Gaussian 09 GINC-KIMIK2070 CBGUSER 000017168 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 288.5810609999999 0 1 AuxInfo=1/0/N:16,17,15,12,14,13,11,10,1,9,7,8,5,6,4,3,2/E:(1,2)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,16.4,17.1/rA:26ClS1P4OOOO1O1NC3C3C3C3C3C3CCHHHHHHHHH/rB:;s2;s3;s3;s3;;;s7s8;s4;s1s10;s10;s9;s11s13;s12s13;s5;s6;s12;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-695.inp" -scrdir="/scratch/" chk=000017168.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000017168 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 35 32 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 30.9737634 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 5 6 7 8 9 10 10 11 12 12 13 13 14 15 16 16 16 17 17 17 11 3 4 5 6 10 16 17 9 9 13 11 12 14 15 18 14 15 19 20 21 22 23 24 25 26 1.7252 1.9503 1.6213 1.6286 1.6271 1.3689 1.4178 1.4174 1.2548 1.2549 1.4199 1.3921 1.3922 1.3949 1.3947 1.0832 1.3949 1.395 1.0879 1.087 1.0928 1.0926 1.0928 1.0928 1.0928 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 4 4 5 3 3 3 7 7 8 4 4 11 1 1 10 10 10 15 9 9 14 11 11 13 12 12 13 5 5 5 21 21 22 6 6 6 24 24 25 3 3 3 3 3 3 4 5 6 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 4 5 6 5 6 6 10 16 17 8 13 13 11 12 12 10 14 14 15 18 18 14 15 15 13 19 19 13 20 20 21 22 23 22 23 23 24 25 26 25 26 26 116.9586 115.8931 117.3069 101.0384 102.0405 100.9382 126.4728 119.8508 119.7859 122.025 118.9901 118.9849 121.0654 118.5373 120.3972 121.1752 119.0248 119.7999 119.8045 122.6536 117.5399 120.0228 119.9744 120.0028 119.9968 118.8609 121.1422 119.9988 117.9965 122.0046 108.5612 110.2766 110.2786 108.8476 108.8485 109.9862 108.5921 109.8073 110.5171 108.8624 108.9178 110.1037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 5 6 2 4 6 2 4 5 3 3 3 3 3 3 3 3 7 7 8 8 4 4 12 12 4 4 11 11 1 1 10 10 10 10 18 18 9 9 15 15 9 9 14 14 3 3 3 3 3 3 3 3 3 4 4 5 5 5 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 4 4 4 5 5 5 6 6 6 10 10 16 16 16 17 17 17 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 10 10 10 16 16 16 17 17 17 11 12 21 22 23 24 25 26 14 15 14 15 1 14 1 14 15 18 15 18 13 19 13 19 13 20 13 20 11 19 11 19 12 20 12 20 -53.2422 -179.9966 76.1591 -67.45 60.0044 164.7287 -50.824 179.9929 76.0698 149.9632 -30.0087 -178.7431 62.0907 -59.5746 -163.8408 77.2318 -44.4271 179.9645 0.0013 -0.0528 179.9839 0.1676 -179.9465 -179.861 0.0249 179.9512 -0.5671 -0.0209 179.4608 179.8716 -0.0916 -0.0167 -179.98 0.0087 179.8982 -179.4991 0.3904 -179.9585 0.0039 0.0047 179.9671 179.9625 0.0776 -0.0007 -179.8857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 156 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 26 26 26 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= 8778 NPrTT= 43159 LenC2= 7451 LenP2D= 22972. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 3.76D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00225 0.00279 0.01428 0.01832 0.01943 0.02155 0.02156 0.02158 0.02165 0.02175 0.02178 0.02186 0.02211 0.02333 0.03058 0.03084 0.09924 0.10269 0.10385 0.10798 0.10895 0.11064 0.12413 0.13247 0.14737 0.15844 0.15976 0.15998 0.16007 0.16036 0.16067 0.16293 0.16620 0.17006 0.19559 0.21061 0.21452 0.22458 0.24518 0.24777 0.24988 0.24999 0.25000 0.25330 0.25956 0.26528 0.28243 0.34292 0.34432 0.34492 0.34495 0.34505 0.34546 0.34822 0.35096 0.35182 0.35742 0.36817 0.42499 0.42582 0.42791 0.43199 0.44416 0.45648 0.46282 0.46481 0.46646 0.47052 0.48313 0.52981 0.81446 0.82206 RFO step: Lambda=-9.93596031D-08. 1 2 3 0.00138425 0.00000123 0.00000000 0.00000091 0.00000003 0.00000003 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 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 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 3.41396 3.87974 3.32648 3.23802 3.24869 2.63693 2.81032 2.80991 2.44045 2.44031 2.79955 2.68285 2.67723 2.64881 2.65472 2.06806 2.66886 2.66818 2.06467 2.06436 2.07713 2.08830 2.08445 2.07742 2.08868 2.08386 2.05544 2.07957 2.07283 1.70649 1.71979 1.75821 2.16375 2.06770 2.06356 2.16779 2.05593 2.05947 2.05472 2.13803 2.08916 2.08743 2.08619 2.10956 2.09869 2.07384 2.11047 2.06893 2.08121 2.13304 2.06313 2.12569 2.09433 2.07273 2.12374 2.08668 1.82125 1.93158 1.91604 1.92850 1.93130 1.93241 1.82245 1.93272 1.91735 1.92798 1.92861 1.93204 -0.80965 -3.05879 1.44136 -0.84855 1.38407 3.13421 -0.90929 3.13458 1.39529 2.43567 -0.76030 2.98008 0.90545 -1.23285 2.95300 0.87771 -1.26178 -3.13969 0.00361 0.00240 -3.13748 -0.05641 3.08680 3.13798 -0.00199 -3.09252 0.02865 -0.00635 3.11483 -3.13187 0.00127 0.00811 3.14125 0.00817 3.14096 -3.11257 0.02022 3.13711 0.00381 -0.00625 -3.13954 3.13796 0.00497 -0.00186 -3.13484 -0.00002 -0.00011 0.00011 -0.00002 0.00000 0.00003 -0.00003 0.00002 0.00007 0.00007 -0.00004 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00002 -0.00003 0.00006 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00002 0.00000 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00023 -0.00068 0.00045 -0.00005 0.00002 0.00017 0.00008 0.00024 0.00015 0.00015 -0.00017 0.00011 -0.00007 0.00002 0.00001 0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00002 0.00001 -0.00002 -0.00001 -0.00003 -0.00002 -0.00008 0.00019 0.00019 -0.00004 -0.00015 -0.00021 -0.00042 0.00032 0.00007 -0.00009 0.00004 0.00005 -0.00006 -0.00003 0.00008 0.00006 0.00007 -0.00013 0.00000 -0.00006 0.00006 0.00001 -0.00001 0.00000 0.00006 -0.00003 -0.00003 -0.00002 0.00002 0.00000 -0.00001 0.00006 -0.00012 0.00003 0.00007 -0.00002 -0.00005 -0.00003 0.00001 0.00005 0.00001 0.00001 0.00010 -0.00006 0.00018 0.00136 0.00134 0.00114 -0.00070 -0.00059 -0.00048 -0.00029 -0.00034 -0.00180 -0.00186 -0.00179 0.00216 0.00214 0.00215 0.00010 0.00009 0.00005 0.00004 -0.00004 -0.00008 0.00002 -0.00002 0.00006 0.00011 -0.00001 0.00005 0.00001 -0.00003 0.00005 0.00001 0.00001 0.00006 -0.00005 0.00001 -0.00006 -0.00002 -0.00005 -0.00002 0.00003 -0.00003 0.00002 -0.00003 0.00003 -0.00001 0.00014 -0.00003 -0.00002 -0.00001 -0.00013 -0.00010 -0.00001 -0.00001 -0.00004 -0.00004 0.00005 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00005 0.00004 -0.00003 -0.00004 -0.00001 0.00008 -0.00007 0.00008 -0.00004 -0.00004 -0.00003 0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00005 -0.00003 -0.00002 0.00005 -0.00003 0.00003 0.00002 0.00000 -0.00002 -0.00001 -0.00002 -0.00009 -0.00006 0.00004 0.00002 0.00004 0.00005 -0.00024 -0.00024 -0.00020 0.00049 0.00051 0.00047 -0.00064 -0.00065 -0.00067 -0.00017 -0.00022 -0.00026 -0.00027 -0.00025 0.00042 0.00048 0.00043 0.00006 0.00007 -0.00003 -0.00002 -0.00005 0.00000 -0.00001 0.00005 0.00002 -0.00005 -0.00003 -0.00010 0.00000 0.00005 -0.00006 -0.00001 0.00002 -0.00006 0.00009 0.00002 0.00006 0.00001 0.00005 0.00000 -0.00004 0.00004 -0.00003 0.00004 -0.00020 -0.00069 0.00059 -0.00008 0.00000 0.00016 -0.00005 0.00013 0.00014 0.00014 -0.00021 0.00007 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00008 0.00017 0.00024 0.00000 -0.00018 -0.00025 -0.00044 0.00040 0.00000 -0.00001 0.00000 0.00001 -0.00008 0.00000 0.00008 0.00004 0.00007 -0.00011 0.00000 -0.00007 0.00007 0.00000 -0.00002 0.00002 0.00005 0.00002 -0.00006 -0.00004 0.00007 -0.00004 0.00002 0.00007 -0.00012 0.00001 0.00006 -0.00004 -0.00014 -0.00009 0.00005 0.00007 0.00005 0.00005 -0.00013 -0.00030 -0.00002 0.00184 0.00185 0.00161 -0.00134 -0.00125 -0.00116 -0.00045 -0.00056 -0.00206 -0.00212 -0.00204 0.00258 0.00262 0.00258 0.00016 0.00016 0.00002 0.00002 -0.00009 -0.00008 0.00002 0.00003 0.00008 0.00006 -0.00004 -0.00005 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00001 0.00004 0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 3.41376 3.87905 3.32707 3.23794 3.24869 2.63709 2.81027 2.81005 2.44059 2.44046 2.79934 2.68292 2.67721 2.64881 2.65471 2.06807 2.66887 2.66820 2.06468 2.06436 2.07712 2.08831 2.08444 2.07740 2.08866 2.08386 2.05536 2.07974 2.07307 1.70649 1.71960 1.75796 2.16332 2.06810 2.06356 2.16778 2.05593 2.05948 2.05463 2.13804 2.08924 2.08747 2.08626 2.10945 2.09869 2.07377 2.11054 2.06893 2.08119 2.13306 2.06318 2.12570 2.09427 2.07270 2.12381 2.08665 1.82127 1.93166 1.91592 1.92851 1.93136 1.93236 1.82231 1.93263 1.91740 1.92805 1.92866 1.93209 -0.80979 -3.05909 1.44135 -0.84671 1.38592 3.13582 -0.91063 3.13334 1.39413 2.43522 -0.76086 2.97802 0.90333 -1.23489 2.95558 0.88033 -1.25920 -3.13954 0.00377 0.00243 -3.13745 -0.05650 3.08672 3.13800 -0.00196 -3.09244 0.02871 -0.00638 3.11477 -3.13187 0.00129 0.00809 3.14125 0.00819 3.14097 -3.11253 0.02025 3.13711 0.00380 -0.00625 -3.13956 3.13795 0.00498 -0.00187 -3.13483 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000021 0.006271 0.001384 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.222766e-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 1 2 3 3 3 4 5 6 7 8 9 10 10 11 12 12 13 13 14 15 16 16 16 17 17 17 11 3 4 5 6 10 16 17 9 9 13 11 12 14 15 18 14 15 19 20 21 22 23 24 25 26 1.8066 2.0531 1.7603 1.7135 1.7191 1.3954 1.4872 1.4869 1.2914 1.2914 1.4815 1.4197 1.4167 1.4017 1.4048 1.0944 1.4123 1.4119 1.0926 1.0924 1.0992 1.1051 1.103 1.0993 1.1053 1.1027 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 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 2 2 2 4 4 5 3 3 3 7 7 8 4 4 11 1 1 10 10 10 15 9 9 14 11 11 13 12 12 13 5 5 5 21 21 22 6 6 6 24 24 25 3 3 3 3 3 3 4 5 6 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 4 5 6 5 6 6 10 16 17 8 13 13 11 12 12 10 14 14 15 18 18 14 15 15 13 19 19 13 20 20 21 22 23 22 23 23 24 25 26 25 26 26 117.7679 119.1508 118.7646 97.7748 98.5365 100.738 123.9738 118.4703 118.2333 124.2053 117.7959 117.9987 117.7267 122.5003 119.7002 119.6011 119.5298 120.8691 120.2461 118.8221 120.9213 118.5411 119.2446 122.2142 118.2087 121.793 119.9965 118.7588 121.6811 119.5582 104.3502 110.6714 109.781 110.4948 110.6555 110.7187 104.4189 110.7368 109.8563 110.4654 110.5012 110.6977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 5 6 2 4 6 2 4 5 3 3 3 3 3 3 3 3 7 7 8 8 4 4 12 12 4 4 11 11 1 1 10 10 10 10 18 18 9 9 15 15 9 9 14 3 3 3 3 3 3 3 3 3 4 4 5 5 5 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 4 4 4 5 5 5 6 6 6 10 10 16 16 16 17 17 17 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 10 10 10 16 16 16 17 17 17 11 12 21 22 23 24 25 26 14 15 14 15 1 14 1 14 15 18 15 18 13 19 13 19 13 20 13 20 11 19 11 19 12 20 12 -46.3897 -175.2557 82.5841 -48.6184 79.3016 179.5769 -52.0982 179.5984 79.9444 139.5536 -43.5621 170.7462 51.8785 -70.637 169.1946 50.2893 -72.2945 -179.8912 0.2067 0.1378 -179.7643 -3.2321 176.8606 179.793 -0.1143 -177.1885 1.6416 -0.3636 178.4664 -179.4429 0.0728 0.4645 179.9802 0.468 179.9637 -178.3371 1.1586 179.7431 0.2184 -0.3579 -179.8826 179.7917 0.285 -0.1067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.5810609999999 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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 H 1S 2S 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 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 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 P 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 H 1S|2S|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 0.74383 1.22403 0.97463 1.00955 1.09331 0.91892 1.80238 1.78364 1.80241 0.22674 0.22833 0.22740 0.92553 0.68675 0.91860 0.90520 0.53179 0.94968 0.74110 1.22727 0.97817 1.00921 1.07728 0.91773 1.80452 1.80346 1.78770 0.21027 0.21048 0.21278 0.77151 0.75789 0.56622 0.85389 0.83099 0.37155 0.74223 1.22733 0.95366 1.02633 1.01838 0.39652 1.82900 1.82997 1.83406 0.16612 0.16565 0.16169 0.54279 0.55724 0.65411 0.41529 0.37694 0.28990 1.13211 0.85961 0.91832 0.92464 1.01228 1.24672 1.25862 0.23376 0.45858 0.46124 1.13222 0.85955 0.92787 0.92146 1.15409 1.05166 1.27605 0.40202 0.25719 0.46182 1.13221 0.85957 0.92520 0.92586 1.20537 1.07913 1.20130 0.43272 0.27472 0.42599 1.13268 0.85888 0.98609 0.91997 1.33685 0.93982 1.04297 0.42129 0.19627 0.36131 1.13267 0.85888 0.98580 0.92031 1.17364 1.10269 1.04371 0.33197 0.28689 0.36188 1.15952 0.83051 0.89770 0.58264 1.02429 0.96522 0.98394 0.16856 0.05744 0.30503 1.17437 0.81392 0.77919 0.20518 0.76010 0.96786 0.83709 -0.08623 -0.21035 0.16506 1.17428 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-1124.7512 -1074.7019 -389.2985 67.8357 -67.9505 36.1131 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 0 288.5810609999999 AuxInfo=1/0/N:16,17,15,12,14,13,11,10,1,9,7,8,5,6,4,3,2/E:(1,2)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,16.4,17.1/rA:26ClS1P4OOOO1O1NC3C3C3C3C3C3CCHHHHHHHHH/rB:;s2;s3;s3;s3;;;s7s8;s4;s1s10;s10;s9;s11s13;s12s13;s5;s6;s12;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.275532 0.000000 4.485295 2.053073 0.000000 2.981292 3.268215 1.760297 0.000000 4.854717 3.252437 1.713485 2.617394 0.000000 5.617858 3.250755 1.719133 2.636753 2.643695 0.000000 6.413754 7.511984 7.403860 6.391708 8.886898 7.431163 0.000000 5.328489 7.881123 7.699121 6.367424 8.950582 8.119840 2.282637 0.000000 5.263471 7.066615 6.872022 5.672499 8.242152 7.126071 1.291431 1.291359 0.000000 2.795199 3.737023 2.791247 1.395405 3.977491 3.396322 5.015617 5.014568 4.279268 0.000000 1.806589 4.686274 3.967577 2.409584 4.911826 4.777211 4.790304 4.165153 3.765340 1.419702 0.000000 4.114877 3.984771 3.300350 2.465500 4.773950 3.349799 4.178959 4.802291 3.778412 1.416732 2.452705 0.000000 4.085594 5.773464 5.424230 4.191345 6.763567 5.747467 2.376309 2.378766 1.481456 2.797818 2.414700 2.423990 0.000000 2.779331 5.640020 5.166976 3.703290 6.262081 5.808320 3.645300 2.764296 2.487694 2.454040 1.401688 2.840948 1.412300 0.000000 4.634374 5.060135 4.666818 3.737827 6.152789 4.693883 2.774918 3.652622 2.496411 2.446565 2.827846 1.404817 1.411941 2.472692 0.000000 4.659154 3.679440 2.752663 3.314055 1.487155 4.062071 9.551151 9.306186 8.763952 4.601862 5.193933 5.642472 7.308289 6.572283 6.933525 0.000000 7.033792 3.700014 2.754079 4.063312 3.361196 1.486942 8.487558 9.389587 8.326211 4.811197 6.204765 4.590214 7.012179 7.191342 5.842327 4.755982 0.000000 4.963011 3.751134 3.000252 2.703058 4.532949 2.594355 4.855072 5.782440 4.672336 2.167874 3.437218 1.094373 3.426454 3.934844 2.179719 5.614833 3.669357 0.000000 2.938999 6.508467 6.101721 4.591904 7.076606 6.841955 3.972113 2.423160 2.689909 3.454212 2.184524 3.933260 2.175129 1.092575 3.454532 7.222614 8.241493 5.027252 0.000000 5.726423 5.618373 5.354127 4.644654 6.912069 5.130602 2.433570 3.978067 2.696417 3.447511 3.919850 2.186053 2.169957 3.451318 1.092411 7.798961 6.093839 2.540983 4.339071 0.000000 5.500494 4.629790 3.634124 4.227392 2.056716 4.682518 10.560427 10.302912 9.771375 5.568301 6.155733 6.597173 8.308014 7.549875 7.916335 1.099168 5.197964 6.505692 8.175754 8.768901 0.000000 5.034311 3.187637 2.945011 3.777453 2.143155 4.422957 9.677413 9.463604 8.918551 4.920748 5.498123 5.879027 7.499983 6.808967 7.119495 1.105079 4.962280 5.843347 7.449549 7.949822 1.811058 0.000000 3.721068 4.081335 3.078520 3.024660 2.130410 4.467548 9.123709 8.651357 8.229490 4.204132 4.529418 5.425933 6.801898 5.906252 6.622902 1.103046 5.417426 5.603339 6.447737 7.577031 1.811145 1.816697 0.000000 7.642801 4.625600 3.636039 4.670933 4.291301 2.057567 8.450649 9.546951 8.420149 5.246458 6.659521 4.799129 7.190883 7.527129 5.930141 5.738301 1.099322 3.778733 8.600797 6.025920 6.148101 6.020478 6.331285 0.000000 7.315241 3.196236 2.933667 4.430818 3.783604 2.143942 8.470888 9.445558 8.364116 5.052900 6.425799 4.739977 7.099895 7.345126 5.911003 5.013384 1.105284 3.822542 8.394015 6.097571 5.545886 4.975830 5.724002 1.811031 0.000000 7.381301 4.149863 3.093313 4.481717 3.107996 2.130940 9.466272 10.234459 9.225307 5.454714 6.790973 5.451559 7.859800 7.895072 6.767498 4.443502 1.102733 4.614337 8.908093 7.100766 4.665005 4.710228 5.236459 1.809326 1.816379 0.000000 0.5646085 0.1873351 0.1572376 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 203 204 204 204 204 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 8778 NPrTT= 43159 LenC2= 7350 LenP2D= 22486. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 4.50D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 203 203 203 203 203 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1938.72025129315 -1938.73140757082 -0.011156277669 -1939.16359145840 -0.432183887578 -1939.09118619927 0.072405259121 -1939.14180602850 -0.050619829222 -1939.20943839295 -0.067632364450 -1939.21378886756 -0.004350474617 -1939.21467225843 -0.000883390862 -1939.21469864388 -0.000026385451 -1939.21470320563 -0.000004561754 -1939.21495498769 -0.000251782063 -1939.21495600397 -0.000001016275 -1939.21495456432 0.000001439644 -1939.21495615332 -0.000001588990 -1939.21495628884 -0.000000135525 -1939.21495629688 -0.000000008043 -1939.21495629725 -0.000000000365 -1939.21495629735 -0.000000000100 -1939.21495629737 -0.000000000022 -1939.21495630 19 1.934357977244e+03 -7.893460684257e+03 2.364390255569e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882001. IVT= 155978 IEndB= 155978 NGot= 402653184 MDV= 147602876 LenX= 147602876 LenY= 147557491 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.27995114e+00 -1.51522729e-02 -4.61395981e-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 17 16 15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.013735372 0.035354116 -0.001703536 -0.003716107 -0.011794652 0.048373163 0.017146854 -0.014420604 0.026662818 -0.026410222 0.045339773 -0.027715045 0.029084764 -0.003292447 -0.029106542 -0.020740701 -0.009343043 -0.038116551 -0.007449020 -0.050696043 0.001817302 -0.027598134 0.043881831 0.000913164 -0.003818735 0.000227366 0.000408130 0.005351534 -0.011802823 0.000950984 -0.013848591 -0.014806038 0.000657974 -0.016935708 -0.012438208 0.001942720 0.025561604 0.004007847 -0.001933431 -0.004141346 0.012953942 -0.000852461 0.006102906 -0.016464416 -0.000233387 0.007176063 0.028203748 0.008170509 0.018823352 -0.023363240 0.002180164 0.007730520 -0.001268688 -0.001621922 -0.004706695 0.000604859 0.000421720 -0.006489509 -0.001857454 0.000600674 0.004445739 -0.001620443 -0.003253305 0.000602209 0.002266310 0.009722036 -0.005788818 0.006013865 -0.001377495 -0.002163256 0.000071907 -0.005715860 0.000008762 -0.005775517 0.006982319 0.008037162 0.000018053 0.001825857 0.050696043 0.016874605 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1939.25558066490 -1939.25559303460 -0.000012369698 -1939.25559234998 0.000000684614 -1939.25559312270 -0.000000772719 -1939.25559312341 -0.000000000705 -1939.25559312914 -0.000000005732 -1939.25559313210 -0.000000002962 -1939.25559313214 -0.000000000042 -1939.25559313217 -0.000000000025 -1939.25559313 9 1.932588570751e+03 -7.786480697330e+03 2.312467813230e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882001. IVT= 155978 IEndB= 155978 NGot= 402653184 MDV= 147602876 LenX= 147602876 LenY= 147557491 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= 22578 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 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 -100.728603 -88.093113 -76.543048 -18.840741 -18.828881 -18.826516 -18.807049 -18.807012 -14.218690 -10.020989 -10.001697 -9.989987 -9.975853 -9.972080 -9.958271 -9.954045 -9.951742 -9.207388 -7.693642 -7.033632 -7.019356 -7.018627 -6.511879 -5.720142 -5.706339 -5.705930 -4.728411 -4.727837 -4.727742 -1.116630 -1.020989 -0.981930 -0.962846 -0.961397 -0.845834 -0.802605 -0.752468 -0.723942 -0.710350 -0.670049 -0.655812 -0.654581 -0.602332 -0.576709 -0.544879 -0.514848 -0.497486 -0.490713 -0.477612 -0.476183 -0.447516 -0.440701 -0.436954 -0.432060 -0.426444 -0.422657 -0.420608 -0.416683 -0.402414 -0.399006 -0.368148 -0.352452 -0.332486 -0.322722 -0.319707 -0.318138 -0.290450 -0.287602 -0.286357 -0.275611 -0.263672 -0.263622 -0.250890 -0.245250 -0.242087 -0.239872 -0.146160 -0.108102 -0.081075 -0.065527 -0.048340 -0.043385 -0.032947 0.001786 0.047439 0.057466 0.064149 0.073081 0.094535 0.098381 0.106451 0.119731 0.128358 0.140464 0.148359 0.153243 0.155532 0.158644 0.161478 0.182006 0.190684 0.198764 0.212700 0.220058 0.226518 0.230459 0.239330 0.247700 0.275562 0.281610 0.285108 0.298201 0.301462 0.307434 0.310423 0.331121 0.344516 0.355348 0.362670 0.367823 0.369458 0.381892 0.393349 0.416627 0.424589 0.444539 0.459486 0.461832 0.477734 0.501582 0.509314 0.511419 0.524526 0.538549 0.543495 0.558657 0.573019 0.585689 0.588211 0.600163 0.615782 0.628657 0.653413 0.659705 0.663689 0.678919 0.685503 0.714193 0.721845 0.722515 0.735551 0.765952 0.793484 0.814511 0.835203 0.847812 0.871206 0.874535 0.886709 0.895663 0.905721 0.945104 0.957743 0.963675 0.984585 1.013889 1.035488 1.047402 1.053549 1.064572 1.090675 1.102072 1.142564 1.197370 1.224098 1.274517 1.359528 1.400953 1.481723 1.531347 1.580198 1.734412 1.745425 4.541127 4.664318 4.683801 5.103511 5.112038 5.172898 5.854873 5.887882 5.891338 6.201222 7.256368 8.799959 22.202237 22.462798 22.470341 