Gaussian 09 GINC-KIMIK2024 CBGUSER 000238981 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 289.71689999999984 0 1 AuxInfo=1/0/N:8,9,16,17,14,13,10,7,15,11,12,18,1,6,4,5,2,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:32ClSSO1O1NCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s2;s6;s3s4s10;s11;s11;s1s13;s14;s15s16;s3s5s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s13;s14;s6;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18790.inp" -scrdir="/scratch/" chk=000238981.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 000238981 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 35 32 32 16 16 14 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 1 34.9688527 31.9720718 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 13 13 14 14 15 16 16 17 15 7 10 12 18 12 18 11 18 30 8 9 19 20 21 22 23 24 25 12 26 27 13 14 15 28 16 29 17 17 31 32 1.7276 1.8454 1.8121 1.817 1.8337 1.1968 1.1998 1.4359 1.3815 1.0425 1.5151 1.5182 1.117 1.0999 1.0968 1.099 1.0997 1.0996 1.099 1.4841 1.1168 1.1095 1.4108 1.4053 1.3925 1.0898 1.3968 1.0947 1.3967 1.3982 1.0917 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 7 12 11 11 18 2 2 2 8 8 9 7 7 7 20 20 21 7 7 7 23 23 24 2 2 2 12 12 26 6 6 13 3 3 4 11 11 15 11 11 16 1 1 13 14 14 17 15 15 16 3 3 5 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 10 18 18 30 30 8 9 19 9 19 19 20 21 22 21 22 22 23 24 25 24 25 25 12 26 27 26 27 27 13 14 14 4 10 10 15 28 28 16 29 29 13 17 17 17 31 31 16 32 32 5 6 6 104.1062 111.7337 124.3045 115.686 120.0093 109.7369 103.515 108.9135 113.3893 110.5177 110.4821 110.944 112.5227 112.4588 106.585 106.6179 107.3446 110.6817 112.3715 112.8213 106.6649 106.5625 107.3692 106.0544 107.3406 112.147 110.5913 115.0418 105.4843 116.7214 122.63 120.6486 121.4702 110.0747 128.4502 117.9382 121.5269 120.5349 119.4668 120.7355 119.7977 118.5422 118.7991 122.6587 120.9911 119.388 119.6209 118.2966 120.7848 120.9186 114.1882 116.22 129.5918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 7 7 7 18 18 12 12 18 18 30 30 11 11 30 30 2 2 2 9 9 9 19 19 19 2 2 2 8 8 8 19 19 19 2 2 26 26 27 27 6 6 14 14 6 6 13 13 11 11 28 28 11 11 29 29 1 1 13 13 14 14 31 31 2 2 2 2 2 2 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 7 7 7 10 10 10 12 12 18 18 11 11 11 11 18 18 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 8 9 19 12 26 27 4 10 5 6 13 14 13 14 3 5 3 5 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 3 4 3 4 3 4 15 28 15 28 16 29 16 29 1 17 1 17 17 31 17 31 16 32 16 32 15 32 15 32 69.6694 -168.9984 -51.4321 89.9139 -151.8403 -36.4328 -3.5751 177.1622 -179.0553 0.9734 179.5444 -0.4935 -0.3265 179.6356 -179.9331 0.1009 -0.0674 179.9666 174.7046 -65.9824 55.3926 59.5101 178.8231 -59.8019 -65.1654 54.1476 175.5226 179.0789 59.945 -61.6182 -62.0807 178.7854 57.2222 62.614 -56.5198 -178.083 -105.4245 75.3784 138.5079 -40.6892 19.1468 -160.0503 179.946 -0.0789 -0.0169 179.9582 -179.9479 0.0401 0.0128 -179.9993 -179.9923 0.0101 0.0324 -179.9652 -0.0014 179.9912 -179.9895 0.0032 -179.9968 0.0056 0.0008 -179.9968 -0.0053 179.9923 -179.998 -0.0004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 192 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= 11026 NPrTT= 53718 LenC2= 8885 LenP2D= 26898. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.61D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00188 0.00397 0.00465 0.00562 0.00732 0.00869 0.01223 0.01589 0.01754 0.01766 0.02004 0.02066 0.02079 0.02111 0.02120 0.02125 0.02142 0.02162 0.03693 0.04107 0.04747 0.04936 0.05487 0.05556 0.05781 0.05793 0.06605 0.07365 0.07706 0.08009 0.11240 0.13113 0.14545 0.15399 0.15953 0.16000 0.16000 0.16002 0.16011 0.16022 0.16026 0.16068 0.16232 0.16304 0.17019 0.18477 0.19956 0.21912 0.22253 0.23112 0.23339 0.23759 0.23943 0.24429 0.24796 0.24999 0.25008 0.25370 0.26028 0.27929 0.30468 0.30770 0.31539 0.31901 0.32208 0.32744 0.33090 0.33713 0.33737 0.33784 0.33801 0.33981 0.34115 0.34620 0.34779 0.34932 0.34988 0.36075 0.41174 0.41639 0.42008 0.43840 0.45659 0.45917 0.46401 0.47623 0.51506 0.86552 0.96593 1.01505 RFO step: Lambda=-1.26156226D-07. 1 2 3 0.00194869 0.00000215 0.00000000 0.00000141 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 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 3.44668 3.63615 3.59560 3.51326 3.69961 2.38482 2.35326 2.69901 2.58117 1.97526 2.90386 2.90941 2.08896 2.09233 2.08832 2.08674 2.08952 2.08513 2.08954 2.85570 2.08132 2.08077 2.68591 2.68212 2.65209 2.06896 2.66674 2.06236 2.66120 2.67111 2.06925 2.06544 1.77184 1.87000 2.20494 2.04644 2.03180 1.94299 1.84649 1.84215 1.97129 1.93647 1.91813 1.91588 1.96078 1.93355 1.87270 1.89167 1.88697 1.90979 1.94618 1.94168 1.89071 1.88056 1.89305 1.91241 1.84520 1.90275 1.91128 1.96413 1.92426 2.02817 2.15570 2.09931 2.15853 1.96939 2.15509 2.07200 2.10763 2.10356 2.07836 2.09674 2.10808 2.06798 2.07789 2.13732 2.12300 2.08081 2.07937 2.05637 2.10815 2.11866 2.02310 1.98493 2.27516 1.25905 -2.87648 -0.84351 1.55300 -2.67204 -0.60354 -0.08249 3.03949 -3.10581 0.03827 3.13566 -0.00649 -0.00419 3.13684 -3.13841 0.00612 0.00146 -3.13720 -3.11818 -1.03601 1.07647 1.09058 -3.11045 -0.99796 -1.07210 1.01006 3.12255 3.13991 1.04856 -1.06733 -1.01366 -3.10502 1.06228 1.15906 -0.93230 -3.04818 -1.61240 1.50962 2.65431 -0.50685 0.50760 -2.65356 3.14029 -0.00243 -0.00076 3.13970 -3.14080 0.00057 0.00021 3.14158 -3.14071 0.00077 0.00200 -3.13970 0.00038 -3.14147 -3.14099 0.00034 3.14128 -0.00041 -0.00020 3.14129 -0.00039 3.14131 3.14146 -0.00003 0.00006 0.00006 0.00005 0.00000 -0.00004 -0.00013 -0.00012 0.00001 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0.00001 0.00002 0.00000 0.00000 -0.00027 0.00000 -0.00027 -0.00055 -0.00064 -0.00050 -0.00028 -0.00036 -0.00023 -0.00030 -0.00039 -0.00025 -0.00073 -0.00067 -0.00072 -0.00077 -0.00070 -0.00076 -0.00078 -0.00071 -0.00076 0.00052 0.00050 0.00060 0.00058 0.00072 0.00070 -0.00002 -0.00001 -0.00001 0.00000 0.00004 0.00005 0.00002 0.00004 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00003 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00024 0.00029 0.00020 -0.00002 -0.00008 -0.00011 -0.00006 0.00004 0.00002 0.00008 -0.00008 -0.00006 -0.00004 0.00003 0.00000 0.00003 0.00003 0.00001 0.00001 -0.00020 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00005 0.00000 -0.00001 -0.00004 -0.00007 0.00001 -0.00001 0.00000 -0.00012 -0.00007 -0.00009 0.00001 0.00010 0.00016 0.00010 0.00009 -0.00007 -0.00006 -0.00007 0.00001 0.00006 0.00007 0.00001 -0.00007 -0.00006 -0.00001 -0.00010 -0.00011 -0.00013 0.00023 0.00011 -0.00002 0.00000 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0.00000 0.00004 0.00002 -0.00001 0.00002 -0.00005 -0.00003 3.44693 3.63647 3.59581 3.51330 3.69947 2.38467 2.35316 2.69904 2.58125 1.97535 2.90375 2.90937 2.08887 2.09238 2.08834 2.08680 2.08956 2.08516 2.08955 2.85548 2.08130 2.08076 2.68589 2.68212 2.65212 2.06895 2.66677 2.06235 2.66118 2.67118 2.06925 2.06544 1.77213 1.86997 2.20498 2.04643 2.03178 1.94301 1.84617 1.84218 1.97122 1.93657 1.91836 1.91600 1.96096 1.93346 1.87252 1.89156 1.88705 1.90985 1.94631 1.94166 1.89055 1.88052 1.89307 1.91247 1.84493 1.90270 1.91155 1.96421 1.92415 2.02815 2.15566 2.09937 2.15848 1.96932 2.15521 2.07188 2.10769 2.10361 2.07839 2.09674 2.10805 2.06792 2.07782 2.13745 2.12295 2.08082 2.07941 2.05632 2.10817 2.11870 2.02300 1.98488 2.27530 1.25758 -2.87823 -0.84513 1.55220 -2.67264 -0.60445 -0.08204 3.04008 -3.10612 0.03764 3.13577 -0.00640 -0.00437 3.13665 -3.13857 0.00558 0.00157 -3.13745 -3.11836 -1.03623 1.07641 1.09083 -3.11023 -0.99759 -1.07217 1.00996 3.12260 3.13909 1.04781 -1.06818 -1.01472 -3.10600 1.06120 1.15826 -0.93302 -3.04901 -1.61267 1.50949 2.65418 -0.50685 0.50737 -2.65366 3.14025 -0.00245 -0.00079 3.13970 -3.14072 0.00072 0.00027 -3.14147 -3.14072 0.00074 0.00198 -3.13975 0.00033 -3.14147 -3.14112 0.00027 3.14130 -0.00041 -0.00015 3.14131 -0.00039 3.14133 3.14141 -0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000134 0.000024 0.007530 0.001949 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.377132e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 13 13 14 14 15 16 16 17 15 7 10 12 18 12 18 11 18 30 8 9 19 20 21 22 23 24 25 12 26 27 13 14 15 28 16 29 17 17 31 32 1.8239 1.9242 1.9027 1.8591 1.9578 1.262 1.2453 1.4283 1.3659 1.0453 1.5367 1.5396 1.1054 1.1072 1.1051 1.1043 1.1057 1.1034 1.1057 1.5112 1.1014 1.1011 1.4213 1.4193 1.4034 1.0948 1.4112 1.0914 1.4082 1.4135 1.095 1.093 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 7 12 11 11 18 2 2 2 8 8 9 7 7 7 20 20 21 7 7 7 23 23 24 2 2 2 12 12 26 6 6 13 3 3 4 11 11 15 11 11 16 1 1 13 14 14 17 15 15 16 3 3 5 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 10 18 18 30 30 8 9 19 9 19 19 20 21 22 21 22 22 23 24 25 24 25 25 12 26 27 26 27 27 13 14 14 4 10 10 15 28 28 16 29 29 13 17 17 17 31 31 16 32 32 5 6 6 101.5192 107.1434 126.334 117.2522 116.4137 111.325 105.7961 105.5475 112.9467 110.9515 109.9009 109.7717 112.3446 110.7842 107.2977 108.3847 108.1155 109.4229 111.5079 111.2502 108.3295 107.7484 108.464 109.5728 105.7222 109.0193 109.5082 112.5364 110.2519 116.2057 123.5126 120.2817 123.6746 112.8378 123.4775 118.7171 120.7581 120.5248 119.0814 120.1344 120.7841 118.4866 119.0541 122.4593 121.6391 119.2218 119.1391 117.8214 120.7883 121.3903 115.9148 113.7281 130.3569 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 7 7 7 18 18 12 12 18 18 30 30 11 11 30 30 2 2 2 9 9 9 19 19 19 2 2 2 8 8 8 19 19 19 2 2 26 26 27 27 6 6 14 14 6 6 13 13 11 11 28 28 11 11 29 29 1 1 13 13 14 14 31 2 2 2 2 2 2 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 7 7 7 10 10 10 12 12 18 18 11 11 11 11 18 18 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 8 9 19 12 26 27 4 10 5 6 13 14 13 14 3 5 3 5 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 3 4 3 4 3 4 15 28 15 28 16 29 16 29 1 17 1 17 17 31 17 31 16 32 16 32 15 32 15 72.1383 -164.81 -48.3293 88.9806 -153.0963 -34.5804 -4.7262 174.1502 -177.9499 2.1926 179.6603 -0.3719 -0.2402 179.7276 -179.8178 0.3504 0.0834 -179.7483 -178.6583 -59.3593 61.6774 62.4854 -178.2156 -57.1789 -61.4268 57.8722 178.9088 179.9038 60.0779 -61.1534 -58.0787 -177.9046 60.8642 66.4093 -53.4166 -174.6478 -92.3839 86.495 152.0806 -29.0405 29.0831 -152.038 179.9253 -0.1393 -0.0437 179.8918 -179.9546 0.0327 0.012 -180.0007 -179.9496 0.0439 0.1148 -179.8918 0.0216 -179.993 -179.9656 0.0198 179.9821 -0.0237 -0.0113 179.9829 -0.0221 179.9837 179.9925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 289.71689999999984 AuxInfo=1/0/N:8,9,16,17,14,13,10,7,15,11,12,18,1,6,4,5,2,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:32ClSSO1O1NCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s2;s6;s3s4s10;s11;s11;s1s13;s14;s15s16;s3s5s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s13;s14;s6;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.377777 0.000000 7.788672 3.785829 0.000000 6.527966 3.246083 2.646624 0.000000 6.949823 6.129943 2.569979 4.382421 0.000000 5.107567 5.414506 2.740274 2.783610 2.336805 0.000000 10.164113 1.845373 3.792844 4.376849 5.852952 5.790310 0.000000 11.444948 2.754874 4.426747 5.366121 6.571177 6.823878 1.515107 0.000000 10.562256 2.649461 5.040611 5.298805 6.824902 6.630301 1.518154 2.535067 0.000000 8.930411 1.812136 2.712040 2.417415 5.251611 4.617500 2.884314 3.348663 4.164141 0.000000 3.991045 6.733855 4.125531 4.008835 2.966892 1.435851 7.092157 8.187686 7.798049 6.024456 0.000000 7.532991 2.640785 1.817016 1.196849 4.090172 3.149052 3.517199 4.334119 4.670387 1.484064 4.545191 0.000000 2.687507 7.167655 5.133163 4.276384 4.354462 2.423598 7.787863 8.981267 8.373674 6.570287 1.410820 5.107076 0.000000 4.507305 7.783356 4.797026 5.255627 2.863466 2.492489 7.885282 8.906874 8.587425 7.052642 1.405281 5.610636 2.446747 0.000000 1.727620 8.520930 6.434462 5.659791 5.302469 3.694829 9.093849 10.311989 9.603078 7.962624 2.402162 6.498051 1.392509 2.779690 0.000000 3.987196 9.044085 6.186305 6.428296 4.205196 3.754958 9.184794 10.257194 9.794859 8.366975 2.420120 6.903767 2.811584 1.396786 2.399432 0.000000 2.694520 9.389886 6.909681 6.617564 5.276465 4.242946 9.746362 10.914680 10.273708 8.785554 2.808115 7.302650 2.447261 2.432514 1.396734 1.398186 0.000000 6.408461 5.215229 1.833666 3.195651 1.199820 1.381450 5.232002 6.076996 6.222082 4.315024 2.491165 3.021815 3.725834 2.972487 4.888265 4.366978 5.178000 0.000000 9.541818 2.447287 3.004920 4.073421 4.823593 4.985085 1.116952 2.174724 2.176942 2.984520 6.255114 3.185605 7.076442 6.934802 8.351228 8.243409 8.894859 4.302846 0.000000 12.077821 3.746200 4.976853 6.236244 6.838584 7.381578 2.167210 1.099930 2.801641 4.348370 8.694755 5.188247 9.579576 9.279316 10.868095 10.618042 11.365455 6.515101 2.556530 0.000000 11.350592 3.025953 3.957418 5.140734 6.178340 6.554407 2.184371 1.096763 3.497374 2.976574 7.956854 4.006998 8.814397 8.647451 10.162001 10.029222 10.735236 5.716251 2.508551 1.761084 0.000000 12.103029 2.930642 5.307524 5.882451 7.573659 7.645760 2.185280 1.098969 2.826458 3.727365 9.023272 4.924783 9.719101 9.828937 11.068372 11.171410 11.755872 6.999635 3.107478 1.763228 1.768975 0.000000 11.179206 3.665307 5.523397 6.155571 7.056242 7.163011 2.166392 2.818239 1.099657 5.018057 8.279108 5.463600 8.956434 8.923098 10.136364 10.115721 10.689571 6.622196 2.537876 2.637869 3.818017 3.209258 0.000000 9.767566 2.834243 5.067142 5.004279 6.648493 6.206515 2.187367 3.498160 1.099572 4.384825 7.258387 4.598744 7.718556 8.084397 8.890722 9.212489 9.594366 5.986565 2.524315 3.818707 4.350548 3.834630 1.764033 0.000000 11.259225 2.856812 5.872330 5.850537 7.819304 7.488942 2.192432 2.813552 1.098977 4.535670 8.677264 5.265824 9.159723 9.545500 10.404369 10.747083 11.156587 7.150847 3.113330 3.154205 3.835282 2.660929 1.762381 1.771523 0.000000 9.155161 2.395320 3.595998 2.712123 6.076172 5.212788 3.799562 4.111966 4.971623 1.116826 6.565644 2.148392 6.952630 7.681288 8.334037 8.948460 9.255385 5.082804 4.056022 5.170759 3.699629 4.248672 5.898398 5.181737 5.154358 0.000000 9.714790 2.455750 2.706407 3.307432 5.249896 5.090062 2.912546 2.902942 4.371547 1.109494 6.524457 2.197119 7.241293 7.402231 8.623156 8.765559 9.326685 4.501337 2.961870 3.823268 2.217973 3.367719 5.063165 4.811779 4.769507 1.771976 0.000000 2.831503 6.635852 5.114659 3.705155 4.883674 2.650019 7.479819 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6.502691 5.314397 1.957750 3.243585 1.245292 1.365896 5.325052 6.289659 6.190252 4.445226 2.493453 3.071626 3.721903 3.022321 4.914141 4.428213 5.234114 0.000000 9.766210 2.462650 2.825416 4.275301 4.896928 5.088156 1.105431 2.190460 2.179671 2.955027 6.404664 3.210355 7.216458 7.146561 8.538039 8.488670 9.133952 4.361489 0.000000 12.245484 3.853517 4.877987 6.432376 6.977088 7.477995 2.176770 1.107213 2.835169 4.416805 8.837215 5.252490 9.683386 9.518783 11.026271 10.893201 11.606801 6.614450 2.538168 0.000000 11.429032 3.073630 4.127676 5.322142 6.638142 6.774069 2.207654 