Gaussian 09 GINC-KIMIK2076 CBGUSER 000208189 EM64L-G09RevD.01 10-Nov-2017 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 165.59959999999995 0 1 AuxInfo=1/0/N:8,9,5,4,7,6,10,1,3,2/CRV:5.3,6.3,7.3,9.2/rA:20ClSN2CCC3C3CCC3HHHHHHHHHH/rB:;;;s4;s2s4;s3s6;s5;s7;s1s2s3;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15508.inp" -scrdir="/scratch/" chk=000208189.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000208189 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 32 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 3 4 4 4 4 5 5 5 6 7 8 8 8 9 9 9 10 6 10 7 10 5 6 11 12 8 13 14 7 9 15 16 17 18 19 20 1.6859 1.7476 1.7794 1.4202 1.3111 1.5401 1.4779 1.1134 1.1112 1.5253 1.1082 1.1081 1.3736 1.4826 1.096 1.0963 1.0967 1.1035 1.1011 1.099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 5 5 5 6 6 11 4 4 4 8 8 13 2 2 4 3 3 6 5 5 5 15 15 16 7 7 7 18 18 19 1 1 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 6 11 12 11 12 12 8 13 14 13 14 14 4 7 7 6 9 9 15 16 17 16 17 17 18 19 20 19 20 20 2 3 3 89.7493 111.8467 111.5149 109.6202 109.7976 109.7788 111.1402 104.7707 111.4658 109.8507 109.6895 109.9473 110.0654 105.6594 120.1418 110.0049 129.8501 114.9954 117.8644 127.1381 111.8748 111.7914 111.03 107.4278 107.2542 107.2097 111.58 110.9986 111.7761 106.7515 107.5343 107.9687 121.2081 125.3886 113.4032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 6 6 10 10 7 7 6 6 6 11 11 11 12 12 12 5 5 11 11 12 12 4 4 4 13 13 13 14 14 14 2 2 4 4 3 3 3 6 6 6 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 6 6 10 10 7 7 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 9 9 9 9 9 9 4 7 1 3 6 9 1 2 8 13 14 8 13 14 8 13 14 2 7 2 7 2 7 15 16 17 15 16 17 15 16 17 3 9 3 9 18 19 20 18 19 20 -179.6023 -0.1884 -179.9361 0.1465 -0.0913 -179.5947 -179.9747 -0.0614 177.5522 -60.3273 55.3932 55.7705 177.8911 -66.3885 -58.8114 63.3091 179.0296 87.47 -91.8126 -150.8401 29.8773 -35.4021 145.3153 -60.3901 60.1467 179.822 177.5451 -61.9182 57.7572 61.5519 -177.9114 -58.236 0.199 179.6483 179.5388 -1.012 -17.8433 101.0912 -138.3001 162.7213 -78.3442 42.2645 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 107 120 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 20 20 20 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= 3916 NPrTT= 18766 LenC2= 3599 LenP2D= 11989. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.43D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00081 0.00255 0.00428 0.01384 0.01647 0.02287 0.02842 0.03574 0.04024 0.04697 0.04843 0.05420 0.05531 0.05544 0.07309 0.07561 0.08232 0.09964 0.12190 0.12621 0.13221 0.15877 0.15960 0.16022 0.16030 0.16131 0.16553 0.19109 0.21496 0.22657 0.24730 0.25411 0.26039 0.26585 0.28591 0.29115 0.30384 0.32394 0.32609 0.32784 0.32841 0.32912 0.33363 0.33762 0.34065 0.34116 0.34511 0.34813 0.35899 0.37208 0.41390 0.50822 0.63426 RFO step: Lambda=-5.12425622D-08. 1 2 0.00038665 0.00000014 0.00000067 0.00000066 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.38195 3.45717 3.44108 2.67584 2.46446 2.93943 2.84361 2.09120 2.09547 2.91527 2.09321 2.09159 2.63003 2.84800 2.09063 2.09070 2.08772 2.08744 2.08780 2.08166 1.51130 1.95313 1.99221 1.90137 1.89648 1.89295 1.92350 1.85209 1.95448 1.90562 1.90296 1.91654 1.92413 1.85746 2.08493 1.91924 2.27898 2.01679 2.04799 2.21840 1.94118 1.93966 1.93958 1.87992 1.88004 1.88072 1.92366 1.92605 1.95505 1.87099 1.89252 1.89317 2.08638 2.17248 2.02431 -3.13375 -0.00061 3.13914 0.00149 0.00141 -3.14075 -3.13935 -0.00192 3.13735 -1.01949 1.00324 1.01893 -3.13790 -1.11518 -0.99155 1.13479 -3.12566 1.14254 -1.98860 -3.01758 0.13446 -0.99707 2.15498 -1.04946 1.04492 3.13925 3.11365 -1.07515 1.01917 1.07252 -3.11628 -1.02195 -0.00027 -3.14123 3.13164 -0.00932 -1.00716 1.05604 -3.11591 2.13379 -2.08620 0.02504 0.00001 0.00001 -0.00002 -0.00004 0.00003 0.00001 0.00005 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00002 0.00006 0.00002 -0.00005 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00003 0.00010 -0.00001 -0.00002 -0.00003 0.00004 0.00001 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00007 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00007 -0.00008 0.00001 0.00006 -0.00001 -0.00006 -0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00002 0.00006 -0.00001 -0.00005 0.00004 -0.00008 0.00005 0.00000 -0.00002 0.00004 -0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00010 -0.00001 0.00007 0.00002 -0.00001 0.00001 0.00000 -0.00004 -0.00001 -0.00081 -0.00010 -0.00020 -0.00023 0.00093 0.00019 -0.00007 -0.00009 -0.00007 -0.00014 -0.00016 -0.00014 -0.00003 -0.00005 -0.00003 -0.00047 -0.00050 -0.00048 -0.00051 -0.00053 -0.00055 0.00002 -0.00002 -0.00001 0.00006 0.00003 0.00003 0.00003 0.00000 0.00000 0.00012 0.00016 0.00014 0.00018 -0.00011 -0.00010 -0.00015 -0.00015 -0.00014 -0.00019 0.00005 0.00008 -0.00020 -0.00007 0.00008 0.00003 0.00007 -0.00005 -0.00003 0.00002 0.00000 0.00000 -0.00001 0.00009 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00003 -0.00001 -0.00012 0.00003 -0.00003 -0.00008 0.00005 0.00018 0.00003 0.00003 -0.00003 0.00000 0.00001 -0.00004 -0.00014 -0.00006 0.00019 0.00002 0.00000 -0.00002 0.00001 0.00002 -0.00008 0.00002 0.00001 0.00002 -0.00006 -0.00005 0.00019 0.00001 -0.00002 -0.00007 0.00012 -0.00012 0.00001 0.00020 -0.00005 -0.00017 -0.00002 -0.00012 0.00004 0.00024 0.00008 0.00006 0.00010 0.00005 0.00022 0.00026 0.00021 0.00001 0.00006 0.00000 0.00029 0.00059 0.00019 0.00049 0.00038 0.00068 0.00000 0.00004 0.00003 -0.00006 -0.00002 -0.00003 -0.00002 0.00002 0.00001 0.00010 -0.00008 -0.00018 -0.00036 0.00040 0.00034 0.00034 0.00058 0.00052 0.00052 0.00003 0.00005 -0.00010 -0.00008 0.00006 0.00001 0.00011 -0.00004 -0.00002 0.00003 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00003 0.00002 -0.00003 -0.00005 -0.00005 -0.00002 -0.00001 0.00004 0.00011 0.00003 0.00000 -0.00002 0.00000 0.00000 -0.00002 -0.00008 -0.00006 0.00014 0.00006 -0.00008 0.00003 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00001 -0.00002 -0.00006 0.00008 0.00000 0.00005 -0.00005 0.00010 -0.00012 0.00001 0.00016 -0.00006 -0.00098 -0.00012 -0.00031 -0.00019 0.00117 0.00026 -0.00001 0.00001 -0.00002 0.00008 0.00010 0.00007 -0.00002 0.00001 -0.00002 -0.00019 0.00009 -0.00030 -0.00002 -0.00015 0.00013 0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00002 0.00022 0.00008 -0.00004 -0.00017 0.00029 0.00024 0.00019 0.00043 0.00038 0.00033 3.38197 3.45721 3.44098 2.67576 2.46452 2.93943 2.84372 2.09116 2.09545 2.91530 2.09321 2.09159 2.63005 2.84802 2.09062 2.09071 2.08773 2.08746 2.08781 2.08164 1.51133 1.95310 1.99215 1.90132 1.89646 1.89293 1.92353 1.85220 1.95451 1.90562 1.90294 1.91654 1.92413 1.85744 2.08485 1.91917 2.27912 2.01685 2.04791 2.21843 1.94118 1.93966 1.93955 1.87992 1.88005 1.88074 1.92364 1.92599 1.95513 1.87100 1.89256 1.89312 2.08649 2.17237 2.02432 -3.13359 -0.00067 3.13815 0.00137 0.00109 -3.14094 -3.13817 -0.00166 3.13734 -1.01948 1.00322 1.01902 -3.13780 -1.11510 -0.99157 1.13480 -3.12569 1.14235 -1.98851 -3.01788 0.13444 -0.99722 2.15510 -1.04945 1.04494 3.13926 3.11364 -1.07515 1.01917 1.07254 -3.11626 -1.02194 -0.00005 -3.14115 3.13161 -0.00949 -1.00687 1.05628 -3.11572 2.13422 -2.08581 0.02537 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000015 0.002572 0.000387 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.478889e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 2 3 3 4 4 4 4 5 5 5 6 7 8 8 8 9 9 9 10 6 10 7 10 5 6 11 12 8 13 14 7 9 15 16 17 18 19 20 1.7896 1.8295 1.8209 1.416 1.3041 1.5555 1.5048 1.1066 1.1089 1.5427 1.1077 1.1068 1.3918 1.5071 1.1063 1.1064 1.1048 1.1046 