.000026626936 -1391.96205095840 0.000001050344 -1391.96205209763 -0.000001139227 -1391.96205223261 -0.000000134984 -1391.96205235064 -0.000000118031 -1391.96205235348 -0.000000002837 -1391.96205235357 -0.000000000090 -1391.96205235366 -0.000000000093 -1391.96205235 9 1.386328989996e+03 -6.665050878699e+03 2.189025042441e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191400 IEndB= 191400 NGot= 402653184 MDV= 402535307 LenX= 402535307 LenY= 402478222 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. Fock matrices will be formed incrementally for 20 cycles. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.708868 -18.813939 -18.809783 -18.808177 -18.772096 -14.219968 -10.047638 -9.986808 -9.974671 -9.963967 -9.950369 -9.947922 -9.943119 -9.941777 -9.940141 -9.939787 -9.936140 -9.926137 -9.924305 -9.921154 -9.919387 -9.187892 -7.013470 -6.999987 -6.999724 -1.117710 -1.022082 -0.961213 -0.940610 -0.828647 -0.820054 -0.770755 -0.760805 -0.748326 -0.721308 -0.682970 -0.672511 -0.653356 -0.626162 -0.584762 -0.567681 -0.557750 -0.544415 -0.524975 -0.498973 -0.487099 -0.476627 -0.465743 -0.461900 -0.442721 -0.434969 -0.432504 -0.422758 -0.418981 -0.411206 -0.407038 -0.390153 -0.388489 -0.385289 -0.359078 -0.356264 -0.353265 -0.344177 -0.339284 -0.327251 -0.324878 -0.296543 -0.291328 -0.278074 -0.277260 -0.274733 -0.265379 -0.263502 -0.261414 -0.245460 -0.234240 -0.230172 -0.222642 -0.147239 -0.104058 -0.063891 -0.058640 -0.053216 -0.050358 -0.020332 0.007473 0.040446 0.047090 0.067537 0.083618 0.092853 0.109149 0.112174 0.117514 0.124189 0.128210 0.133910 0.140155 0.142663 0.154375 0.159315 0.170263 0.181771 0.183655 0.197122 0.207397 0.209181 0.215906 0.226128 0.227648 0.236513 0.242974 0.245024 0.260202 0.262886 0.271804 0.292528 0.294907 0.309183 0.311546 0.320271 0.323847 0.328413 0.334640 0.337000 0.346801 0.352116 0.352423 0.361491 0.366885 0.371436 0.372726 0.377254 0.381370 0.389218 0.390888 0.396424 0.407129 0.419001 0.424056 0.432578 0.437765 0.438286 0.445580 0.462466 0.474038 0.477982 0.481865 0.496218 0.512236 0.514694 0.528642 0.537557 0.551808 0.553731 0.571557 0.580837 0.587058 0.597791 0.602147 0.611846 0.613788 0.617982 0.631035 0.645533 0.671958 0.680111 0.690877 0.698199 0.706966 0.709459 0.728281 0.743558 0.754239 0.788359 0.800324 0.808137 0.813829 0.831884 0.841006 0.874685 0.883313 0.891709 0.913055 0.927515 0.931610 0.955660 0.965108 0.976819 0.984358 1.013962 1.016914 1.034594 1.050713 1.062488 1.102167 1.115046 1.137389 1.151954 1.174433 1.196036 1.220047 1.248039 1.285429 1.308122 1.367157 1.423268 1.455750 1.479143 1.582851 1.599204 1.733074 1.768542 5.887424 5.909386 5.944398 8.850904 22.233001 22.369360 22.462164 22.516506 22.527741 22.548900 22.560009 22.585422 22.634993 22.648676 22.663869 22.669114 22.726240 22.747043 22.770940 31.337074 41.451439 41.454138 41.544383 41.554907 217.758621 137.016840 29.115852 29.116340 29.116731 29.116798 22.046905 15.956476 15.953642 15.955088 15.954224 15.953766 15.953846 15.953730 15.953692 15.955276 15.955566 15.954101 15.954580 15.956056 15.954243 15.955668 21.398163 20.479353 20.497373 20.497332 2.493237 2.504201 2.817871 2.851032 1.595328 1.820558 2.156579 1.785460 1.824928 1.644171 1.736327 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2.104276 1.815991 1.923505 2.068828 2.729960 2.284150 2.776677 