22.488015 22.539777 22.589601 22.658165 22.731252 31.335773 41.396177 41.435863 41.452687 41.527427 41.550376 166.560382 191.442329 217.703571 137.016898 121.096276 106.133182 29.115863 29.117730 29.117638 29.116580 29.117015 22.046842 15.956656 15.955323 15.954668 15.959268 15.959154 15.953589 15.954377 15.954119 21.398428 18.392977 20.478755 20.497939 20.498497 15.610110 17.448272 17.469723 17.470177 14.676653 14.676170 14.676189 2.496092 2.514639 2.635406 2.687596 2.817149 1.837878 2.364078 1.993003 2.134022 2.091778 2.026496 2.025190 1.700495 1.670817 2.189926 1.891190 1.898539 2.324027 1.699464 1.718118 1.697340 1.901579 2.380423 1.442272 1.484281 1.303607 1.517044 1.460923 1.403031 1.689471 1.559903 1.722788 1.792051 1.997204 2.073425 1.734686 2.242903 2.448449 2.127142 2.164036 2.385679 1.822472 2.184550 1.860760 2.582364 1.875501 1.905435 2.482378 3.244611 1.564595 2.273233 2.454454 2.586439 2.597559 2.446092 2.024397 3.004023 2.021353 2.390162 1.503087 1.522019 1.418452 1.990669 1.516640 1.785565 1.204813 2.334483 1.245808 1.321289 1.555688 1.438824 2.505717 1.655857 1.461634 1.565681 1.381740 1.235392 1.397591 2.179973 1.887206 1.609391 2.024758 1.628093 1.729404 1.496752 1.752174 1.989736 1.771947 1.900915 2.348018 1.723412 2.124601 2.013771 2.142545 2.207496 2.243497 2.248543 2.017961 2.174228 2.457844 2.368546 2.493092 2.232834 2.604232 2.576999 2.341168 2.963056 2.843801 2.593082 2.436970 2.638107 2.807505 2.689518 2.712181 2.910851 2.520819 2.803483 2.733034 2.604650 2.587167 2.639592 2.502943 2.762342 2.897461 2.293240 2.731720 2.799098 2.804900 2.790396 2.887570 2.711297 2.706782 2.703977 2.811307 2.940309 2.910381 3.021786 2.765510 2.688506 2.623936 2.733516 2.992046 3.189250 3.269091 3.121353 2.868694 2.815394 4.020681 3.109576 4.801887 4.833985 5.154232 5.383547 5.378312 11.817100 11.476192 11.478673 13.835522 13.834274 13.797568 16.519714 16.574203 16.539589 25.351192 29.512013 34.868851 57.408719 57.391421 57.390945 57.408384 57.407419 57.394102 57.398284 57.383961 80.066744 105.852153 105.851175 105.847805 105.842998 105.838324 431.439903 494.969293 561.941854 1.932588570751D+03 PT3231.500S 2017-04-22T20:34:05.000+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 Cl S P O O O O O N C C C C C C C C H H H H H H H H H 0.047301 -0.132017 0.812795 -0.505877 -0.443933 -0.462075 -0.196132 -0.198451 0.025163 0.593807 -0.351516 -0.264862 0.437216 -0.376745 -0.399212 -0.495107 -0.481672 0.301318 0.314349 0.294190 0.248724 0.239041 0.252550 0.250995 0.243155 0.246995 0.00000 -18.82652 -18.80705 -18.80701 -14.21869 -10.02099 -10.00170 -9.98999 -9.97585 -9.97208 -9.95827 -9.95405 -9.95174 -9.20739 -7.69364 -7.03363 -7.01936 -7.01863 -6.51188 -5.72014 -5.70634 -5.70593 -4.72841 -4.72784 -4.72774 -1.11663 -1.02099 -0.98193 -0.96285 -0.96140 -0.84583 -0.80260 -0.75247 -0.72394 -0.71035 -0.67005 -0.65581 -0.65458 -0.60233 -0.57671 -0.54488 -0.51485 -0.49749 -0.49071 -0.47761 -0.47618 -0.44752 -0.44070 -0.43695 -0.43206 -0.42644 -0.42266 -0.42061 -0.41668 -0.40241 -0.39901 -0.36815 -0.35245 -0.33249 -0.32272 -0.31971 -0.31814 -0.29045 -0.28760 -0.28636 -0.27561 -0.26367 -0.26362 -0.25089 -0.24525 -0.24209 -0.23987 -0.14616 -0.10810 -0.08107 -0.06553 -0.04834 -0.04339 -0.03295 0.00179 0.04744 0.05747 0.06415 0.07308 0.09454 0.09838 0.10645 0.11973 0.12836 0.14046 0.14836 0.15324 0.15553 0.15864 0.16148 0.18201 0.19068 0.19876 0.21270 0.22006 0.22652 0.23046 0.23933 0.24770 0.27556 0.28161 0.28511 0.29820 0.30146 0.30743 0.31042 0.33112 0.34452 0.35535 0.36267 0.36782 0.36946 0.38189 0.39335 0.41663 0.42459 0.44454 0.45949 0.46183 0.47773 0.50158 0.50931 0.51142 0.52453 0.53855 0.54350 0.55866 0.57302 0.58569 0.58821 0.60016 0.61578 0.62866 0.65341 0.65970 0.66369 0.67892 0.68550 0.71419 0.72185 0.72252 0.73555 0.76595 0.79348 0.81451 0.83520 0.84781 0.87121 0.87454 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 H 1S 2S 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 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 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 P 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 H 1S|2S|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 0.74384 1.22400 0.97483 1.00995 1.09385 0.92225 1.80134 1.78334 1.80253 0.22717 0.22876 0.22766 0.90827 0.67737 0.91698 0.91131 0.57893 0.96590 0.74116 1.22719 0.97917 1.00873 1.08941 0.91529 1.80443 1.80408 1.78413 0.21083 0.21088 0.21385 0.76244 0.75828 0.50813 0.89397 0.88690 0.38691 0.74235 1.22716 0.95593 1.02499 1.03782 0.45266 1.82710 1.82798 1.83107 0.16668 0.16632 0.16279 0.51272 0.52536 0.60446 0.39948 0.36345 0.30327 1.13238 0.85934 0.94052 0.93994 0.97658 1.23262 1.21031 0.24609 0.47018 0.46571 1.13247 0.85933 0.94612 0.94554 1.14430 1.04238 1.20226 0.42963 0.30200 0.45064 1.13247 0.85933 0.94520 0.94860 1.17115 1.04841 1.16915 0.43180 0.31224 0.44885 1.13277 0.85882 0.99195 0.92976 1.32481 0.91564 1.04422 0.42733 0.20664 0.37169 1.13277 0.85882 0.99192 0.92972 1.19261 1.05117 1.04107 0.35610 0.27951 0.36969 1.15966 0.83047 0.89478 0.64523 1.00162 0.94428 0.96333 0.17567 0.05302 0.31100 1.17444 0.81397 0.77644 0.27859 0.76153 0.94868 0.81891 -0.06485 -0.16823 0.17242 1.17443 0.81393 0.73958 