1.105090 3.534122 3.046195 8.193320 4.128592 8.922121 9.039592 10.313086 10.421537 11.022344 6.055626 2.553500 1.781788 0.000000 12.193623 3.070896 5.422318 6.205944 7.862836 7.839463 2.187457 1.104256 2.807808 3.958059 9.210046 5.158685 9.827655 10.104836 11.195975 11.443652 11.965713 7.241520 3.108492 1.793471 1.788707 0.000000 11.552120 3.779828 5.310789 6.488746 6.922801 7.251485 2.173747 2.794879 1.105725 5.109568 8.417313 5.584037 9.173366 9.045858 10.397100 10.294644 10.937327 6.570020 2.552441 2.613694 3.821802 3.122406 0.000000 10.053746 2.945558 4.830529 5.370777 6.390187 6.222866 2.198521 3.525289 1.103402 4.488947 7.286037 4.735612 7.856451 8.040782 9.038680 9.203692 9.678969 5.835991 2.499333 3.830440 4.383367 3.833383 1.790948 0.000000 11.409051 2.953125 5.764501 6.198634 7.753571 7.549904 2.197049 2.844867 1.105735 4.682835 8.728585 5.440631 9.242130 9.582389 10.490647 10.793433 11.231594 7.135886 3.105198 3.232026 3.853099 2.639524 1.786250 1.792472 0.000000 8.669339 2.443166 3.730925 2.627947 6.302154 5.143241 3.863693 4.234534 5.104508 1.101385 6.408644 2.146696 6.607445 7.647926 7.973130 8.846512 9.014963 5.198200 4.009508 5.250598 3.740137 4.502861 5.996272 5.296100 5.318591 0.000000 9.497450 2.489624 2.823497 3.308591 5.559382 5.112912 2.899440 2.962874 4.398751 1.101099 6.520641 2.184386 7.086043 7.542113 8.488833 8.874502 9.318397 4.687757 2.845791 3.811860 2.255775 3.554229 5.043560 4.810181 4.830387 1.806942 0.000000 2.905382 6.505809 5.067292 3.345604 4.921800 2.634071 7.541388 8.727665 8.194110 5.784089 2.193288 4.443769 1.094847 3.459364 2.174660 3.916739 3.451899 3.998954 6.982555 9.412468 8.533511 9.365732 8.951516 7.563994 8.819877 5.884567 6.600377 0.000000 5.726584 7.867546 4.689703 5.477653 2.255130 2.766824 7.842027 8.896465 8.446231 7.130597 2.181922 5.680985 3.452207 1.091353 3.902701 2.181496 3.454632 2.749676 6.844824 9.101193 8.740313 9.865643 8.710898 7.892405 9.433666 7.795221 7.432292 4.362648 0.000000 5.159011 4.797563 2.755063 1.739728 3.241713 1.045263 5.539305 6.626210 6.393483 3.890541 2.121253 2.402585 2.558051 3.420824 3.957652 4.561107 4.802137 2.056328 4.868137 7.243982 6.380732 7.374289 7.070306 5.940681 7.130064 4.290455 4.545829 2.313412 3.797133 0.000000 4.962321 9.944245 7.068477 7.269567 4.759489 4.669014 10.112386 11.266558 10.587068 9.266760 3.430594 7.767181 3.916934 2.167760 3.410094 1.094998 2.168939 5.112220 9.170816 11.515932 11.142626 12.189758 10.896942 9.895369 11.526116 9.796961 9.701910 5.011732 2.504371 5.534250 0.000000 2.927774 10.394186 8.129050 7.430735 6.416981 5.361631 10.987907 12.238285 11.435528 9.752284 3.935708 8.273501 3.451244 3.459893 2.180253 2.191341 1.092985 6.313327 10.199988 12.680728 12.111389 13.034331 11.945219 10.657452 12.232517 10.048336 10.399300 4.348269 4.362951 5.871817 2.516088 0.000000 0.5876334 0.1154144 0.1046768 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= 215 215 215 215 215 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 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= 11026 NPrTT= 53718 LenC2= 8841 LenP2D= 26632. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 7.28D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 215 215 215 215 215 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1925.48397193827 -1925.08052832527 0.403443613000 -1925.75875800033 -0.678229675059 -1925.83835644032 -0.079598439991 -1925.93093582831 -0.092579387988 -1925.94321835079 -0.012282522475 -1925.94760014888 -0.004381798091 -1925.94788551594 -0.000285367067 -1925.94791622425 -0.000030708306 -1925.94791811631 -0.000001892065 -1925.94804515194 -0.000127035627 -1925.94804510263 0.000000049310 -1925.94804524853 -0.000000145902 -1925.94804551013 -0.000000261597 -1925.94804555360 -0.000000043472 -1925.94804555488 -0.000000001280 -1925.94804555502 -0.000000000136 -1925.94804555507 -0.000000000056 -1925.94804555508 -0.000000000010 -1925.94804556 19 1.920516124526e+03 -7.751667763244e+03 2.302757477381e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 939524096 MDV= 574071321 LenX= 574071321 LenY= 574017056 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.10908349e+00 -1.18291101e-01 2.49616962e-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 16 16 8 8 7 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 1 0.015955731 0.019214052 -0.037525015 -0.012846035 0.006210722 -0.034040808 -0.026894060 -0.008074342 0.023628771 0.050535080 0.035738614 -0.074115199 0.034546631 -0.048292643 0.055308721 0.008639546 0.000126467 -0.005025563 0.006946613 -0.009510583 0.009831489 -0.009165585 -0.004055208 0.010079048 -0.002091586 -0.014446463 -0.006894342 -0.009244884 0.030298681 0.015098939 -0.016495903 0.004253052 0.002152503 -0.029289755 -0.020778298 0.063529674 -0.004397779 -0.000895022 0.003687373 -0.003039033 -0.008142996 0.014033680 -0.007519499 -0.009082983 0.017753965 0.005493851 -0.004392366 0.003821774 0.008183323 -0.003286555 0.000773416 -0.011754133 0.042869828 -0.059709180 -0.005626055 