1.1048 1.1016 -DE/DX = 0.0|-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 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 6 7 5 5 5 6 6 11 4 4 4 8 8 13 2 2 4 3 3 6 5 5 5 15 15 16 7 7 7 18 18 19 1 1 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 6 11 12 11 12 12 8 13 14 13 14 14 4 7 7 6 9 9 15 16 17 16 17 17 18 19 20 19 20 20 2 3 3 86.5912 111.9062 114.1451 108.9405 108.6601 108.4579 110.2083 106.1168 111.9837 109.1838 109.0315 109.8097 110.2447 106.4247 119.4577 109.9642 130.5759 115.5537 117.3413 127.105 111.2214 111.1343 111.1297 107.7114 107.7182 107.7575 110.2179 110.3545 112.016 107.2001 108.4332 108.4708 119.5408 124.4741 115.9846 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 10 10 6 6 10 10 7 7 6 6 6 11 11 11 12 12 12 5 5 11 11 12 12 4 4 4 13 13 13 14 14 14 2 2 4 4 3 3 3 6 6 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 6 6 10 10 7 7 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 9 9 9 9 9 4 7 1 3 6 9 1 2 8 13 14 8 13 14 8 13 14 2 7 2 7 2 7 15 16 17 15 16 17 15 16 17 3 9 3 9 18 19 20 18 19 -179.5508 -0.0347 179.8593 0.0854 0.0806 -179.9518 -179.8713 -0.11 179.7568 -58.4125 57.4812 58.3807 -179.7886 -63.8949 -56.8118 65.0189 -179.0874 65.4628 -113.9383 -172.8947 7.7042 -57.1278 123.4711 -60.1297 59.8695 179.8655 178.399 -61.6018 58.3943 61.4511 -178.5497 -58.5536 -0.0154 -179.9793 179.4298 -0.5341 -57.7062 60.5064 -178.5286 122.2572 -119.5303 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 165.59959999999995 AuxInfo=1/0/N:8,9,5,4,7,6,10,1,3,2/CRV:5.3,6.3,7.3,9.2/rA:20ClSN2CCC3C3CCC3HHHHHHHHHH/rB:;;;s4;s2s4;s3s6;s5;s7;s1s2s3;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.019485 0.000000 2.668557 2.595900 0.000000 5.555964 2.798596 3.794125 0.000000 6.251694 3.560023 4.584179 1.540114 0.000000 4.143719 1.747582 2.356294 1.477919 2.495141 0.000000 3.896045 2.565761 1.420171 2.583131 3.435681 1.373574 0.000000 7.725226 4.907385 6.028976 2.533317 1.525273 3.844004 4.786391 0.000000 5.149509 4.023897 2.486559 3.216084 3.910029 2.558042 1.482555 5.020144 0.000000 1.685864 1.779435 1.311095 3.938037 4.707669 2.488618 2.263103 6.175769 3.626812 0.000000 6.225757 3.689479 4.147605 1.113418 2.182488 2.130168 2.788034 2.748006 2.923386 4.561811 0.000000 5.834677 2.898526 4.450811 1.111236 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5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74383 1.22402 0.97475 1.00900 1.10128 0.89162 1.78548 1.80104 1.80209 0.22789 0.22656 0.22722 0.71296 0.91178 0.91690 0.55795 0.86130 0.92742 0.74106 1.22732 0.97802 1.00693 1.08997 0.83936 1.79154 1.79963 1.80565 0.21111 0.20969 0.20943 0.62152 0.72782 0.79572 0.28868 0.49644 0.80949 1.15978 0.83033 0.88803 0.72867 1.00188 1.03452 0.88468 0.10620 0.03973 0.27925 1.17423 0.81418 0.72150 0.67157 0.85741 0.93741 0.89493 0.06237 0.21937 0.12042 1.17430 0.81428 0.72770 0.59555 0.86260 0.92367 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AuxInfo=1/0/N:8,9,5,4,7,6,10,1,3,2/CRV:5.3,6.3,7.3,9.2/rA:20ClSN2CCC3C3CCC3HHHHHHHHHH/rB:;;;s4;s2s4;s3s6;s5;s7;s1s2s3;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.119644 0.000000 2.746962 2.664114 0.000000 5.703152 2.884251 3.840144 0.000000 6.341384 3.452572 4.768152 1.555478 0.000000 4.263541 1.829453 2.375328 1.504773 2.568799 0.000000 3.984418 2.650010 1.415994 2.631688 3.691852 1.391754 0.000000 7.841953 4.858463 6.206430 2.568264 1.542694 3.926152 5.017487 0.000000 5.242265 4.134497 2.497333 3.280289 4.333608 2.595976 1.507099 5.408078 0.000000 1.789649 1.820941 1.304137 3.980132 4.745229 2.503311 2.254715 6.233768 3.637118 0.000000 6.372753 3.814033 4.145621 1.106613 2.182094 2.131517 2.764043 2.789776 2.860572 4.591972 0.000000 6.034042 3.096953 4.436721 1.108875 2.180102 2.155628 3.348890 2.773763 4.058799 4.407552 1.770727 0.000000 5.975089 3.045014 