Gaussian 09 GINC-KIMIK2033 CBGUSER 000208506 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 232.4946609999999 0 1 AuxInfo=1/0/N:12,13,14,10,11,9,1,8,7,4,5,6,3,2/E:(2,3)(10,11)/CRV:4.3,5.3,6.3,8.2,9.1,14.4/rA:23ClP4OOOOO1N2C3C3C3CCCHHHHHHHHH/rB:;s2;s2;s2;;s2;s6;s3s8;s6;s1s9s10;s10;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4546.inp" -scrdir="/scratch/" chk=000208506.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000208506 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 31 16 16 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 0 0 2 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 (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 1 2 2 2 2 3 4 5 6 6 8 9 10 10 12 12 12 13 13 13 14 14 14 11 3 4 5 7 9 13 14 8 10 9 11 11 12 15 16 17 18 19 20 21 22 23 1.6694 1.7081 1.6416 1.6216 1.4591 1.3414 1.4505 1.4537 1.393 1.4059 1.35 1.4532 1.3763 1.4623 1.1047 1.104 1.1055 1.0984 1.1001 1.0985 1.101 1.0976 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 2 2 8 6 3 3 8 6 6 11 1 1 9 10 10 10 15 15 16 4 4 4 18 18 19 5 5 5 21 21 22 2 2 2 2 2 2 3 4 5 6 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 4 5 7 5 7 7 9 13 14 10 9 8 11 11 11 12 12 9 10 10 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 93.3496 105.976 115.1608 101.4094 119.9396 117.493 117.4779 114.6606 116.0292 108.775 107.1146 126.2655 123.2886 110.2949 108.9448 115.4362 135.6179 125.358 129.776 104.866 111.4535 112.2482 111.2867 107.4406 106.9085 107.2253 109.729 102.4833 111.9579 110.1939 111.9594 110.1221 101.803 111.1231 110.6346 110.5079 110.0895 112.2141 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 7 3 5 7 3 4 7 2 2 2 2 2 2 2 2 10 8 8 6 6 3 3 8 8 6 6 12 12 6 6 6 11 11 11 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 3 3 3 4 4 4 5 5 5 9 9 13 13 13 14 14 14 8 10 10 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 13 13 13 14 14 14 8 11 18 19 20 21 22 23 9 11 12 3 11 1 10 1 10 1 9 1 9 15 16 17 15 16 17 -176.5349 80.5872 -51.0955 82.0397 -170.9181 -39.6409 45.8257 -51.0535 176.1816 -42.9492 141.9572 -74.3495 168.5856 50.6052 178.0247 60.3524 -64.9972 0.6722 -0.4093 179.91 -176.3091 -0.6809 -3.8187 176.2142 -179.6022 0.4307 -179.9676 -0.0025 -0.3798 179.5853 -122.4628 -1.8865 118.2961 57.9689 178.5452 -61.2722 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 107 138 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 23 23 23 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= 6105 NPrTT= 30209 LenC2= 5438 LenP2D= 17366. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.47D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00578 0.00975 0.01244 0.01462 0.01678 0.01894 0.02184 0.02297 0.02884 0.03036 0.03848 0.07540 0.07640 0.10121 0.10240 0.10746 0.10910 0.11945 0.12947 0.14072 0.15509 0.15895 0.15994 0.16005 0.16023 0.16035 0.16088 0.16313 0.16757 0.17829 0.20553 0.20908 0.23350 0.24418 0.24718 0.25070 0.25091 0.25332 0.28875 0.31422 0.33104 0.33201 0.33274 0.33621 0.33752 0.33819 0.33860 0.33936 0.33981 0.34223 0.35661 0.36834 0.38034 0.38190 0.39697 0.43032 0.44061 0.46988 0.48591 0.53808 0.56588 0.68408 RFO step: Lambda=-8.79812055D-08. 