0.72319 0.92963 0.78116 0.84466 0.06877 -0.05843 0.25310 1.17435 0.81409 0.75363 0.53805 0.93436 0.91536 0.77889 0.03934 0.06427 0.23846 1.17438 0.81403 0.76833 0.35779 0.78054 0.94512 0.85234 -0.07255 -0.25790 0.22229 1.17436 0.81403 0.75476 0.54929 0.92417 0.94049 0.75911 0.11288 0.13433 0.19763 1.17438 0.81406 0.75596 0.56333 0.91399 0.95643 0.74492 0.08863 0.13289 0.20960 1.17439 0.81438 0.75198 0.67919 0.97223 0.72131 0.92768 0.19989 0.07302 0.16333 1.17439 0.81439 0.75186 0.67733 0.83278 0.80733 0.98074 0.12852 0.11922 0.18802 0.50680 0.20914 0.50089 0.18603 0.50504 0.20360 0.51069 0.23875 0.50824 0.24987 0.50997 0.23445 0.51066 0.23792 0.50813 0.24971 0.51098 0.23758 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 Cl S P O O O O O N C C C C C C C C H H H H H H H H H 0.001726 -0.185793 0.868434 -0.473667 -0.454678 -0.467195 -0.203628 -0.203373 0.020935 0.488090 -0.270028 -0.250801 0.415628 -0.361047 -0.354171 -0.477407 -0.474578 0.284057 0.313079 0.291358 0.250559 0.241889 0.255578 0.251422 0.242168 0.251442 0.00000 2.62160046e+00 -2.76611984e-01 -2.04377329e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.6634 -0.7031 -0.5195 6.7205 -130.0057 -108.6818 -127.1397 -4.5122 2.0002 4.3113 -8.0633 13.2606 -5.1973 -4.5122 2.0002 4.3113 118.0119 -53.8490 -51.7608 15.4618 9.2540 -26.2128 -63.7500 -12.1787 -21.8988 12.3686 -6657.8710 -1687.5711 -616.1950 3.2932 -80.2522 17.5042 51.9021 -146.4494 23.8922 -1154.0826 -1152.6148 -407.3420 63.1730 -59.4553 29.1581 0 -1939.2555931 6.774E-9 3.682E-5 -5.9948877,9.8589166,-3.8640289,-3.3546783,1.4870689,3.2053229 C01 [X(C8H9Cl1N1O5P1S1)] 2.6216005 -0.276612 -0.2043773 @ -0.000004416 -0.000015652 -0.000012814 -0.000008654 0.000039193 -0.000104857 0.000110605 -0.000084268 0.000163164 -0.000051356 0.000088553 -0.000065812 -0.000043050 0.000023666 0.000014962 -0.000028410 -0.000003458 0.000028967 -0.000013943 -0.000063914 0.000012776 -0.000035300 0.000055884 0.000007135 0.000084428 0.000015768 -0.000027931 -0.000019198 -0.000048896 0.000002092 -0.000003488 0.000036326 -0.000005450 -0.000016673 -0.000009102 0.000003533 -0.000025966 -0.000004259 0.000006839 0.000007828 0.000007642 -0.000005544 0.000010663 -0.000010265 0.000002523 0.000021570 -0.000029863 -0.000029890 0.000034367 -0.000008718 -0.000012769 0.000008370 0.000006519 0.000006572 -0.000006925 -0.000004436 -0.000009037 -0.000008620 0.000002245 0.000009937 -0.000000947 -0.000001603 -0.000007149 -0.000002767 0.000010977 -0.000007403 0.000001131 -0.000000456 -0.000008140 -0.000001053 -0.000001738 0.000015941 -0.000003491 -0.000000824 0.000008764 -0.000004706 0.000000681 0.000013591 288.5810609999999 AuxInfo=1/0/N:16,17,15,12,14,13,11,10,1,9,7,8,5,6,4,3,2/E:(1,2)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,16.4,17.1/rA:26ClS1P4OOOO1O1NC3C3C3C3C3C3CCHHHHHHHHH/rB:;s2;s3;s3;s3;;;s7s8;s4;s1s10;s10;s9;s11s13;s12s13;s5;s6;s12;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000017168 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H9ClNO5PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.5810609999999 0 1 AuxInfo=1/0/N:16,17,15,12,14,13,11,10,1,9,7,8,5,6,4,3,2/E:(1,2)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,16.4,17.1/rA:26ClS1P4OOOO1O1NC3C3C3C3C3C3CCHHHHHHHHH/rB:;s2;s3;s3;s3;;;s7s8;s4;s1s10;s10;s9;s11s13;s12s13;s5;s6;s12;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1465.inp" -scrdir="/scratch/" chk=000017168-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 000017168 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 35 32 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 30.9737634 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 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 (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| 0.000233 0.000052 0.112415 0.033280 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.303988e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1602.1687784315 212 480 212 76 76 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 26 26 26 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 0 288.5810609999999 AuxInfo=1/0/N:16,17,15,12,14,13,11,10,1,9,7,8,5,6,4,3,2/E:(1,2)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,16.4,17.1/rA:26ClS1P4OOOO1O1NC3C3C3C3C3C3CCHHHHHHHHH/rB:;s2;s3;s3;s3;;;s7s8;s4;s1s10;s10;s9;s11s13;s12s13;s5;s6;s12;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.275532 0.000000 4.485295 2.053072 0.000000 2.981292 3.268214 1.760296 0.000000 4.854717 3.252436 1.713484 2.617393 0.000000 5.617859 3.250754 1.719133 2.636754 2.643694 0.000000 6.413754 7.511984 7.403859 6.391708 8.886898 7.431163 0.000000 5.328489 7.881123 7.699121 6.367424 8.950581 8.119840 2.282637 0.000000 5.263471 7.066616 6.872022 5.672500 8.242152 7.126071 1.291430 1.291359 0.000000 2.795199 3.737023 2.791246 1.395405 3.977490 3.396322 5.015617 5.014569 4.279269 0.000000 1.806589 4.686273 3.967576 2.409585 4.911825 4.777211 4.790303 4.165153 3.765340 1.419702 0.000000 4.114878 3.984771 3.300350 2.465501 4.773950 3.349800 4.178959 4.802292 3.778413 1.416732 2.452705 0.000000 4.085594 5.773465 5.424230 4.191346 6.763567 5.747468 2.376308 2.378766 1.481456 2.797819 2.414701 2.423990 0.000000 2.779331 5.640020 5.166976 