4.886058 2.186047 1.107680 2.810907 4.061493 2.182906 4.993836 4.566160 3.093918 2.538124 0.000000 6.333617 3.785055 4.636690 2.183431 1.106819 2.801107 3.604206 2.187838 4.085232 4.759534 2.530784 3.091120 1.773505 0.000000 8.371252 5.491728 6.433624 2.835515 2.199861 4.241983 5.123817 1.106312 5.199768 6.672860 2.603805 3.135384 3.110282 2.555238 0.000000 8.093373 4.999640 6.609100 2.832136 2.198791 4.241572 5.450297 1.106351 5.938871 6.527474 3.153139 2.581864 2.548807 3.112795 1.786800 0.000000 8.422734 5.499223 6.946501 3.532957 2.197542 4.755541 5.834543 1.104776 6.250842 6.902457 3.805864 3.791845 2.527399 2.534643 1.785607 1.786085 0.000000 5.425530 4.697996 2.776857 4.045143 4.822446 3.313477 2.154577 5.931214 1.104623 3.979034 3.649289 4.951319 5.465458 4.328310 5.700174 6.605347 6.647328 0.000000 5.448573 4.695303 2.798674 4.023865 5.257356 3.301016 2.156452 6.268361 1.104818 3.993307 3.558180 4.605902 5.895917 5.123591 6.016661 6.684275 7.180124 1.778367 0.000000 6.133180 4.530334 3.435131 2.894496 3.897036 2.761207 2.174737 4.722034 1.101569 4.428559 2.158294 3.674539 4.742268 3.693966 4.346110 5.266882 5.594421 1.789737 1.790319 0.000000 1.7956577 0.5045054 0.4087940 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= 131 131 131 131 131 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3916 NPrTT= 18766 LenC2= 3582 LenP2D= 11862. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.67D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 131 131 131 131 131 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1184.68208781055 -1184.50555595345 0.176531857102 -1184.88023748169 -0.374681528243 -1184.92351851645 -0.043281034758 -1184.97056525609 -0.047046739642 -1184.97621102194 -0.005645765847 -1184.97678690290 -0.000575880960 -1184.97687228155 -0.000085378645 -1184.97687382655 -0.000001545005 -1184.97704066190 -0.000166835351 -1184.97704066559 -0.000000003688 -1184.97704063039 0.000000035202 -1184.97704091578 -0.000000285389 -1184.97704092476 -0.000000008978 -1184.97704092549 -0.000000000737 -1184.97704092553 -0.000000000040 -1184.97704092555 -0.000000000021 -1184.97704092555 0.000000000006 -1184.97704093 18 1.181574850330e+03 -4.161503855542e+03 1.113352615181e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 402653184 MDV= 359178889 LenX= 359178889 LenY= 359159952 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.34031445e+00 2.86806952e-03 1.84231769e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 16 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.045785425 0.018442138 -0.007254594 0.003346895 0.042577233 0.004543366 -0.002588446 -0.008592827 -0.000910039 -0.011157013 -0.002911522 0.008551214 -0.001523566 0.001466115 -0.005381324 -0.002870279 -0.008426465 0.005409212 0.023039231 -0.004958295 -0.006975989 -0.005604837 0.001401504 -0.003506953 -0.004940220 -0.014290570 -0.000741810 -0.036716346 -0.025624574 0.004265659 0.001390653 0.001783322 -0.003375898 0.000080013 -0.000590997 -0.002719568 0.000841891 -0.000173946 0.001311786 0.000500101 -0.000521383 0.001132495 -0.001342937 -0.006040117 0.002827381 -0.000297890 0.004919301 0.004478886 -0.003359301 0.001076891 -0.004626182 0.001039461 0.003556425 0.000199156 -0.001725608 -0.002412397 0.003161990 -0.003897227 -0.000679834 -0.000388790 0.045785425 0.011450087 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1184.98782847470 -1184.98795180715 -0.000123332448 -1184.98795113097 0.000000676174 -1184.98795207706 -0.000000946080 -1184.98809556242 -0.000143485368 -1184.98809572623 -0.000000163809 -1184.98809569760 0.000000028637 -1184.98809573931 -0.000000041718 -1184.98809574101 -0.000000001698 -1184.98809574114 -0.000000000132 -1184.98809574117 -0.000000000028 -1184.98809574118 -0.000000000005 -1184.98809574 12 1.181001943840e+03 -4.132748329097e+03 