1 2 0.00135894 0.00000096 0.00000084 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.36422 3.40474 3.23405 3.20473 2.98146 2.60041 2.80952 2.81920 2.77459 2.65862 2.56521 2.71457 2.61427 2.81709 2.08667 2.08239 2.08746 2.08505 2.07736 2.08595 2.07770 2.08412 2.08391 1.66880 1.86774 2.00618 1.78004 2.08582 2.01123 2.15891 2.07276 2.11749 1.91119 1.80970 2.11249 2.20576 1.96272 1.88293 2.04696 2.35326 2.20663 2.21834 1.85821 1.93749 1.91799 1.93724 1.89789 1.87784 1.89414 1.92262 1.82115 1.92875 1.93002 1.93207 1.92651 1.80841 1.92907 1.90982 1.93337 1.93024 1.94811 3.06095 1.23916 -1.01841 1.25554 -3.12960 -0.88880 0.68669 -1.05452 2.94137 -1.22503 1.99365 -1.14802 3.06325 0.99242 2.99769 0.92583 -1.22635 0.00773 -0.00469 -3.13881 -3.08242 -0.00797 -0.06823 3.07559 -3.13837 0.00546 -3.13950 -0.00016 -0.00728 3.13206 -2.16392 -0.06376 2.03157 0.98770 3.08787 -1.09999 0.00004 0.00002 0.00002 0.00000 -0.00004 0.00001 -0.00002 -0.00001 0.00003 -0.00003 -0.00003 0.00003 -0.00003 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00003 0.00000 0.00003 0.00001 0.00006 0.00003 0.00003 -0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00004 -0.00001 -0.00003 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00023 0.00012 0.00006 0.00015 -0.00030 0.00015 0.00012 0.00007 0.00035 -0.00017 -0.00006 0.00001 0.00006 0.00004 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00010 0.00013 -0.00014 -0.00005 -0.00003 0.00003 -0.00006 -0.00004 -0.00002 -0.00007 -0.00009 0.00000 -0.00012 0.00013 0.00015 0.00009 -0.00024 -0.00002 0.00014 -0.00012 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00005 0.00003 -0.00006 0.00004 0.00001 0.00003 0.00003 -0.00006 -0.00006 0.00003 0.00004 0.00002 -0.00043 -0.00043 -0.00046 0.00013 0.00028 0.00025 0.00021 0.00008 0.00015 0.00093 0.00071 -0.00051 -0.00055 -0.00057 0.00001 -0.00002 0.00004 0.00001 -0.00009 -0.00001 -0.00010 0.00008 0.00010 0.00006 -0.00009 -0.00014 0.00009 0.00013 0.00000 0.00004 -0.00021 -0.00020 -0.00020 -0.00011 -0.00010 -0.00010 0.00016 -0.00001 0.00005 0.00000 0.00003 0.00001 -0.00008 -0.00006 0.00004 -0.00004 -0.00003 0.00005 -0.00007 0.00005 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00003 0.00000 0.00004 -0.00010 -0.00001 -0.00014 0.00003 0.00014 -0.00003 0.00022 0.00001 0.00011 -0.00011 -0.00003 0.00001 0.00004 -0.00007 0.00011 -0.00004 -0.00003 0.00000 0.00003 -0.00010 0.00004 -0.00001 0.00002 0.00005 0.00000 -0.00003 -0.00009 0.00012 0.00001 -0.00001 0.00000 -0.00009 0.00000 0.00007 0.00001 0.00015 -0.00014 -0.00070 -0.00055 -0.00064 0.00056 0.00045 0.00054 0.00131 0.00133 0.00131 -0.00071 -0.00093 -0.00121 -0.00115 -0.00115 0.00026 0.00029 0.00042 0.00014 -0.00017 -0.00013 -0.00025 -0.00006 0.00008 0.00016 -0.00013 -0.00004 0.00021 