3.703291 6.262081 5.808320 3.645300 2.764296 2.487694 2.454040 1.401688 2.840948 1.412300 0.000000 4.634374 5.060135 4.666818 3.737827 6.152788 4.693883 2.774918 3.652622 2.496412 2.446565 2.827846 1.404817 1.411941 2.472692 0.000000 4.659154 3.679440 2.752663 3.314055 1.487155 4.062071 9.551151 9.306186 8.763953 4.601862 5.193933 5.642473 7.308290 6.572284 6.933525 0.000000 7.033792 3.700014 2.754079 4.063312 3.361196 1.486942 8.487558 9.389587 8.326211 4.811197 6.204765 4.590214 7.012179 7.191342 5.842327 4.755982 0.000000 4.963012 3.751134 3.000252 2.703059 4.532948 2.594356 4.855072 5.782440 4.672336 2.167875 3.437218 1.094373 3.426455 3.934844 2.179719 5.614834 3.669357 0.000000 2.938998 6.508467 6.101721 4.591904 7.076605 6.841954 3.972113 2.423160 2.689909 3.454212 2.184523 3.933259 2.175130 1.092574 3.454532 7.222614 8.241492 5.027252 0.000000 5.726422 5.618373 5.354127 4.644655 6.912068 5.130602 2.433570 3.978067 2.696417 3.447511 3.919849 2.186052 2.169956 3.451318 1.092411 7.798961 6.093839 2.540982 4.339071 0.000000 5.500494 4.629789 3.634123 4.227391 2.056716 4.682518 10.560426 10.302912 9.771375 5.568301 6.155733 6.597173 8.308014 7.549875 7.916335 1.099167 5.197963 6.505692 8.175754 8.768900 0.000000 5.034311 3.187636 2.945010 3.777452 2.143154 4.422956 9.677412 9.463604 8.918551 4.920747 5.498123 5.879027 7.499983 6.808967 7.119495 1.105079 4.962280 5.843347 7.449548 7.949821 1.811058 0.000000 3.721069 4.081336 3.078520 3.024660 2.130410 4.467548 9.123709 8.651357 8.229491 4.204132 4.529418 5.425934 6.801899 5.906253 6.622902 1.103046 5.417426 5.603339 6.447737 7.577031 1.811144 1.816698 0.000000 7.642801 4.625601 3.636040 4.670933 4.291301 2.057567 8.450649 9.546951 8.420149 5.246457 6.659521 4.799129 7.190883 7.527130 5.930141 5.738301 1.099322 3.778733 8.600796 6.025920 6.148101 6.020478 6.331285 0.000000 7.315241 3.196235 2.933668 4.430818 3.783604 2.143942 8.470888 9.445559 8.364117 5.052900 6.425799 4.739977 7.099896 7.345127 5.911003 5.013384 1.105284 3.822542 8.394015 6.097571 5.545885 4.975829 5.724002 1.811032 0.000000 7.381302 4.149862 3.093313 4.481717 3.107996 2.130940 9.466272 10.234459 9.225308 5.454714 6.790974 5.451559 7.859801 7.895072 6.767498 4.443502 1.102733 4.614338 8.908093 7.100766 4.665005 4.710228 5.236459 1.809326 1.816379 0.000000 C8H9ClNO5PS 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 0 288.5810609999999 AuxInfo=1/0/N:16,17,15,12,14,13,11,10,1,9,7,8,5,6,4,3,2/E:(1,2)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,16.4,17.1/rA:26ClS1P4OOOO1O1NC3C3C3C3C3C3CCHHHHHHHHH/rB:;s2;s3;s3;s3;;;s7s8;s4;s1s10;s10;s9;s11s13;s12s13;s5;s6;s12;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5646086 0.1873351 0.1572376 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= 8778 NPrTT= 43159 LenC2= 7350 LenP2D= 22486. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 4.50D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 202 203 203 203 203 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1938.74005766160 -1938.91879227319 -0.178734611590 -1939.17862633634 -0.259834063146 -1939.07956188746 0.099064448875 -1939.13725328462 -0.057691397160 -1939.24783333988 -0.110580055257 -1939.25301515966 -0.005181819779 -1939.25550376004 -0.002488600387 -1939.25570458601 -0.000200825971 -1939.25571084517 -0.000006259161 -1939.25571302582 -0.000002180642 -1939.25556163162 0.000151394199 -1939.25556217385 -0.000000542237 -1939.25556062155 0.000001552303 -1939.25556225494 -0.000001633390 -1939.25556237588 -0.000000120942 -1939.25556237876 -0.000000002874 -1939.25556237907 -0.000000000318 -1939.25556237916 -0.000000000089 -1939.25556237915 0.000000000011 -1939.25556237915 0.000000000003 -1939.25556238 21 1.932588859610e+03 -7.786481596584e+03 2.312468396164e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882345. IVT= 156322 IEndB= 156322 NGot= 402653184 MDV= 147602532 LenX= 147602532 LenY= 147557147 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= 22578 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259734022. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.28D-14 1.23D-09 XBig12= 5.98D+02 1.40D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.28D-14 1.23D-09 XBig12= 6.46D+02 7.81D+00. 78 vectors produced by pass 2 Test12= 1.28D-14 1.23D-09 XBig12= 1.77D+00 1.63D-01. 78 vectors produced by pass 3 Test12= 1.28D-14 1.23D-09 XBig12= 2.61D-03 5.35D-03. 69 vectors produced by pass 4 Test12= 1.28D-14 1.23D-09 XBig12= 6.59D-07 1.17D-04. 19 vectors produced by pass 5 Test12= 1.28D-14 1.23D-09 XBig12= 5.75D-11 8.60D-07. 