2.145228 2.274121 2.514485 2.337583 2.785316 2.900694 2.223302 2.459293 2.546212 2.269965 2.265922 2.764651 2.682005 2.701146 2.646499 2.617407 2.506686 2.748559 2.506300 2.765586 2.644777 2.578496 2.540934 2.603468 2.818117 2.785473 2.716724 2.808578 2.628662 2.933800 2.897279 2.836635 2.778252 2.868234 2.966154 2.893196 2.960833 2.795106 3.120612 3.144691 2.985423 2.863691 2.618891 2.748480 2.862338 3.137221 2.902418 2.833017 3.227449 2.774954 3.053646 3.646737 3.201574 2.941844 3.052901 4.865757 4.754007 5.249388 5.354157 16.516442 16.580269 16.511645 34.885982 57.410587 57.406270 57.405495 57.409152 57.398026 57.403407 57.404692 57.401952 57.397426 57.401036 57.396133 57.400113 57.398450 57.381216 57.382072 80.066751 105.850655 105.854217 105.840802 105.837854 561.980683 1.386328989995D+03 PT7212.300S 2018-04-13T02:02:07.000+02:00 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 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6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 0.74383 1.22402 0.97479 1.00987 1.08785 0.93499 1.80278 1.78232 1.80238 0.22721 0.22894 0.22766 0.92450 0.66258 0.91489 0.95416 0.58534 0.97179 1.13238 0.85934 0.95538 0.89504 1.18811 1.21042 1.04276 0.41648 0.43972 0.26728 1.13253 0.85915 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0.74166 0.11866 0.10137 0.21723 1.17443 0.81409 0.75968 0.53988 0.91950 0.94745 0.73059 -0.00495 0.12937 0.23217 1.17441 0.81413 0.75634 0.54378 0.94898 0.90959 0.74765 0.12354 -0.04432 0.23495 1.17438 0.81407 0.75402 0.51882 0.90990 0.93003 0.77756 0.07502 0.05257 0.22604 1.17440 0.81414 0.75471 0.52477 0.90417 0.94264 0.76179 -0.01806 0.14515 0.23253 1.17464 0.81377 0.80163 0.28984 0.78225 0.81284 0.84094 0.10850 0.15659 0.13602 1.17442 0.81416 0.75695 0.53535 0.93481 0.90670 0.75921 0.12483 -0.01721 0.23553 0.50993 0.21727 0.51061 0.20217 0.51194 0.20144 0.50612 0.20683 0.51391 0.24202 0.51372 0.24188 0.51142 0.23239 0.51460 0.24857 0.51468 0.24851 0.47274 0.14569 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl O O O O 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 -0.059920 -0.406899 -0.238171 -0.200876 -0.207462 0.021939 0.302011 0.183635 0.446022 -0.324155 0.173359 -0.294801 -0.313967 -0.379761 -0.372808 -0.242216 -0.209043 -0.232407 -0.236250 0.082977 -0.224746 0.272791 0.287213 0.286617 0.287055 0.244075 0.244395 0.256191 0.236822 0.236811 0.381569 0.00000 -7.78244496e-02 7.31146573e-01 2.98438399e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1978 1.8584 0.7586 2.0170 -102.4292 -135.0503 -124.1873 -14.2388 -1.5065 -1.1938 18.1264 -14.4947 -3.6317 -14.2388 -1.5065 -1.1938 -82.8296 -44.6559 -37.1609 2.7832 -6.0353 24.4838 -16.7552 -16.5781 -0.0879 -20.1103 -5525.1077 -2331.8121 -495.3101 -491.8464 164.7214 -472.1064 172.5274 32.5821 82.4574 -1445.4687 -1261.7159 -455.1556 53.7425 6.5378 -33.0690 0 -1391.9620524 9.052E-9 1.315E-5 13.4765279,-10.7764371,-2.7000908,-10.5861628,-1.1200504,-0.8875268 C01 [X(C15H10Cl1N1O4)] -0.0778244 0.7311466 0.2984384 @ -0.000007726 0.000037270 -0.000006005 0.000009025 -0.000002941 -0.000006927 -0.000010693 0.000010545 0.000009890 0.000012643 -0.000001249 0.000000183 -0.000032581 -0.000005904 0.000006789 0.000003795 0.000007277 -0.000003745 -0.000021046 0.000030768 0.000002416 0.000019944 0.000012150 0.000009085 -0.000000419 -0.000018897 0.000002391 