0.00013 0.00017 0.00008 -0.00119 -0.00119 -0.00118 -0.00113 -0.00114 -0.00113 -0.00007 0.00011 0.00011 0.00015 -0.00027 0.00016 0.00003 0.00001 0.00039 -0.00021 -0.00009 0.00006 -0.00001 0.00010 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00004 0.00000 0.00014 0.00003 -0.00016 -0.00019 0.00000 0.00016 -0.00009 0.00019 -0.00002 0.00004 -0.00020 -0.00003 -0.00012 0.00017 0.00008 0.00020 -0.00028 -0.00005 0.00014 -0.00009 -0.00011 0.00005 -0.00002 0.00003 0.00006 0.00000 -0.00008 -0.00007 0.00006 0.00005 0.00001 0.00003 -0.00006 -0.00006 0.00001 0.00004 0.00019 -0.00012 -0.00113 -0.00098 -0.00111 0.00070 0.00073 0.00078 0.00152 0.00142 0.00146 0.00022 -0.00022 -0.00172 -0.00170 -0.00173 0.00026 0.00027 0.00045 0.00014 -0.00026 -0.00014 -0.00035 0.00002 0.00018 0.00022 -0.00022 -0.00018 0.00030 0.00026 0.00016 0.00012 -0.00140 -0.00140 -0.00138 -0.00124 -0.00124 -0.00123 3.36416 3.40485 3.23416 3.20487 2.98119 2.60056 2.80955 2.81921 2.77498 2.65841 2.56512 2.71463 2.61426 2.81719 2.08665 2.08238 2.08745 2.08505 2.07735 2.08596 2.07766 2.08415 2.08391 1.66895 1.86777 2.00603 1.77985 2.08582 2.01139 2.15883 2.07295 2.11748 1.91123 1.80950 2.11246 2.20565 1.96289 1.88301 2.04716 2.35299 2.20658 2.21848 1.85812 1.93737 1.91804 1.93721 1.89792 1.87791 1.89414 1.92254 1.82108 1.92881 1.93007 1.93208 1.92654 1.80834 1.92901 1.90983 1.93341 1.93044 1.94799 3.05982 1.23818 -1.01951 1.25623 -3.12887 -0.88802 0.68820 -1.05310 2.94283 -1.22481 1.99344 -1.14974 3.06154 0.99069 2.99795 0.92611 -1.22589 0.00788 -0.00495 -3.13895 -3.08277 -0.00795 -0.06806 3.07581 -3.13859 0.00528 -3.13920 0.00010 -0.00712 3.13218 -2.16532 -0.06516 2.03018 0.98646 3.08662 -1.10122 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000018 0.004344 0.001359 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.494728e-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 1 2 2 2 2 3 4 5 6 6 8 9 10 10 12 12 12 13 13 13 14 14 14 11 3 4 5 7 9 13 14 8 10 9 11 11 12 15 16 17 18 19 20 21 22 23 1.7803 1.8017 1.7114 1.6959 1.5777 1.3761 1.4867 1.4919 1.4683 1.4069 1.3575 1.4365 1.3834 1.4907 1.1042 1.102 1.1046 1.1034 1.0993 1.1038 1.0995 1.1029 1.1028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 2 2 2 8 6 3 3 8 6 6 11 1 1 9 10 10 10 15 15 16 4 4 4 18 18 19 5 5 5 21 21 22 2 2 2 2 2 2 3 4 5 6 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 4 5 7 5 7 7 9 13 14 10 9 8 11 11 11 12 12 9 10 10 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 95.6155 107.0134 114.9458 101.9889 119.5089 115.2347 123.6966 118.7606 121.3234 109.503 103.688 121.0367 126.381 112.4553 107.8839 117.2821 134.8321 126.4306 127.1016 106.4677 111.0098 109.8929 110.9954 108.7412 107.5926 108.5265 110.1581 104.3442 110.5095 110.5819 110.6995 110.3809 103.614 110.5274 109.4245 110.7737 110.5948 111.6182 -DE/DX = 0.0|-DE/DX = 0.0|-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 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 4 5 7 3 