1.099337996601e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 402653184 MDV= 359178889 LenX= 359178889 LenY= 359159952 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 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 -100.724125 -88.132591 -14.018704 -10.009794 -9.954244 -9.950448 -9.922213 -9.907563 -9.903872 -9.893225 -9.202881 -7.733830 -7.029223 -7.014729 -7.014101 -5.755652 -5.751451 -5.745155 -0.909064 -0.796099 -0.759512 -0.717961 -0.702521 -0.646286 -0.605959 -0.550890 -0.522508 -0.495365 -0.440559 -0.423320 -0.402700 -0.399009 -0.392667 -0.372108 -0.361797 -0.359667 -0.349411 -0.325715 -0.325093 -0.312124 -0.298060 -0.290717 -0.283016 -0.255232 -0.240653 -0.212279 -0.066505 -0.046426 -0.017219 0.002398 0.066454 0.080630 0.084946 0.108332 0.118158 0.128951 0.147621 0.148981 0.159427 0.162002 0.172358 0.176084 0.194183 0.197532 0.217212 0.237874 0.242718 0.248514 0.259340 0.263323 0.278015 0.290352 0.297358 0.313292 0.329413 0.333377 0.347841 0.378365 0.385536 0.395610 0.398286 0.427942 0.444820 0.448368 0.471384 0.493952 0.511863 0.527049 0.552039 0.572839 0.591683 0.597096 0.622463 0.653097 0.683375 0.687093 0.723855 0.755445 0.802700 0.831462 0.868724 0.882744 0.937622 0.968265 0.982499 1.017413 1.045905 1.064829 1.066660 1.083572 1.114262 1.129326 1.146021 1.210363 1.233459 1.276702 1.383428 1.437296 5.082958 5.103550 5.210243 5.859017 5.875472 5.884092 7.408865 8.827193 22.363087 22.417212 22.534726 22.612160 22.628402 22.650325 22.706836 31.501496 191.666161 217.732757 137.016836 121.095903 22.045757 15.955570 15.956334 15.954980 15.957233 15.958961 15.955824 15.957683 21.398460 18.392446 20.478529 20.498187 20.498676 17.454778 17.459895 17.470914 1.893780 2.693589 1.824901 1.892381 1.658025 1.577700 1.710201 1.509442 1.693701 1.659055 1.588187 1.055160 1.216919 1.485985 1.421550 1.200761 1.290651 1.334596 1.119422 1.402200 1.596333 1.237054 1.184848 1.954654 2.409741 1.812925 1.997089 1.573154 1.912607 2.710419 2.309970 1.808368 1.998838 1.034907 1.498550 1.089066 1.203759 1.030470 1.161672 1.079154 1.017066 1.079371 1.109856 1.162035 1.305110 1.546432 1.424347 1.511577 1.399722 1.263235 1.336374 1.259323 1.474703 1.423813 1.511099 1.388513 1.578735 2.087723 1.501559 2.051589 1.738504 2.181151 2.260031 2.258708 2.129605 2.992111 2.682011 1.814514 2.506168 1.992612 3.241699 2.523415 2.106789 2.468797 2.371949 2.216294 2.935398 3.092358 2.312726 2.753574 2.769714 2.691276 3.113504 2.979417 2.944967 3.053845 3.027416 2.503270 2.743551 2.624101 3.040218 2.629537 2.884586 2.973407 2.686639 2.884312 2.709607 2.699579 3.485307 3.336978 13.839307 13.889977 13.871191 16.514910 16.525142 16.575055 29.775508 34.878246 57.409523 57.402292 57.413366 57.402235 57.391386 57.376408 57.390179 80.069554 495.261475 561.968727 1.181001943840D+03 PT1616.300S 2017-11-10T12:00:24.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl S N C C C C C C C H H H H H H H H H H 0.096923 0.350629 0.046942 -0.473375 -0.340933 -0.259564 0.297642 -0.696933 -0.786089 -0.492540 0.219036 0.222371 0.216177 0.211947 0.215969 0.216832 0.229299 0.259820 0.241090 0.224757 0.00000 -9.95045 -9.92221 -9.90756 -9.90387 -9.89322 -9.20288 -7.73383 -7.02922 -7.01473 -7.01410 -5.75565 -5.75145 -5.74516 -0.90906 -0.79610 -0.75951 -0.71796 -0.70252 -0.64629 -0.60596 -0.55089 -0.52251 -0.49537 -0.44056 -0.42332 -0.40270 -0.39901 -0.39267 -0.37211 -0.36180 -0.35967 -0.34941 -0.32571 -0.32509 -0.31212 -0.29806 -0.29072 -0.28302 -0.25523 -0.24065 -0.21228 -0.06650 -0.04643 -0.01722 0.00240 0.06645 0.08063 0.08495 0.10833 0.11816 0.12895 0.14762 0.14898 0.15943 0.16200 0.17236 0.17608 0.19418 0.19753 0.21721 0.23787 0.24272 0.24851 0.25934 0.26332 0.27801 0.29035 0.29736 0.31329 0.32941 0.33338 0.34784 0.37836 0.38554 0.39561 0.39829 0.42794 0.44482 0.44837 