0.002321936 -0.003647087 0.000550697 -0.004965730 0.002386528 0.002733530 0.003453752 0.004074412 -0.001743443 0.001902220 -0.004499779 -0.000805304 -0.003265377 0.003325838 0.003336389 0.001003413 -0.001581798 -0.003607002 0.004176155 -0.000348140 0.003413931 -0.007443210 -0.001498502 0.005254162 -0.003314380 -0.004026842 -0.002269399 0.001837581 -0.001671856 0.000182110 0.001970335 -0.003083770 -0.003341339 -0.004317900 0.008767904 0.001327436 -0.001206256 0.001153596 0.003031764 0.000093506 -0.001739749 0.074115199 0.019156059 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1925.97752174721 -1925.97754071388 -0.000018966661 -1925.97754046482 0.000000249053 -1925.97754082139 -0.000000356571 -1925.97754084784 -0.000000026447 -1925.97754085649 -0.000000008645 -1925.97754085728 -0.000000000791 -1925.97754085730 -0.000000000024 -1925.97754085725 0.000000000053 -1925.97754086 9 1.919253288938e+03 -7.696202743108e+03 2.275775344331e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 939524096 MDV= 574071321 LenX= 574071321 LenY= 574017056 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74383 1.22402 0.97463 1.01033 1.08835 0.93002 1.80112 1.79600 1.79039 0.22743 0.22810 0.22848 0.90259 0.83455 0.76374 0.92998 0.84656 0.73812 0.74109 1.22728 0.97864 1.00785 1.08045 0.87853 1.80475 1.79390 1.79503 0.21055 0.21181 0.21217 0.77216 0.63911 0.64688 0.80904 0.45339 0.55033 0.74114 1.22720 0.97961 1.00600 1.09626 0.85331 1.79407 1.79979 1.79949 0.21145 0.21061 0.21071 0.64228 0.71559 0.71102 0.55113 0.65747 0.67756 1.13252 0.85918 0.97305 0.87388 1.17782 1.11214 1.08669 0.30198 0.37426 0.32367 1.13255 0.85912 0.98068 0.85572 1.21390 1.05762 1.09919 0.37255 0.29472 0.31148 1.15914 0.83106 0.82379 0.75285 0.98900 1.08530 1.05048 0.16234 0.31935 0.23258 1.17445 0.81413 0.71964 0.70870 0.91164 0.79905 0.85301 0.18318 0.09344 0.09012 1.17426 0.81435 0.72645 0.66634 0.88469 0.91947 0.89951 0.15133 0.21536 0.16738 1.17424 0.81436 0.72407 0.69341 0.92724 0.87867 0.90268 0.20890 0.15089 0.18332 1.17430 0.81414 0.71529 0.82416 0.84089 0.90875 0.91167 0.10180 0.22517 0.20405 1.17441 0.81411 0.76841 0.29796 0.80723 0.87987 0.87940 -0.09824 -0.00387 -0.02770 1.17478 0.81389 0.79753 0.45128 0.89105 0.75835 0.77281 0.00284 0.16159 0.13106 1.17431 0.81407 0.74603 0.55877 0.90902 0.86573 0.86432 0.11094 0.21022 0.15694 1.17434 0.81412 0.75113 0.54760 0.89964 0.84650 0.88305 0.05283 0.18759 0.19831 1.17451 0.81397 0.75243 0.63171 0.92617 0.82310 0.78234 -0.03123 0.10405 0.06960 1.17442 0.81412 0.75741 0.53105 0.91554 0.83902 0.84717 0.04018 0.17407 0.09672 1.17437 0.81413 0.75304 0.52669 0.93080 0.83287 0.85585 0.15495 0.10041 0.10825 1.17457 0.81422 0.78478 0.42475 0.83284 0.81193 0.82467 0.12909 0.12832 0.13599 0.51018 0.21017 0.50769 0.27248 0.51188 0.27190 0.50782 0.26220 0.50783 0.27024 0.50857 0.24933 0.50790 0.26872 0.50186 0.19545 0.50492 0.21934 0.50917 0.22039 0.50719 0.19576 0.46291 0.15109 0.51418 0.25048 0.51099 0.22930 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl S S O O N 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 H -0.058235 0.187032 0.115301 -0.215186 -0.177527 -0.405899 -0.347352 -0.619142 -0.657774 -0.720226 0.508415 0.044818 -0.410341 -0.355112 -0.046648 -0.189690 -0.251351 -0.061162 0.279652 0.219835 0.216222 0.229979 0.221935 0.242100 0.223390 0.302692 0.275743 0.270438 0.297043 0.385997 0.235349 0.259704 0.00000 -1.14152866e+00 -1.65798939e-01 3.81257627e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9015 -0.4214 0.9691 3.0879 -106.4035 -128.0125 -139.6833 -4.0829 -2.3498 6.0952 18.2963 -3.3128 -14.9835 -4.0829 -2.3498 6.0952 127.3658 -115.6573 -7.4373 33.5990 -99.2536 53.6251 47.7537 -36.9324 4.6666 -7.1480 -10041.3015 -1142.4808 -1624.5149 -310.2672 576.4105 -318.6120 287.0238 681.0407 308.2361 -1940.2790 -2128.6386 -462.8733 136.3452 221.9725 -104.3881 0 -1925.9775409 7.364E-9 4.095E-5 13.6028173,-2.4629585,-11.1398588,-3.0355162,-1.7470536,4.5316291 C01 [X(C12H14Cl1N1O2S2)] -1.1415287 -0.1657989 0.3812576 @ 0.000021639 0.000034006 -0.000045896 -0.000006540 0.000007715 -0.000076862 0.000012804 -0.000010814 -0.000000545 -0.000084720 -0.000053817 0.000087174 -0.000064515 0.000068807 -0.000073556 0.000025473 0.000012360 -0.000037725 -0.000014346 -0.000079835 0.000079376 0.000075344 -0.000007396 -0.000046259 0.000015982 0.000074452 0.000002765 0.000130793 0.000039499 0.000029533 0.000041996 0.000014534 -0.000025042 0.000040864 0.000047476 -0.000105214 -0.000059973 0.000014329 0.000006242 -0.000037525 0.000005285 0.000024903 0.000000208 -0.000053376 0.000061483 0.000025095 -0.000023953 0.000028665 0.000015064 0.000022454 -0.000024954 0.000016001 -0.000075763 0.000146897 -0.000027978 0.000014866 -0.000011840 -0.000020758 -0.000004837 0.000025992 -0.000005729 0.000008417 0.000018001 -0.000026626 -0.000007505 -0.000025618 0.000001331 -0.000031241 -0.000000466 0.000007429 -0.000022420 -0.000011477 -0.000016749 -0.000004869 -0.000006828 -0.000037695 -0.000013969 0.000007829 -0.000010786 0.000006407 -0.000009818 0.000000779 -0.000001193 0.000000172 0.000004333 0.000001489 -0.000005383 -0.000027042 0.000014073 -0.000020701 -0.000000934 0.000001872 0.000007809 0.000006781 0.000002944 0.000001343 289.71689999999984 AuxInfo=1/0/N:8,9,16,17,14,13,10,7,15,11,12,18,1,6,4,5,2,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:32ClSSO1O1NCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s2;s6;s3s4s10;s11;s11;s1s13;s14;s15s16;s3s5s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s13;s14;s6;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000238981 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H14ClNO2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 289.71689999999984 0 1 AuxInfo=1/0/N:8,9,16,17,14,13,10,7,15,11,12,18,1,6,4,5,2,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:32ClSSO1O1NCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s2;s6;s3s4s10;s11;s11;s1s13;s14;s15s16;s3s5s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s13;s14;s6;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19701.inp" -scrdir="/scratch/" chk=000238981-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 000238981 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 35 32 32 16 16 14 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 1 34.9688527 31.9720718 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000190 0.000063 0.093775 0.030482 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.561221e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1575.1965707961 232 524 232 79 79 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 0 289.71689999999984 AuxInfo=1/0/N:8,9,16,17,14,13,10,7,15,11,12,18,1,6,4,5,2,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:32ClSSO1O1NCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s2;s6;s3s4s10;s11;s11;s1s13;s14;s15s16;s3s5s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s13;s14;s6;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.261112 0.000000 7.873503 3.826629 0.000000 6.218703 3.490514 2.766015 0.000000 7.128253 6.263276 2.741258 4.484036 0.000000 5.194172 5.467389 2.801881 2.716326 2.370506 0.000000 10.324968 1.924166 3.720262 4.657280 5.953788 5.907432 0.000000 11.579718 2.866052 4.470143 5.623174 6.839787 6.995912 1.536659 0.000000 10.813352 2.772291 4.885162 5.652119 6.729127 6.706609 1.539592 2.564453 0.000000 8.657357 1.902709 2.814404 2.445443 5.474821 4.606458 2.963941 3.476251 4.291574 0.000000 4.106054 6.735437 4.202343 3.845056 3.025242 1.428256 7.223278 8.377530 7.888934 5.960629 0.000000 7.347383 2.798291 1.859136 1.261991 4.205975 3.100876 3.645354 4.484689 4.828339 1.511172 4.454774 0.000000 2.781721 7.092494 5.157854 3.993968 4.417949 2.419289 7.898339 9.101234 8.518286 6.366078 1.421324 4.924358 0.000000 4.635234 7.837562 4.958068 5.159944 2.958344 2.508553 8.066742 9.197986 8.660490 7.100589 1.419317 5.602004 2.463552 0.000000 1.823905 8.435565 6.496508 5.373063 5.399975 3.707356 9.231883 10.468897 9.767049 7.762803 2.430357 6.327366 1.403426 2.811348 0.000000 4.100668 9.067168 6.351382 6.280190 4.322508 3.774956 9.381871 10.559927 9.896665 8.372771 2.439860 6.866616 2.821936 1.411177 2.416437 0.000000 2.793656 9.357270 7.037198 6.396147 5.398819 4.269042 9.929534 11.161115 10.422963 8.688080 2.842753 7.201793 2.464590 2.466188 1.408248 1.413493 0.000000 6.502691 5.314398 1.957750 3.243585 1.245292 1.365896 5.325053 6.289658 6.190253 4.445226 2.493453 3.071626 3.721902 3.022321 4.914141 4.428214 5.234115 0.000000 9.766210 2.462650 2.825415 4.275300 4.896928 5.088155 1.105432 2.190459 2.179672 2.955026 6.404663 3.210354 7.216457 7.146560 8.538038 8.488670 9.133952 4.361489 0.000000 12.245485 3.853517 4.877987 6.432377 6.977089 7.477995 2.176770 1.107213 2.835169 4.416806 8.837216 5.252490 9.683386 9.518783 11.026272 10.893201 11.606802 6.614450 2.538169 0.000000 11.429032 3.073631 4.127677 5.322143 6.638142 6.774069 2.207655 1.105091 3.534123 3.046196 8.193321 4.128592 8.922121 9.039592 10.313087 10.421537 11.022345 6.055626 2.553500 1.781788 0.000000 12.193623 3.070897 5.422319 6.205945 7.862837 7.839463 2.187457 1.104256 2.807808 3.958060 9.210047 5.158685 9.827655 10.104836 11.195976 11.443653 11.965714 7.241521 3.108492 1.793471 1.788707 0.000000 11.552120 3.779827 5.310788 6.488745 6.922802 7.251484 2.173746 2.794878 1.105724 5.109568 8.417313 5.584037 9.173365 9.045858 10.397100 10.294645 10.937327 6.570020 2.552441 2.613694 3.821802 3.122406 0.000000 10.053745 2.945557 4.830528 5.370776 6.390187 6.222865 2.198520 3.525289 1.103403 4.488947 7.286037 4.735612 7.856449 8.040781 9.038680 9.203692 9.678969 5.835991 2.499334 3.830440 4.383368 3.833383 1.790948 0.000000 11.409052 2.953124 5.764501 6.198634 7.753572 7.549903 2.197048 2.844866 1.105734 4.682835 8.728586 5.440631 9.242130 9.582388 10.490647 10.793433 11.231595 7.135886 3.105198 3.232025 3.853099 2.639525 1.786249 1.792473 0.000000 8.669339 2.443167 3.730924 2.627948 6.302155 5.143240 3.863694 4.234534 