5 7 3 4 7 2 2 2 2 2 2 2 2 10 8 8 6 6 3 3 8 8 6 6 12 12 6 6 6 11 11 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 3 3 3 4 4 4 5 5 5 9 9 13 13 13 14 14 14 8 10 10 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 9 9 9 13 13 13 14 14 14 8 11 18 19 20 21 22 23 9 11 12 3 11 1 10 1 10 1 9 1 9 15 16 17 15 16 175.3792 70.9986 -58.3505 71.937 -179.3128 -50.9247 39.3442 -60.4197 168.5279 -70.1889 114.2278 -65.7769 175.511 56.8615 171.7548 53.0462 -70.2646 0.4432 -0.2689 -179.8404 -176.6097 -0.4564 -3.9094 176.2185 -179.8151 0.3128 -179.8801 -0.0091 -0.4171 179.454 -123.9838 -3.6531 116.4001 56.5912 176.9218 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.4946609999999 AuxInfo=1/0/N:12,13,14,10,11,9,1,8,7,4,5,6,3,2/E:(2,3)(10,11)/CRV:4.3,5.3,6.3,8.2,9.1,14.4/rA:23ClP4OOOOO1N2C3C3C3CCCHHHHHHHHH/rB:;s2;s2;s2;;s2;s6;s3s8;s6;s1s9s10;s10;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.668407 0.000000 3.165724 1.708064 0.000000 5.119281 1.641607 2.437215 0.000000 5.790903 1.621618 2.659292 2.525417 0.000000 3.904029 4.412518 3.512345 5.784769 4.642053 0.000000 4.997395 1.459112 2.676884 2.686037 2.635005 4.568661 0.000000 3.904207 3.104910 2.400953 4.503107 3.257036 1.393038 3.464384 0.000000 2.776076 2.613684 1.341439 3.723733 3.306255 2.206821 3.142184 1.350040 0.000000 2.760663 4.779190 3.531025 5.931364 5.367648 1.405892 4.939155 2.275469 2.243248 0.000000 1.669449 3.903784 2.459886 4.819793 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74381 1.22404 0.97457 1.00885 1.09677 0.90394 1.80379 1.78230 1.80300 0.22647 0.22820 0.22712 0.94547 0.67289 0.92902 0.92883 0.49299 0.94149 0.74220 1.22737 0.95318 1.02719 1.03363 0.12159 1.82979 1.83050 1.83554 0.16539 0.16507 0.16388 0.56719 0.57755 0.62000 0.31529 0.27291 0.10879 1.13227 0.85938 0.93398 0.93032 1.00452 1.22624 1.24200 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0.23893 0.51121 0.24452 0.51152 0.23118 0.51327 0.23634 1.4823 -3.5396 -2.4336 4.5440 -77.0192 -98.3188 -95.7661 3.7927 5.8020 -6.7524 13.3488 -7.9507 -5.3981 3.7927 5.8020 -6.7524 56.7628 26.5398 -5.6017 -19.9396 -5.9135 5.5791 -1.8659 21.2730 3.7394 16.1170 -2881.5442 -1079.7722 -444.8967 170.7142 -33.9437 131.6417 60.9294 -9.1452 45.9285 -688.8307 -588.3679 -245.4744 -9.9483 -9.7373 21.0733 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.4946609999999 AuxInfo=1/0/N:12,13,14,10,11,9,1,8,7,4,5,6,3,2/E:(2,3)(10,11)/CRV:4.3,5.3,6.3,8.2,9.1,14.4/rA:23ClP4OOOOO1N2C3C3C3CCCHHHHHHHHH/rB:;s2;s2;s2;;s2;s6;s3s8;s6;s1s9s10;s10;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.579108 0.000000 3.326899 1.801711 0.000000 5.349823 1.711384 2.603542 0.000000 5.891430 1.695869 2.812502 2.647743 0.000000 3.994909 4.722931 3.551422 6.031049 4.838463 0.000000 4.543774 1.577722 2.851870 2.842173 2.765240 5.179679 0.000000 4.036418 3.446297 2.379588 4.689521 3.456584 1.468251 4.195732 0.000000 2.875796 2.809047 1.376076 3.945361 3.478997 2.222992 3.474912 1.357450 