3 vectors produced by pass 6 Test12= 1.28D-14 1.23D-09 XBig12= 1.19D-14 1.90D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 403 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.431 11.620 176.561 -6.274 -0.196 110.797 412.933 22.497 402.681 -30.147 -11.740 255.966 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1386.100S 2017-04-22T20:40:07.000+02:00 -100.72861 -88.09308 -76.54303 -18.84073 -18.82888 -18.82651 -18.80705 -18.80701 -14.21869 -10.02099 -10.00170 -9.98999 -9.97585 -9.97208 -9.95827 -9.95404 -9.95174 -9.20740 -7.69361 -7.03364 -7.01936 -7.01864 -6.51187 -5.72011 -5.70630 -5.70590 -4.72840 -4.72782 -4.72773 -1.11663 -1.02099 -0.98193 -0.96284 -0.96140 -0.84584 -0.80261 -0.75247 -0.72394 -0.71035 -0.67004 -0.65581 -0.65458 -0.60233 -0.57671 -0.54488 -0.51485 -0.49748 -0.49071 -0.47761 -0.47618 -0.44751 -0.44070 -0.43695 -0.43206 -0.42644 -0.42266 -0.42061 -0.41668 -0.40241 -0.39900 -0.36815 -0.35245 -0.33248 -0.32272 -0.31971 -0.31813 -0.29046 -0.28760 -0.28635 -0.27561 -0.26367 -0.26362 -0.25088 -0.24525 -0.24207 -0.23986 -0.14616 -0.10810 -0.08107 -0.06552 -0.04834 -0.04339 -0.03294 0.00179 0.04743 0.05747 0.06415 0.07309 0.09454 0.09838 0.10645 0.11973 0.12835 0.14046 0.14835 0.15324 0.15553 0.15863 0.16147 0.18202 0.19068 0.19878 0.21270 0.22006 0.22651 0.23045 0.23935 0.24770 0.27557 0.28161 0.28510 0.29820 0.30146 0.30743 0.31042 0.33112 0.34449 0.35535 0.36268 0.36783 0.36947 0.38191 0.39335 0.41663 0.42458 0.44457 0.45952 0.46184 0.47776 0.50159 0.50932 0.51142 0.52452 0.53857 0.54349 0.55868 0.57304 0.58568 0.58820 0.60017 0.61579 0.62868 0.65340 0.65971 0.66369 0.67892 0.68547 0.71419 0.72185 0.72252 0.73555 0.76595 0.79348 0.81451 0.83519 0.84781 0.87120 0.87453 0.88671 0.89567 0.90573 0.94510 0.95774 0.96368 0.98459 1.01391 1.03549 1.04741 1.05354 1.06457 1.09068 1.10209 1.14257 1.19739 1.22411 1.27453 1.35953 1.40095 1.48172 1.53135 1.58020 1.73441 1.74542 4.54114 4.66432 4.68381 5.10354 5.11207 5.17291 5.85486 5.88787 5.89130 6.20123 7.25640 8.79994 22.20224 22.46280 22.47034 22.48802 22.53978 22.58960 22.65816 22.73125 31.33577 41.39618 41.43586 41.45269 41.52743 41.55038 166.56040 191.44236 217.70356 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 Cl S P O O O O O N C C C C C C C C H H H H H H H H H 0.001694 -0.185857 0.868605 -0.473701 -0.454732 -0.467178 -0.203620 -0.203368 0.020926 0.488165 -0.269938 -0.250950 0.415598 -0.361042 -0.354157 -0.477456 -0.474624 0.284100 0.313076 0.291357 0.250569 0.241891 0.255589 0.251436 0.242169 0.251448 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 Cl S P O O O O O N C C C C C C C C 0.001694 -0.185857 0.868605 -0.473701 -0.454732 -0.467178 -0.203620 -0.203368 0.020926 0.488165 -0.269938 0.033150 0.415598 -0.047967 -0.062801 0.270593 0.270430 0.00000 2.62254415e+00 -1.73110835e-01 -2.89156715e-01 2.36431183e+02 1.16203852e+01 1.76561333e+02 -6.27436670e+00 -1.95668960e-01 1.10796692e+02 -7.4607 -2.9601 -0.0006 0.0027 0.0034 7.3991 18.0085 28.2341 39.7554 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.5874 28.1246 39.7516 48.6487 59.0927 79.7017 98.0705 108.9567 113.5857 127.0176 149.6214 161.1480 167.0465 197.7547 226.0317 242.2191 279.1600 312.1520 335.4277 358.4189 377.8030 398.5360 444.6250 448.6513 496.4746 531.3407 544.6902 595.8832 645.4938 685.9537 692.4599 700.8864 705.9164 725.3586 797.7270 845.8418 862.8292 919.9382 951.2636 965.1344 981.8692 1030.5785 1099.0602 1113.7799 1115.8723 1131.3645 1132.2589 1137.9270 1210.4276 1225.1014 1254.0202 1359.3864 1395.0429 1406.6056 1423.4402 1424.6154 1456.0981 1458.1876 1462.6641 1469.5547 1470.2236 1583.1341 1593.0381 2990.6457 2991.1658 3099.3469 3099.4073 3140.1017 3141.7796 3162.1498 3189.4167 3192.5525 7.5895 6.9927 4.5117 3.5381 16.1809 4.5639 7.0197 1.0863 1.9017 1.6975 4.7863 11.3161 5.7119 8.0477 9.3501 6.3305 9.6184 8.8294 10.1339 7.0330 7.9391 8.0073 5.4550 5.0231 11.6512 5.0134 6.1385 9.7778 8.5032 6.2266 10.3990 12.1621 11.9488 4.6455 9.7005 1.4439 8.0722 1.4352 11.5858 11.2843 1.3424 2.8812 3.3136 1.2404 1.2415 1.2956 1.2938 1.2829 7.0250 3.8822 1.4917 6.5337 11.6098 5.2261 1.1220 1.1214 1.0528 1.0809 2.5230 1.0590 1.0522 8.5103 7.3656 1.0300 1.0300 1.1050 1.1052 1.1041 1.1039 1.0911 1.0928 1.0956 0.0014 0.0033 0.0042 0.0049 0.0333 0.0171 0.0398 0.0076 0.0145 0.0161 0.0631 0.1731 0.0939 0.1854 0.2815 0.2188 0.4416 0.5069 0.6718 0.5323 0.6677 0.7493 0.6354 0.5957 1.6921 0.8339 1.0730 2.0456 2.0874 1.7262 2.9379 3.5201 3.5082 1.4401 3.6371 0.6087 3.5407 0.7156 6.1770 6.1930 0.7625 1.8030 2.3582 0.9066 0.9108 0.9771 0.9773 0.9788 6.0642 3.4330 1.3821 7.1137 13.3122 6.0922 1.3395 1.3409 1.3151 1.3541 3.1802 1.3475 1.3400 12.5669 11.0131 5.4279 5.4298 6.2537 6.2551 6.4140 6.4201 6.4278 6.5496 6.5795 0.1709 1.0996 2.2343 3.3943 0.0100 6.3355 3.8836 0.3109 0.8765 1.4968 3.2689 4.8004 0.1122 0.6204 10.4384 9.1193 13.7953 9.4562 3.0089 10.6724 8.4438 6.4421 2.5804 14.9298 11.3093 2.8000 30.3267 57.7423 89.5921 4.7929 75.4360 167.8467 111.8913 17.7252 72.3550 35.1120 173.7926 28.0843 237.4824 145.0718 1.0915 45.4284 28.3578 0.0621 0.6342 0.9966 0.3910 24.1323 371.5077 367.9452 1.3802 39.0332 33.2494 93.6569 3.7946 6.0212 10.3303 10.6541 127.3814 21.2253 17.0624 12.5021 105.4788 49.5376 27.6962 24.0081 11.9321 8.7787 10.2023 0.0502 8.9142 3.9727 17 16 15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.01 -0.02 0.23 0.06 0.20 0.04 -0.01 0.02 0.00 -0.01 0.00 -0.02 0.00 -0.07 -0.15 -0.08 -0.08 0.11 -0.02 -0.02 -0.19 0.00 -0.03 0.02 -0.01 -0.02 -0.07 -0.01 -0.01 -0.02 0.00 -0.02 0.08 -0.02 0.00 -0.13 -0.01 -0.02 -0.05 0.00 -0.02 0.06 -0.02 -0.01 -0.14 0.10 -0.03 -0.26 -0.10 -0.10 0.16 -0.02 0.01 -0.20 0.01 -0.03 0.14 -0.02 -0.01 -0.23 0.06 -0.08 -0.38 0.22 0.04 -0.26 0.10 -0.02 -0.21 -0.14 -0.15 0.25 -0.07 0.00 0.20 -0.10 -0.14 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