0.47138 0.49395 0.51186 0.52705 0.55204 0.57284 0.59168 0.59710 0.62246 0.65310 0.68338 0.68709 0.72386 0.75544 0.80270 0.83146 0.86872 0.88274 0.93762 0.96827 0.98250 1.01741 1.04591 1.06483 1.06666 1.08357 1.11426 1.12933 1.14602 1.21036 1.23346 1.27670 1.38343 1.43730 5.08296 5.10355 5.21024 5.85902 5.87547 5.88409 7.40887 8.82719 22.36309 22.41721 22.53473 22.61216 22.62840 22.65032 22.70684 31.50150 191.66616 217.73276 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 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0.12895 0.14762 0.14898 0.15943 0.16200 0.17236 0.17608 0.19418 0.19753 0.21721 0.23787 0.24272 0.24851 0.25934 0.26332 0.27801 0.29035 0.29736 0.31329 0.32941 0.33338 0.34784 0.37836 0.38554 0.39561 0.39829 0.42794 0.44482 0.44837 0.47138 0.49395 0.51186 0.52705 0.55204 0.57284 0.59168 0.59710 0.62246 0.65310 0.68338 0.68709 0.72386 0.75544 0.80270 0.83146 0.86872 0.88274 0.93762 0.96827 0.98250 1.01741 1.04591 1.06483 1.06666 1.08357 1.11426 1.12933 1.14602 1.21036 1.23346 1.27670 1.38343 1.43730 5.08296 5.10355 5.21024 5.85902 5.87547 5.88409 7.40887 8.82719 22.36309 22.41721 22.53473 22.61216 22.62840 22.65032 22.70684 31.50150 191.66616 217.73276 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11684 0.00000 -0.00144 0.00000 0.00004 0.00000 0.00000 0.00000 0.00598 0.03043 0.00448 -0.00745 0.00923 -0.00190 -0.00824 0.00508 0.00628 -0.00680 -0.00842 -0.00035 0.00096 0.00114 -0.00350 -0.00152 -0.00124 0.00127 0.00013 0.00010 -0.00020 -0.00009 0.00012 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1.80630 0.21152 0.21029 0.20956 0.60457 0.69689 0.80010 0.32805 0.50112 0.83964 1.15976 0.83035 0.88812 0.72561 1.01836 1.03023 0.88003 0.11008 0.00183 0.27261 1.17426 0.81418 0.72263 0.66924 0.84467 0.93211 0.89880 0.07405 0.20459 0.12888 1.17432 0.81429 0.72676 0.60602 0.85709 0.91434 0.87452 0.04695 0.18673 0.13914 1.17449 0.81391 0.74398 0.62268 0.90417 0.81057 0.83389 0.03199 -0.01451 0.30941 1.17441 0.81407 0.76356 0.33874 0.81671 0.92022 0.82306 0.04296 -0.15860 0.20267 1.17425 0.81438 0.72531 0.68425 0.86622 0.91869 0.91825 0.13308 0.22595 0.22429 1.17418 0.81431 0.72574 0.71085 0.93301 0.86617 0.93742 0.20363 0.15881 0.22611 1.17446 0.81414 0.76553 0.64122 0.80346 0.87136 0.86038 0.08621 0.14747 0.26408 0.51093 0.27796 0.50935 0.26892 0.51352 0.27797 0.51296 0.26947 0.51075 0.27735 0.51035 0.27728 0.51061 0.26255 0.50641 0.24519 0.50631 0.24574 0.51137 0.27137 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl S N C C C C C C C H H H H H H H H H H 0.029463 0.299092 0.083018 -0.463399 -0.340171 -0.230579 0.262182 -0.684671 -0.750223 -0.428331 0.211104 0.221727 0.208509 0.217569 0.211900 0.212371 0.226841 0.248399 0.247943 0.217257 0.00000 -1.46405762e+00 -1.56576284e-01 1.59902869e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7213 -0.3980 0.4064 3.7645 -78.0030 -72.4143 -75.1734 1.6877 0.1785 -0.4819 -2.8061 2.7826 0.0235 1.6877 0.1785 -0.4819 -78.2675 -58.6575 10.3174 -23.5499 -7.1379 4.0135 -20.7247 -17.2693 4.9299 -0.9041 -2626.3587 -781.8307 -168.1957 -36.8426 19.5485 -65.1223 41.9697 16.7649 46.4911 -566.7199 -457.9199 -157.4393 8.3343 4.4054 -28.2820 0 -1184.9880957 7.401E-9 2.262E-5 -2.0862702,2.0687859,0.0174843,1.2547591,0.1327454,-0.3582623 C01 [X(C7H10Cl1N1S1)] -1.4640576 -0.1565763 0.1599029 @ 0.000013045 -0.000011078 -0.000029113 0.000007746 -0.000012090 -0.000002577 -0.000021136 -0.000070153 0.000037134 -0.000056326 0.000009479 0.000041637 0.000004800 0.000005367 -0.000003527 0.000019222 -0.000033096 0.000016803 0.000050471 0.000031910 -0.000056807 -0.000017633 -0.000002952 0.000001696 -0.000015003 0.000002749 -0.000005399 -0.000033333 0.000068514 0.000031262 0.000009104 0.000016470 -0.000018032 0.000000275 0.000004958 -0.000013748 0.000000776 -0.000002734 -0.000000341 