0.000003421 0.000013894 -0.000003952 0.000014139 -0.000056938 0.000000370 0.000016885 0.000002645 -0.000000389 0.000011543 -0.000035305 -0.000000174 -0.000015516 0.000004773 -0.000004739 -0.000009115 0.000040364 0.000009421 0.000005985 0.000026893 0.000000889 -0.000011745 -0.000012934 -0.000003098 -0.000004825 0.000005732 -0.000003350 0.000008210 -0.000016307 0.000004453 -0.000005930 -0.000009006 -0.000014234 0.000005444 -0.000018311 0.000003080 -0.000003258 0.000000165 -0.000000504 0.000005231 -0.000000488 -0.000005009 -0.000002212 -0.000003660 0.000002736 -0.000001468 0.000008963 0.000000413 0.000001636 0.000006712 -0.000002054 -0.000000544 0.000009595 0.000004748 0.000003339 -0.000006786 -0.000000284 -0.000002638 -0.000008299 -0.000000061 0.000000780 -0.000011266 0.000000055 0.000007696 -0.000009455 -0.000002392 293.6177999999998 AuxInfo=1/0/N:16,19,21,17,12,14,18,15,10,7,9,8,13,11,20,1,6,2,3,4,5/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1/rA:31ClOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4s5;;;s8;s7s8;s6s7;s7;s1s9;s9;s11;s12;s15s16;s13;s14;s2s3s8;s18s19;s10;s12;s14;s15;s16;s17;s18;s19;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000289871 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C15H10ClNO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 293.6177999999998 0 1 AuxInfo=1/0/N:16,19,21,17,12,14,18,15,10,7,9,8,13,11,20,1,6,2,3,4,5/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1/rA:31ClOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4s5;;;s8;s7s8;s6s7;s7;s1s9;s9;s11;s12;s15s16;s13;s14;s2s3s8;s18s19;s10;s12;s14;s15;s16;s17;s18;s19;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24398.inp" -scrdir="/scratch/" chk=000289871-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000289871 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 16 16 16 16 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 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 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 3 0 0 0 0 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 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| 0.000100 0.000032 0.049484 0.015167 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.421500e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1697.7347623208 238 556 238 78 78 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 293.6177999999998 AuxInfo=1/0/N:16,19,21,17,12,14,18,15,10,7,9,8,13,11,20,1,6,2,3,4,5/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1/rA:31ClOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4s5;;;s8;s7s8;s6s7;s7;s1s9;s9;s11;s12;s15s16;s13;s14;s2s3s8;s18s19;s10;s12;s14;s15;s16;s17;s18;s19;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.340928 0.000000 3.866940 2.316283 0.000000 8.499825 6.970986 6.338102 0.000000 6.564125 5.126608 5.031345 2.273097 0.000000 7.211160 5.776483 5.168806 1.290526 1.297041 0.000000 5.316986 4.414764 3.121525 3.686974 2.846319 2.535830 0.000000 3.160327 2.386874 2.471092 5.405153 3.501852 4.118757 2.592417 0.000000 2.814336 2.766124 3.734971 6.214849 4.052957 4.976197 3.906532 1.495083 0.000000 4.247027 3.618901 3.062346 4.280693 2.626093 2.998826 1.482739 1.373683 2.467314 0.000000 6.678205 5.454003 4.291710 2.384312 2.394102 1.483403 1.429683 3.754967 4.932771 2.554567 0.000000 5.345865 4.774770 2.877276 4.808246 4.260402 