5.104509 1.101385 6.408645 2.146696 6.607445 7.647926 7.973130 8.846513 9.014963 5.198200 4.009508 5.250599 3.740137 4.502862 5.996272 5.296100 5.318591 0.000000 9.497450 2.489624 2.823496 3.308591 5.559382 5.112911 2.899441 2.962874 4.398751 1.101099 6.520641 2.184386 7.086042 7.542112 8.488832 8.874501 9.318397 4.687757 2.845790 3.811860 2.255776 3.554229 5.043560 4.810180 4.830386 1.806942 0.000000 2.905382 6.505809 5.067292 3.345605 4.921800 2.634071 7.541389 8.727665 8.194111 5.784089 2.193288 4.443770 1.094847 3.459364 2.174659 3.916739 3.451899 3.998955 6.982555 9.412468 8.533511 9.365733 8.951517 7.563994 8.819878 5.884568 6.600377 0.000000 5.726584 7.867546 4.689703 5.477653 2.255130 2.766825 7.842027 8.896464 8.446231 7.130596 2.181921 5.680985 3.452207 1.091354 3.902701 2.181497 3.454632 2.749676 6.844823 9.101193 8.740313 9.865643 8.710898 7.892405 9.433666 7.795221 7.432291 4.362649 0.000000 5.159011 4.797564 2.755063 1.739729 3.241712 1.045262 5.539305 6.626210 6.393483 3.890541 2.121253 2.402586 2.558050 3.420823 3.957652 4.561106 4.802137 2.056328 4.868137 7.243982 6.380733 7.374290 7.070306 5.940681 7.130065 4.290456 4.545829 2.313412 3.797133 0.000000 4.962321 9.944245 7.068476 7.269566 4.759488 4.669014 10.112386 11.266558 10.587068 9.266760 3.430593 7.767181 3.916933 2.167760 3.410094 1.094997 2.168939 5.112219 9.170815 11.515932 11.142626 12.189758 10.896942 9.895368 11.526116 9.796961 9.701909 5.011732 2.504371 5.534250 0.000000 2.927774 10.394186 8.129050 7.430735 6.416981 5.361631 10.987907 12.238284 11.435528 9.752284 3.935708 8.273501 3.451244 3.459893 2.180253 2.191341 1.092985 6.313328 10.199988 12.680728 12.111389 13.034332 11.945219 10.657452 12.232517 10.048336 10.399299 4.348269 4.362951 5.871817 2.516088 0.000000 C12H14ClNO2S2 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 0 289.71689999999984 AuxInfo=1/0/N:8,9,16,17,14,13,10,7,15,11,12,18,1,6,4,5,2,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:32ClSSO1O1NCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s2;s6;s3s4s10;s11;s11;s1s13;s14;s15s16;s3s5s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s13;s14;s6;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5876334 0.1154144 0.1046768 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= 11026 NPrTT= 53718 LenC2= 8841 LenP2D= 26632. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 7.28D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 215 215 215 215 215 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1925.51902226270 -1924.84954977832 0.669472484377 -1925.60460140981 -0.755051631488 -1925.93064481965 -0.326043409838 -1925.93187515223 -0.001230332580 -1925.97273036572 -0.040855213498 -1925.97678109543 -0.004050729706 -1925.97751335998 -0.000732264547 -1925.97757695913 -0.000063599155 -1925.97758557461 -0.000008615474 -1925.97758843480 -0.000002860193 -1925.97753238494 0.000056049856 -1925.97753272283 -0.000000337883 -1925.97753246188 0.000000260949 -1925.97753285259 -0.000000390708 -1925.97753288366 -0.000000031073 -1925.97753288465 -0.000000000989 -1925.97753288469 -0.000000000044 -1925.97753288474 -0.000000000046 -1925.97753288471 0.000000000027 -1925.97753288 20 1.919253246470e+03 -7.696202682628e+03 2.275775332478e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777708. IVT= 183250 IEndB= 183250 NGot= 939524096 MDV= 574070941 LenX= 574070941 LenY= 574016676 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= 27028 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371604173. 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= 27028 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= 1.22D-14 1.01D-09 XBig12= 4.92D+02 1.12D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.22D-14 1.01D-09 XBig12= 2.11D+02 2.61D+00. 96 vectors produced by pass 2 Test12= 1.22D-14 1.01D-09 XBig12= 1.35D+00 1.39D-01. 96 vectors produced by pass 3 Test12= 1.22D-14 1.01D-09 XBig12= 1.77D-03 5.48D-03. 77 vectors produced by pass 4 Test12= 1.22D-14 1.01D-09 XBig12= 4.61D-07 5.50D-05. 13 vectors produced by pass 5 Test12= 1.22D-14 1.01D-09 XBig12= 2.22D-11 4.63D-07. 3 vectors produced by pass 6 Test12= 1.22D-14 1.01D-09 XBig12= 2.87D-15 6.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 477 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 291.781 -7.119 201.511 7.944 11.293 116.885 447.551 -36.201 471.967 19.861 34.704 192.766 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1934.600S 2018-01-10T23:01:32.000+01:00 -100.70758 -88.12608 -88.09790 -18.80748 -18.78587 -14.06487 -10.05397 -10.04544 -9.97860 -9.97734 -9.96246 -9.95017 -9.93152 -9.92730 -9.92578 -9.91996 -9.90430 -9.90336 -9.18660 -7.72724 -7.69817 -7.01241 -6.99861 -6.99826 -5.74975 -5.74444 -5.73863 -5.72206 -5.71677 -5.70690 -1.00530 -0.99748 -0.89447 -0.81591 -0.77009 -0.76698 -0.73792 -0.71439 -0.69523 -0.67803 -0.63615 -0.62386 -0.60373 -0.57913 -0.53671 -0.52941 -0.51663 -0.49470 -0.46896 -0.46112 -0.43737 -0.43048 -0.42703 -0.41693 -0.41569 -0.40956 -0.40689 -0.39612 -0.39164 -0.38182 -0.37641 -0.36152 -0.35620 -0.35369 -0.34168 -0.33128 -0.33094 -0.32201 -0.31607 -0.31387 -0.28207 -0.28102 -0.27371 -0.26082 -0.25662 -0.25181 -0.23388 -0.21836 -0.21023 -0.10957 -0.06954 -0.05623 -0.04680 -0.01947 -0.01817 -0.01466 -0.00757 0.01002 0.06841 0.08560 0.09205 0.09526 0.09861 0.10375 0.12074 0.12829 0.12866 0.13295 0.14250 0.14817 0.14973 0.15471 0.16283 0.17219 0.18417 0.19435 0.19467 0.20254 0.21925 0.23343 0.23816 0.24562 0.25113 0.25687 0.25987 0.26557 0.27125 0.27316 0.27629 0.28404 0.29499 0.30026 0.30697 0.31122 0.31942 0.32415 0.32690 0.33990 0.34574 0.35043 0.35764 0.36934 0.37012 0.37775 0.39188 0.39728 0.40628 0.40944 0.41565 0.42241 0.43421 0.44483 0.46135 0.46676 0.47011 0.49939 0.50880 0.53217 0.53327 0.55499 0.55970 0.58112 0.59062 0.59794 0.61318 0.61605 0.61738 0.63710 0.64503 0.65470 0.66836 0.68630 0.69727 0.70674 0.71089 0.74635 0.75532 0.76998 0.79468 0.83279 0.85022 0.86312 0.88350 0.89205 0.90355 0.92203 0.92752 0.93060 0.95868 0.96933 0.98149 1.01098 1.01664 1.03817 1.04579 1.06055 1.06717 1.09211 1.10587 1.12627 1.15950 1.17127 1.20648 1.23290 1.25717 1.26551 1.28380 1.30599 1.41201 1.44500 1.62666 1.66248 5.09787 5.12286 5.14030 5.14874 5.20282 5.28398 5.87055 5.90346 5.90525 7.38510 7.42653 8.80512 22.25505 22.35776 22.37745 22.47510 22.51345 22.54364 22.57996 22.61336 22.62322 22.63073 22.66418 22.75373 31.49427 41.47976 41.50675 191.62225 191.67878 217.70692 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl S S O O N 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 H -0.058263 0.186941 0.115266 -0.215170 -0.177533 -0.405904 -0.347105 -0.619278 -0.657826 -0.720274 0.508494 0.044866 -0.410305 -0.355257 -0.046619 -0.189663 -0.251329 -0.061160 0.279585 0.219863 0.216235 0.230007 0.221944 0.242109 0.223393 0.302700 0.275733 0.270420 0.297084 0.386009 0.235339 0.259696 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl S S O O N C C C C C C C C C C C C -0.058263 0.186941 0.115266 -0.215170 -0.177533 -0.019895 -0.067520 0.046827 0.029621 -0.141841 0.508494 0.044866 -0.139885 -0.058172 -0.046619 0.045676 0.008367 -0.061160 0.00000 -1.19510413e+00 2.09164961e-01 -6.38283528e-02 2.91780610e+02 -7.11887230e+00 2.01510743e+02 7.94370400e+00 1.12926491e+01 1.16884984e+02 -17.1962 -3.7340 -0.0030 -0.0021 0.0016 0.2819 11.0331 23.7078 30.8884 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 -12.1612 23.6425 30.4333 48.9693 53.7390 64.5375 86.3802 97.3534 147.2315 163.4524 184.8712 198.3432 208.4384 223.1750 243.9318 251.8248 264.8306 305.0885 321.1567 326.8356 369.7893 388.0262 408.4409 412.9180 439.0733 460.7621 529.7489 559.3100 567.4511 572.8379 610.2141 619.8352 664.9258 677.1550 686.2437 791.1469 794.1215 852.6818 868.3931 875.4788 889.2147 909.4672 928.9211 937.8328 950.1618 979.8838 986.2985 1018.2832 1057.7935 1075.4600 1096.6030 1128.4821 1132.8598 1162.0849 1182.9983 1186.2176 1211.6101 1250.7242 1254.5669 1304.1604 1319.8502 1376.1505 1383.6332 1400.0624 1420.0971 1423.9613 1462.1278 1462.8370 1470.8840 1475.1660 1483.2921 1552.1487 1569.5539 1607.2340 1638.7256 1719.9924 2977.2415 2983.6449 3022.9396 3044.6169 3066.0457 3076.6321 3090.2469 3096.7342 3118.9376 3128.2778 3149.3714 3154.5615 3179.6236 3196.3174 4.4790 5.3185 4.3015 4.8219 6.6826 7.2149 10.0555 8.3828 7.4116 5.6392 5.3719 4.7692 1.0577 6.6702 1.6038 2.4438 4.8135 3.9430 3.4541 3.9350 6.0552 6.3349 2.5523 7.2332 3.0858 12.9581 5.6949 5.6753 3.6864 8.6734 7.4663 7.4528 7.5861 6.7034 2.2887 1.3509 7.5713 6.0079 1.4531 2.5014 2.0060 1.3633 1.1895 1.1528 1.3703 6.0206 1.3244 2.7703 1.3976 2.2211 1.5852 3.6757 2.5465 1.9197 1.0895 1.3391 1.1761 1.3110 2.0399 1.5064 1.3802 6.9827 1.2122 1.2024 1.0996 2.9572 1.0465 1.0471 2.5647 1.0434 1.0483 3.7995 6.8172 6.0186 2.0148 5.3073 1.0363 1.0358 1.0865 1.0571 1.0978 1.0992 1.1001 1.0998 1.0892 1.1069 1.0888 1.0933 1.0953 1.0959 0.0004 0.0018 0.0023 0.0068 0.0114 0.0177 0.0442 0.0468 0.0947 0.0888 0.1082 0.1105 0.0271 0.1957 0.0562 0.0913 0.1989 0.2162 0.2099 0.2477 0.4879 0.5620 0.2509 0.7266 0.3505 1.6209 0.9416 1.0460 0.6994 1.6769 1.6380 1.6870 1.9761 1.8110 0.6350 0.4982 2.8132 2.5736 0.6456 1.1296 0.9345 0.6644 0.6047 0.5974 0.7289 3.4060 0.7591 1.6925 0.9214 1.5136 1.1231 2.7579 1.9255 1.5274 0.8984 1.1101 1.0172 1.2083 1.8917 1.5096 1.4166 7.7912 1.3673 1.3886 1.3066 3.5328 1.3182 1.3202 3.2692 1.3378 1.3589 5.3932 9.8948 9.1602 3.1878 9.2508 5.4120 5.4327 5.8499 5.7737 6.0806 6.1303 6.1895 6.2142 6.2429 6.3821 6.3626 6.4101 6.5245 6.5966 0.6480 0.2585 0.4776 1.4890 0.6612 1.0095 0.8720 4.0617 3.5320 7.8151 0.7364 0.3930 0.0128 8.1149 0.5130 0.4095 1.7599 1.9363 0.3691 1.5680 0.3163 9.5861 0.7500 13.0950 6.9147 18.5150 57.3256 0.9432 7.6716 44.1846 54.1063 64.2936 35.0880 1.0932 23.4275 59.6917 101.9378 31.5641 3.9179 1.2325 2.7251 0.6251 1.2749 111.6889 0.0850 7.4478 2.9165 115.6716 39.6679 23.8444 52.9251 169.9896 3.8368 28.0707 0.6416 57.0191 4.8334 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