0.000000 2.838046 4.929151 3.593866 6.166627 5.488683 1.406882 5.161971 2.348264 2.259202 0.000000 1.780269 3.927524 2.510392 5.019311 4.823141 2.255773 4.186493 2.322885 1.436488 1.383410 0.000000 3.527050 6.362483 5.052061 7.612566 6.929501 2.474733 6.429388 3.741202 3.742035 1.490740 2.654075 0.000000 5.102276 2.754572 3.200046 1.486733 4.061671 6.736875 3.404783 5.547987 4.523734 6.575888 5.272046 7.924920 0.000000 6.448710 2.780672 3.191873 3.211201 1.491858 4.891219 4.136540 3.465229 3.777581 5.742561 5.213336 7.188066 4.636935 0.000000 3.504558 6.917436 5.439020 7.996099 7.604456 3.236576 7.066888 4.390573 4.226000 2.149871 3.017010 1.104217 8.157466 7.778267 0.000000 4.581823 6.943232 5.682349 8.253554 7.272556 2.520732 7.080413 3.965957 4.316697 2.134132 3.483963 1.101951 8.709621 7.411530 1.793178 0.000000 3.587010 6.590462 5.473245 7.923076 7.261133 3.190883 6.388284 4.360752 4.227537 2.150010 3.049345 1.104634 8.167518 7.719726 1.782370 1.791106 0.000000 4.309170 3.047415 2.837970 2.135038 4.459194 6.266026 3.752296 5.200924 4.059442 5.963106 4.626615 7.252478 1.103362 4.894688 7.367794 8.081822 7.544672 0.000000 6.080159 3.638717 4.105369 2.056364 4.689540 7.653919 4.380501 6.411389 5.460537 7.549946 6.259772 8.910751 1.099293 5.071768 9.097554 9.677549 9.203499 1.810703 0.000000 5.157321 2.982813 3.703096 2.139815 4.425062 7.103692 3.085133 5.999258 4.915875 6.837294 5.515588 8.120126 1.103839 5.279157 8.398589 8.954598 8.214993 1.815728 1.808892 0.000000 7.445494 3.637792 4.241988 4.080224 2.051009 5.534167 4.814162 4.199167 4.711195 6.525523 6.131296 7.921130 5.550310 1.099470 8.582634 8.034459 8.437418 5.912431 5.910713 6.132240 0.000000 6.653624 2.997533 3.340117 2.801421 2.143789 5.577946 4.496283 4.127592 4.199399 6.296441 5.609841 7.767250 4.148750 1.102867 8.239659 8.071473 8.338764 4.434287 4.383074 4.940174 1.812538 0.000000 5.973699 3.109920 2.924463 3.768860 2.129778 3.977820 4.442371 2.606315 3.165476 4.927306 4.566506 6.333993 5.062749 1.102757 6.903258 6.486550 6.958616 5.089246 5.598084 5.741385 1.810493 1.824426 0.000000 0.8345578 0.3466711 0.2746892 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= 169 169 169 169 169 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 6105 NPrTT= 30209 LenC2= 5396 LenP2D= 17073. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.55D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 169 169 169 169 169 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1464.71823630181 -1464.60010338982 0.118132911997 -1464.92234499575 -0.322241605934 -1465.08384707550 -0.161502079751 -1465.12023651982 -0.036389444318 -1465.12491570688 -0.004679187060 -1465.12638649721 -0.001470790336 -1465.12658480764 -0.000198310424 -1465.12659996117 -0.000015153534 -1465.12662010309 -0.000020141919 -1465.12661807733 0.000002025762 -1465.12662081372 -0.000002736389 -1465.12662078794 0.000000025773 -1465.12662086042 -0.000000072474 -1465.12662086822 -0.000000007806 -1465.12662086852 -0.000000000292 -1465.12662086852 -0.000000000008 -1465.12662086852 0.000000000002 -1465.12662087 18 1.461396879584e+03 -5.908675431840e+03 1.758214018494e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699037. IVT= 111512 IEndB= 111512 NGot= 939524096 MDV= 823504660 LenX= 823504660 LenY= 823473943 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.83177546e-01 -1.39259696e+00 -9.57434358e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 15 8 8 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.002762761 -0.060722718 0.001008103 -0.012121826 -0.009928962 -0.083293072 0.005598107 -0.009272365 -0.009870092 -0.024615826 -0.009120805 -0.008468965 -0.006434731 0.027326381 -0.007488371 0.018612814 -0.006121983 0.003843217 0.012100335 0.018005207 0.135326604 -0.045521680 0.012326637 -0.007483818 0.055801883 -0.004798902 -0.000001821 0.002681475 0.003233163 0.000261969 -0.012258806 0.061328635 -0.002262146 0.021059072 -0.006548810 0.003506340 -0.015314368 -0.018649725 -0.006102681 -0.005733659 0.020029536 -0.018428669 0.000470338 -0.000827060 -0.000226789 -0.003902101 0.000232044 -0.000605497 0.000494081 -0.000655486 0.000145617 0.002755179 -0.003210265 0.002032046 0.000689764 -0.005561581 0.004011429 0.000912045 0.000427506 0.003495516 0.000544457 -0.002484270 -0.006015624 -0.000590109 -0.002987593 -0.001171468 0.002010793 -0.002018582 -0.002211827 0.135326604 0.025048126 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1465.16907228904 -1465.16911436215 -0.000042073112 -1465.16910348649 0.000010875660 -1465.16911548189 -0.000011995401 -1465.16923170374 -0.000116221846 -1465.16923171631 -0.000000012575 -1465.16923195867 -0.000000242355 -1465.16923220160 -0.000000242933 -1465.16923226736 -0.000000065754 -1465.16923226846 -0.000000001101 -1465.16923226861 -0.000000000148 -1465.16923226868 -0.000000000075 -1465.16923226869 -0.000000000010 -1465.16923227 13 1.459948347258e+03 -5.823503765475e+03 1.716829716892e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699037. IVT= 111512 IEndB= 111512 NGot= 939524096 MDV= 823504660 LenX= 823504660 LenY= 823473943 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= 15225 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 -100.734420 -76.538627 -18.868655 -18.830635 -18.816264 -18.815359 -18.771497 -14.070231 -10.023557 -10.003779 -9.986203 -9.965558 -9.958852 -9.930848 -9.213019 -7.039535 -7.024477 -7.024380 -6.507300 -4.724078 -4.723293 -4.723061 -1.061652 -1.013554 -0.975595 -0.952184 -0.905095 -0.824787 -0.812982 -0.738085 -0.679626 -0.676897 -0.645777 -0.602832 -0.559060 -0.532162 -0.498439 -0.475851 -0.455145 -0.444092 -0.430459 -0.418015 -0.415842 -0.411257 -0.406588 -0.403191 -0.386706 -0.381761 -0.369660 -0.360355 -0.334983 -0.326689 -0.320755 -0.304404 -0.299343 -0.296289 -0.274662 -0.272641 -0.268501 -0.260880 -0.250355 -0.238204 -0.097632 -0.071976 -0.041339 -0.020200 -0.010151 -0.001109 0.013701 