3.803508 1.421823 3.272553 4.677208 2.523298 2.424298 0.000000 1.830245 3.153163 4.288527 7.599065 5.456940 6.350052 5.023091 2.562202 1.416543 3.643998 6.186364 5.532317 0.000000 4.119905 3.700623 4.867128 5.879648 3.618002 4.774500 4.458090 2.524080 1.422918 3.033966 5.149616 5.517309 2.420927 0.000000 7.790620 6.548108 5.058527 2.731494 3.638991 2.462773 2.493635 5.016337 6.281810 3.856708 1.413984 2.825042 7.483219 6.561258 0.000000 6.667998 5.982693 3.912455 4.990590 5.062562 4.278840 2.470839 4.652733 6.072112 3.822403 2.797172 1.409691 6.939905 6.845949 2.437506 0.000000 7.785610 6.776691 4.901883 4.137413 4.820691 3.762594 2.872826 5.380788 6.764313 4.350864 2.434512 2.453368 7.807726 7.298635 1.406069 1.415243 0.000000 2.776568 4.248692 5.660279 8.526353 6.311614 7.334342 6.281819 3.860046 2.477478 4.840969 7.352419 6.879818 1.405930 2.824185 8.694838 8.288190 9.107393 0.000000 4.628586 4.670531 6.113640 7.017943 4.788744 6.004162 5.832789 3.829275 2.469962 4.390748 6.492988 6.866320 2.799480 1.410612 7.905954 8.208456 8.670066 2.446723 0.000000 3.216006 1.400422 1.255154 6.131168 4.451974 4.893112 3.145393 1.495593 2.567872 2.518589 4.322118 3.391610 3.213087 3.679604 5.370168 4.639542 5.501865 4.547656 4.889101 0.000000 4.099535 4.898039 6.447638 8.267789 6.027539 7.182256 6.622350 4.352849 2.858073 5.140499 7.481499 7.459247 2.429610 2.446284 8.878834 8.851616 9.490481 1.413792 1.413183 5.242878 0.000000 4.650921 4.412331 4.135770 4.130418 2.382547 2.932612 2.180663 2.090829 2.575301 1.097337 2.861564 3.312520 3.755010 2.733619 4.197197 4.505956 4.867589 4.734223 3.957964 3.474331 4.813436 0.000000 4.526569 4.400624 2.426115 5.785064 4.935992 4.691875 2.165329 3.072391 4.406048 2.717562 3.414918 1.090884 5.013120 5.469219 3.915912 2.171818 3.440374 6.384443 6.750699 3.019133 7.144399 3.565986 0.000000 4.982368 4.018233 4.962328 4.910418 2.650211 3.884581 4.071454 2.705880 2.169121 2.826499 4.488539 5.308531 3.412218 1.095420 5.893883 6.534153 6.787140 3.919383 2.179394 3.867787 3.440814 2.455145 5.476091 0.000000 8.781417 7.387918 6.034746 2.343223 3.913982 2.624889 3.466156 5.896106 7.082897 4.715284 2.162855 3.917198 8.349044 7.193384 1.092777 3.442443 2.189933 9.503769 8.494807 6.291366 9.565912 4.921509 5.008071 6.411144 0.000000 6.965735 6.504243 4.274528 6.059497 6.136295 5.373553 3.453495 5.364431 6.777010 4.688118 3.891928 2.167460 7.493614 7.680263 3.431167 1.094799 2.180787 8.861143 9.021186 5.177606 9.550548 5.408362 2.492083 7.463098 4.355128 0.000000 8.789714 7.765659 5.812368 4.777381 5.775870 4.632104 3.967209 6.461834 7.855563 5.444854 3.428497 3.446230 8.882785 8.386766 2.170258 2.185157 1.094391 10.190466 9.756807 6.507852 10.583908 5.938044 4.346064 7.851640 2.529834 2.520585 0.000000 2.881380 4.895287 6.277148 9.572872 7.376680 8.364925 7.152897 4.732098 3.459548 5.754115 8.297244 7.611649 2.170767 3.917719 9.606260 9.009110 9.922637 1.093686 3.444359 5.255820 2.187606 5.690262 7.001573 5.012914 10.456650 9.490052 10.991264 0.000000 5.723361 5.537019 6.999396 7.077729 4.944395 6.209476 6.454069 4.695903 3.456083 5.083447 6.917996 7.603228 3.894262 2.172390 8.319268 8.892190 9.213466 3.440667 1.094816 5.780766 2.180185 4.528508 7.600832 2.506242 8.790421 9.768529 10.281730 4.354251 0.000000 4.949573 5.877847 7.513859 9.173746 6.952848 8.139541 7.691906 