0.000002446 -0.000003081 -0.000001383 -0.000000178 -0.000002339 0.000000243 0.000001058 0.000001628 0.000003346 0.000000866 0.000001227 -0.000005138 0.000009705 -0.000001077 -0.000008127 0.000004905 0.000001410 0.000005184 0.000019192 -0.000005113 0.000006889 165.59959999999995 AuxInfo=1/0/N:8,9,5,4,7,6,10,1,3,2/CRV:5.3,6.3,7.3,9.2/rA:20ClSN2CCC3C3CCC3HHHHHHHHHH/rB:;;;s4;s2s4;s3s6;s5;s7;s1s2s3;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000208189 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C7H10ClNS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 165.59959999999995 0 1 AuxInfo=1/0/N:8,9,5,4,7,6,10,1,3,2/CRV:5.3,6.3,7.3,9.2/rA:20ClSN2CCC3C3CCC3HHHHHHHHHH/rB:;;;s4;s2s4;s3s6;s5;s7;s1s2s3;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16349.inp" -scrdir="/scratch/" chk=000208189-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 000208189 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 32 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000090 0.000032 0.027550 0.009558 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.524318e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 667.4203034246 136 304 136 46 46 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.59959999999995 AuxInfo=1/0/N:8,9,5,4,7,6,10,1,3,2/CRV:5.3,6.3,7.3,9.2/rA:20ClSN2CCC3C3CCC3HHHHHHHHHH/rB:;;;s4;s2s4;s3s6;s5;s7;s1s2s3;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.119644 0.000000 2.746963 2.664114 0.000000 5.703152 2.884251 3.840143 0.000000 6.341383 3.452572 4.768152 1.555478 0.000000 4.263542 1.829454 2.375328 1.504772 2.568798 0.000000 3.984418 2.650010 1.415994 2.631687 3.691852 1.391754 0.000000 7.841953 4.858464 6.206430 2.568264 1.542694 3.926151 5.017487 0.000000 5.242265 4.134497 2.497333 3.280288 4.333609 2.595975 1.507098 5.408078 0.000000 1.789649 1.820942 1.304136 3.980133 4.745229 2.503312 2.254715 6.233769 3.637117 0.000000 6.372752 3.814033 4.145621 1.106613 2.182094 2.131516 2.764043 2.789776 2.860572 4.591972 0.000000 6.034042 3.096953 4.436721 1.108876 2.180102 2.155628 3.348890 2.773763 4.058799 4.407552 1.770727 0.000000 5.975088 3.045014 4.886058 2.186047 1.107679 2.810907 4.061492 2.182906 4.993836 4.566160 3.093918 2.538124 0.000000 6.333617 3.785055 4.636690 2.183430 1.106819 2.801106 3.604206 2.187838 4.085232 4.759535 2.530784 3.091120 1.773505 0.000000 8.371251 5.491728 6.433624 2.835514 2.199861 4.241982 5.123817 1.106312 5.199768 6.672860 2.603805 3.135384 3.110282 2.555237 0.000000 8.093373 4.999640 6.609100 2.832136 2.198791 4.241572 5.450297 1.106351 5.938872 6.527475 3.153140 2.581864 2.548807 3.112795 1.786800 0.000000 8.422734 5.499223 6.946501 3.532958 2.197542 4.755540 5.834543 1.104777 6.250842 6.902458 3.805864 3.791845 2.527399 2.534643 1.785607 1.786086 0.000000 5.425530 4.697997 2.776857 4.045142 4.822446 3.313477 2.154577 5.931214 1.104623 3.979034 3.649289 4.951319 5.465458 4.328310 5.700174 6.605347 6.647328 0.000000 5.448573 4.695304 2.798674 4.023865 5.257356 3.301016 2.156452 6.268360 1.104818 3.993307 3.558179 4.605902 5.895917 5.123592 6.016660 6.684275 7.180124 1.778367 0.000000 6.133180 4.530334 3.435131 2.894496 3.897037 2.761207 2.174737 4.722035 1.101569 4.428559 2.158294 3.674539 4.742268 3.693967 4.346111 5.266883 5.594421 1.789737 1.790318 0.000000 C7H10ClNS 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 0 165.59959999999995 AuxInfo=1/0/N:8,9,5,4,7,6,10,1,3,2/CRV:5.3,6.3,7.3,9.2/rA:20ClSN2CCC3C3CCC3HHHHHHHHHH/rB:;;;s4;s2s4;s3s6;s5;s7;s1s2s3;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 1.7956577 0.5045055 0.4087940 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= 3916 NPrTT= 18766 LenC2= 3582 LenP2D= 11862. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.67D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 131 131 131 131 131 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1184.71079367418 -1184.45669235721 0.254101316975 -1184.88111052808 -0.424418170874 -1184.92042609091 -0.039315562829 -1184.97990223288 -0.059476141969 -1184.98701621960 -0.007113986725 -1184.98787012535 -0.000853905753 -1184.98801076718 -0.000140641826 -1184.98801420607 -0.000003438888 -1184.98809588220 -0.000081676133 -1184.98809546977 0.000000412429 -1184.98809602152 -0.000000551749 -1184.98809617632 -0.000000154797 -1184.98809621691 -0.000000040590 -1184.98809621894 -0.000000002035 -1184.98809621909 -0.000000000144 -1184.98809621909 0.000000000001 -1184.98809621909 -0.000000000001 -1184.98809622 18 1.181001960529e+03 -4.132748413787e+03 1.099338053615e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760128. IVT= 75934 IEndB= 75934 NGot= 402653184 MDV= 359178665 LenX= 359178665 LenY= 359159728 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= 9316 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690253. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.57D-15 1.59D-09 XBig12= 2.44D+02 1.08D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.57D-15 1.59D-09 XBig12= 1.08D+02 3.03D+00. 60 vectors produced by pass 2 Test12= 6.57D-15 1.59D-09 XBig12= 6.83D-01 1.72D-01. 60 vectors produced by pass 3 Test12= 6.57D-15 1.59D-09 XBig12= 1.18D-03 4.67D-03. 35 vectors produced by pass 4 Test12= 6.57D-15 1.59D-09 XBig12= 1.75D-07 4.03D-05. 6 vectors produced by pass 5 Test12= 6.57D-15 1.59D-09 XBig12= 1.45D-11 6.16D-07. 2 vectors produced by pass 6 Test12= 6.57D-15 1.59D-09 XBig12= 2.30D-15 8.47D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 283 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 147.592 -4.262 110.031 6.429 3.443 62.743 252.982 -2.857 226.593 21.556 15.764 101.441 (Enter /mnt/data/applications/G09/g09/l716.exe) PT533.400S 2017-11-10T12:03:35.000+01:00 -100.72412 -88.13259 -14.01871 -10.00979 -9.95425 -9.95045 -9.92221 -9.90756 -9.90387 -9.89322 -9.20288 -7.73383 -7.02922 -7.01473 -7.01410 -5.75565 -5.75145 -5.74515 -0.90907 -0.79610 -0.75951 -0.71796 -0.70252 -0.64628 -0.60596 -0.55089 -0.52251 -0.49537 -0.44056 -0.42332 -0.40270 -0.39901 -0.39267 -0.37211 -0.36180 -0.35967 -0.34941 -0.32571 -0.32509 -0.31212 -0.29806 -0.29072 -0.28301 -0.25523 -0.24066 -0.21228 -0.06650 -0.04642 -0.01722 0.00239 0.06645 0.08063 0.08494 0.10834 0.11816 0.12895 0.14763 0.14899 0.15943 0.16200 0.17236 0.17609 0.19418 0.19752 0.21720 0.23787 0.24274 0.24851 0.25933 0.26332 0.27802 0.29034 0.29737 0.31329 0.32941 0.33338 0.34785 0.37835 0.38553 0.39559 0.39831 0.42794 0.44478 0.44835 0.47138 0.49396 0.51186 0.52706 0.55203 0.57284 0.59167 0.59708 0.62247 0.65310 0.68339 0.68709 0.72388 0.75546 0.80272 0.83147 0.86873 0.88276 0.93762 0.96826 0.98249 1.01742 1.04591 1.06484 1.06666 1.08358 1.11425 1.12931 1.14602 1.21036 1.23345 1.27670 1.38343 1.43730 5.08294 5.10354 5.21022 5.85901 5.87547 5.88409 7.40885 8.82719 22.36308 22.41722 22.53472 22.61217 22.62840 22.65032 22.70683 31.50149 191.66616 217.73276 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 Cl S N C C C C C C C H H H H H H H H H H 0.029437 0.299129 0.083016 -0.463408 -0.340203 -0.230563 0.262098 -0.684637 -0.750194 -0.428248 0.211110 0.221726 0.208520 0.217569 0.211894 0.212367 0.226837 0.248382 0.247927 0.217242 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl S N C C C C C C C 0.029437 0.299129 0.083016 -0.030573 0.085887 -0.230563 0.262098 -0.033540 -0.036643 -0.428248 0.00000 -1.47371855e+00 7.13516777e-02 -1.27938623e-01 1.47592123e+02 -4.26178684e+00 1.10030821e+02 6.42920140e+00 3.44293805e+00 6.27433126e+01 -6.5892 -3.3830 -0.0030 -0.0022 -0.0016 7.9950 27.6803 65.9998 74.6456 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.5141 65.9899 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