0.042870 0.074615 0.079117 0.090710 0.094749 0.111044 0.120053 0.124828 0.153966 0.161853 0.164482 0.165413 0.168190 0.173513 0.190026 0.205674 0.215546 0.228326 0.229484 0.231777 0.237699 0.245886 0.269357 0.271701 0.286299 0.295673 0.303548 0.342782 0.349635 0.358059 0.376020 0.391319 0.409653 0.414613 0.421311 0.441740 0.471685 0.491421 0.510249 0.532174 0.554069 0.559652 0.573185 0.610624 0.634577 0.652031 0.656487 0.677153 0.683296 0.693083 0.714403 0.725799 0.745297 0.760641 0.798081 0.801141 0.815821 0.843980 0.851088 0.866067 0.868443 0.898667 0.928196 0.948412 0.983232 0.987499 1.007072 1.037947 1.042189 1.061528 1.085747 1.099722 1.116690 1.123076 1.152631 1.166104 1.238221 1.334723 1.484487 1.567796 1.603240 1.667134 1.760055 4.605786 4.639766 4.698101 5.856118 5.875391 5.880024 6.185457 8.862247 22.270974 22.474610 22.480494 22.499921 22.589293 22.661500 31.447918 41.412949 41.451572 41.458032 41.481499 41.542470 166.536780 217.776995 137.016889 106.133449 29.116169 29.116412 29.117459 29.117776 29.118323 22.047597 15.955186 15.956037 15.954029 15.959238 15.958785 15.955667 21.398801 20.478737 20.498845 20.498693 15.610021 14.678157 14.676394 14.674171 2.368258 2.518912 2.663616 2.697961 2.855799 2.548757 2.319793 2.276366 1.782039 1.780953 1.689585 2.069049 1.963983 1.955212 1.862392 1.807862 1.917659 1.546962 1.635062 1.478068 1.259418 1.480840 1.528932 1.339276 1.559293 1.528322 2.052782 2.300809 2.056980 2.106639 2.189027 2.237135 2.388123 2.112033 2.197734 2.217982 2.206078 2.280202 2.295028 1.862417 3.138632 2.407210 2.999321 2.630684 2.683874 2.765071 2.485364 2.301303 2.144114 1.826285 1.759469 1.826985 1.379349 1.219026 1.202254 2.261158 1.051234 1.245602 1.142691 1.229767 1.473687 1.886924 1.581919 1.473254 1.301435 1.251664 1.495481 1.321560 1.423171 1.540575 1.793894 1.599290 2.181681 2.203457 2.269455 1.682502 1.978115 1.832854 2.393633 2.530046 2.434507 2.281624 2.330736 2.300566 2.545036 2.468794 3.238420 2.396259 2.431351 2.118066 2.458644 2.380354 2.588236 2.459706 2.700183 3.012396 2.699300 2.727774 2.665131 2.782313 2.809038 2.794591 2.890937 2.648173 2.750484 2.979625 2.987950 2.910794 2.820236 2.803971 2.850351 2.767664 2.813799 2.800418 2.608819 2.881545 2.626564 2.780073 2.846189 2.775070 2.833304 2.678176 3.663496 2.864442 4.219933 4.924491 5.004890 5.166953 5.183867 5.454230 11.466362 11.479119 11.501170 16.522803 16.561338 16.543800 25.410189 34.908804 57.407386 57.398143 57.398101 57.392883 57.389644 57.390320 80.067705 105.851325 105.844116 105.847779 105.846459 105.841229 431.408148 562.028547 1.459948347258D+03 PT2080.300S 2017-11-10T01:32:26.