5.447884 3.953088 6.210102 8.512962 8.539131 3.421516 3.442110 9.914641 9.929254 10.555293 2.173387 2.184426 6.308907 1.095039 5.819588 8.214921 4.351209 10.570837 10.625358 11.647578 2.515994 2.521688 0.000000 3.832606 0.995433 2.377772 7.589168 5.898195 6.435706 4.986700 3.249586 3.740169 4.403435 6.007668 5.146629 3.981748 4.689585 6.968043 6.229327 7.065973 5.036697 5.616993 1.961971 5.764871 5.285048 4.720577 4.977915 7.813286 6.633881 7.986092 5.557921 6.471448 6.700148 0.000000 C15H10ClNO4 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 0 293.6177999999998 AuxInfo=1/0/N:16,19,21,17,12,14,18,15,10,7,9,8,13,11,20,1,6,2,3,4,5/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1/rA:31ClOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4s5;;;s8;s7s8;s6s7;s7;s1s9;s9;s11;s12;s15s16;s13;s14;s2s3s8;s18s19;s10;s12;s14;s15;s16;s17;s18;s19;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4791944 0.1847680 0.1475572 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 58440 LenC2= 9809 LenP2D= 31528. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.53D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 231 231 232 232 232 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1391.45909109554 -1390.80747230327 0.651618792268 -1389.37792242307 1.429549880200 -1391.68830307017 -2.310380647098 -1391.82611946490 -0.137816394730 -1391.79705144793 0.029068016971 -1391.88574289359 -0.088691445662 -1391.96129925383 -0.075556360242 -1391.96100076893 0.000298484905 -1391.96196122867 -0.000960459739 -1391.96200882419 -0.000047595523 -1391.96202044021 -0.000011616021 -1391.96201746774 0.000002972471 -1391.96201918392 -0.000001716176 -1391.96201657334 0.000002610575 -1391.96202515739 -0.000008584048 -1391.96202537214 -0.000000214752 -1391.96202537547 -0.000000003332 -1391.96202537588 -0.000000000408 -1391.96202537598 -0.000000000103 -1391.96202537598 0.000000000002 -1391.96202538 21 1.386329157439e+03 -6.665051150680e+03 2.189025205545e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 191788 IEndB= 191788 NGot= 402653184 MDV= 402534919 LenX= 402534919 LenY= 402477834 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652632 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 96 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.30D-14 1.04D-09 XBig12= 8.53D+02 1.20D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.30D-14 1.04D-09 XBig12= 8.74D+02 1.13D+01. 93 vectors produced by pass 2 Test12= 1.30D-14 1.04D-09 XBig12= 1.77D+00 1.61D-01. 93 vectors produced by pass 3 Test12= 1.30D-14 1.04D-09 XBig12= 2.13D-03 5.33D-03. 83 vectors produced by pass 4 Test12= 1.30D-14 1.04D-09 XBig12= 6.62D-07 5.52D-05. 21 vectors produced by pass 5 Test12= 1.30D-14 1.04D-09 XBig12= 6.83D-11 6.55D-07. 3 vectors produced by pass 6 Test12= 1.30D-14 1.04D-09 XBig12= 1.29D-14 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 479 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 298.413 15.001 223.656 5.429 11.248 99.202 596.268 6.894 506.835 17.833 40.666 166.317 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3456.200S 2018-04-13T02:16:58.000+02:00 -100.70886 -18.81394 -18.80978 -18.80818 -18.77209 -14.21997 -10.04764 -9.98680 -9.97467 -9.96397 -9.95037 -9.94792 -9.94312 -9.94178 -9.94014 -9.93979 -9.93614 -9.92614 -9.92430 -9.92115 -9.91938 -9.18789 -7.01346 -6.99998 -6.99972 -1.11771 -1.02208 -0.96121 -0.94061 -0.82864 -0.82005 -0.77076 -0.76080 -0.74832 -0.72131 -0.68297 -0.67251 -0.65335 -0.62616 -0.58476 -0.56768 -0.55775 -0.54441 -0.52497 -0.49897 -0.48710 -0.47663 -0.46574 -0.46190 -0.44272 -0.43497 -0.43250 -0.42276 -0.41898 -0.41121 -0.40704 -0.39015 -0.38849 -0.38529 -0.35908 -0.35626 -0.35326 -0.34418 -0.33928 -0.32725 -0.32488 -0.29654 -0.29133 -0.27807 -0.27726 -0.27473 -0.26538 -0.26350 -0.26141 -0.24546 -0.23424 -0.23017 -0.22264 -0.14724 -0.10406 -0.06389 -0.05864 -0.05321 -0.05036 -0.02033 0.00747 0.04044 0.04709 0.06754 0.08362 0.09286 0.10915 0.11217 0.11752 0.12419 0.12821 0.13391 0.14015 0.14266 0.15438 0.15930 0.17025 0.18177 0.18364 0.19712 0.20740 0.20915 0.21590 0.22612 0.22767 0.23653 0.24297 0.24501 0.26022 0.26288 0.27180 0.29245 0.29491 0.30915 0.31155 0.32026 0.32384 0.32842 0.33466 0.33700 0.34680 0.35212 0.35243 0.36150 0.36687 0.37143 0.37274 0.37724 0.38139 0.38922 0.39088 0.39644 0.40713 0.41900 0.42408 0.43259 0.43772 0.43830 0.44559 0.46245 0.47404 0.47797 0.48184 0.49623 0.51225 0.51468 0.52866 0.53754 0.55180 0.55370 0.57154 0.58083 0.58705 0.59778 0.60213 0.61184 0.61375 0.61796 0.63103 0.64553 0.67195 0.68010 0.69089 0.69821 0.70695 0.70947 0.72826 0.74354 0.75424 0.78836 0.80029 0.80813 0.81381 0.83189 0.84101 0.87468 0.88331 0.89172 0.91305 0.92752 0.93159 0.95564 0.96510 0.97683 0.98435 1.01394 1.01693 1.03460 1.05070 1.06251 1.10217 1.11504 1.13740 1.15198 1.17434 1.19605 1.22000 1.24804 1.28543 1.30812 1.36717 1.42327 1.45574 1.47916 1.58284 1.59921 1.73307 1.76853 5.88742 5.90939 5.94437 8.85091 22.23300 22.36936 22.46216 22.51651 22.52774 22.54890 22.56001 22.58542 22.63499 22.64868 22.66387 22.66911 22.72624 22.74704 22.77094 31.33707 41.45144 41.45414 41.54439 41.55491 217.75863 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl O O O O 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 -0.059894 -0.406909 -0.238136 -0.200877 -0.207461 0.021923 0.302175 0.183742 0.445992 -0.324258 0.173300 -0.294908 -0.314027 -0.379683 -0.372772 -0.242217 -0.209008 -0.232410 -0.236221 0.082999 -0.224805 0.272768 0.287219 0.286559 0.287044 0.244078 0.244379 0.256195 0.236798 0.236831 0.381583 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 O O O O N C C C C C C C C C C C C C C C -0.059894 -0.025325 -0.238136 -0.200877 -0.207461 0.021923 0.302175 0.183742 0.445992 -0.051490 0.173300 -0.007689 -0.314027 -0.093124 -0.085727 0.001860 0.035371 0.023785 0.000577 0.082999 0.012027 0.00000 2.46924463e-02 -6.66078742e-01 -4.30465095e-01 2.98413424e+02 1.50010261e+01 2.23655985e+02 5.42947455e+00 1.12479492e+01 9.92021486e+01 -7.5804 -3.1008 -0.0013 0.0006 0.0016 3.4629 20.0195 28.0224 46.4881 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.0013 27.9894 46.4854 55.8149 65.2883 78.9460 95.0006 122.7522 153.8439 159.8090 180.6612 226.9904 250.2904 286.6755 314.8562 331.0644 376.6638 392.6772 415.6150 430.0595 448.9747 465.7131 489.5376 503.6541 545.8612 564.9277 590.1209 614.1962 638.4944 652.5267 665.8202 686.4694 713.3283 724.9729 746.5830 759.3168 766.9245 780.6132 784.5499 839.4689 867.1903 880.8510 897.4107 955.4554 964.3154 976.1482 990.9024 1001.0639 1021.0952 1037.5667 1045.6538 1054.6822 1064.8757 1124.8903 1137.4398 1173.4117 1174.4385 1200.9910 1208.5801 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