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl P O O O O O N C C C C C C H H H H H H H H H 0.066450 1.442956 -0.491917 -0.519783 -0.476128 -0.181307 -0.556337 -0.022832 0.306703 0.449323 -0.509624 -0.772774 -0.495063 -0.498589 0.250293 0.263152 0.253807 0.247223 0.243042 0.249443 0.244270 0.257306 0.250385 0.00000 -18.81536 -18.77150 -14.07023 -10.02356 -10.00378 -9.98620 -9.96556 -9.95885 -9.93085 -9.21302 -7.03954 -7.02448 -7.02438 -6.50730 -4.72408 -4.72329 -4.72306 -1.06165 -1.01355 -0.97560 -0.95218 -0.90510 -0.82479 -0.81298 -0.73809 -0.67963 -0.67690 -0.64578 -0.60283 -0.55906 -0.53216 -0.49844 -0.47585 -0.45514 -0.44409 -0.43046 -0.41802 -0.41584 -0.41126 -0.40659 -0.40319 -0.38671 -0.38176 -0.36966 -0.36036 -0.33498 -0.32669 -0.32075 -0.30440 -0.29934 -0.29629 -0.27466 -0.27264 -0.26850 -0.26088 -0.25036 -0.23820 -0.09763 -0.07198 -0.04134 -0.02020 -0.01015 -0.00111 0.01370 0.04287 0.07461 0.07912 0.09071 0.09475 0.11104 0.12005 0.12483 0.15397 0.16185 0.16448 0.16541 0.16819 0.17351 0.19003 0.20567 0.21555 0.22833 0.22948 0.23178 0.23770 0.24589 0.26936 0.27170 0.28630 0.29567 0.30355 0.34278 0.34963 0.35806 0.37602 0.39132 0.40965 0.41461 0.42131 0.44174 0.47169 0.49142 0.51025 0.53217 0.55407 0.55965 0.57318 0.61062 0.63458 0.65203 0.65649 0.67715 0.68330 0.69308 0.71440 0.72580 0.74530 0.76064 0.79808 0.80114 0.81582 0.84398 0.85109 0.86607 0.86844 0.89867 0.92820 0.94841 0.98323 0.98750 1.00707 1.03795 1.04219 1.06153 1.08575 1.09972 1.11669 1.12308 1.15263 1.16610 1.23822 1.33472 1.48449 1.56780 1.60324 1.66713 1.76006 4.60579 4.63977 4.69810 5.85612 5.87539 5.88002 6.18546 8.86225 22.27097 22.47461 22.48049 22.49992 22.58929 22.66150 31.44792 41.41295 41.45157 41.45803 41.48150 41.54247 166.53678 217.77700 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 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74384 1.22400 0.97506 1.00916 1.09683 0.92065 1.80361 1.78659 1.79695 0.22689 0.22852 0.22783 0.93814 0.71844 0.84905 0.95042 0.65872 0.84553 0.74230 1.22724 0.95489 1.02630 1.05306 0.22651 1.82755 1.82799 1.83189 0.16632 0.16598 0.16419 0.52575 0.53496 0.58934 0.32815 0.27304 0.13124 1.13238 0.85935 0.94057 0.92496 0.97958 1.19987 1.24153 0.25055 0.48289 0.49536 1.13244 0.85937 0.94144 0.94888 1.16436 1.00246 1.23084 0.45753 0.27587 0.49689 1.13245 0.85933 0.94367 0.95201 1.29231 1.09164 1.01118 0.51840 0.40836 0.28111 1.13266 0.85891 0.98311 0.91602 0.97582 1.16446 1.19169 0.24366 0.34791 0.39127 1.13277 0.85895 0.97499 1.00260 1.18209 1.19430 0.92364 0.48580 0.48121 0.32299 1.16036 0.82960 0.94095 0.83895 0.70137 1.03003 0.98843 0.04804 0.22392 0.28799 1.17437 0.81413 0.78476 0.18389 0.81178 0.86732 0.86387 -0.01700 0.05403 0.14022 1.17449 0.81405 0.78155 0.27246 0.94218 0.77335 0.79266 -0.14733 0.02609 0.12643 1.17426 0.81407 0.72723 0.71922 0.91640 0.82522 0.87543 0.10974 0.06528 0.18989 1.17414 0.81439 0.72512 0.71706 0.85258 0.95564 0.94581 0.12274 0.22492 0.21670 1.17439 0.81438 0.75166 0.68040 0.98574 0.68164 0.95321 0.20211 0.05859 0.17772 1.17439 0.81433 0.75311 0.69377 0.99710 0.98456 0.63750 0.19114 0.19809 0.04097 0.50289 0.24291 0.50340 0.23814 0.50257 0.23866 0.51049 0.23902 0.51088 0.24276 0.51015 0.24221 0.51041 0.24328 0.51064 0.24461 0.50766 0.21638 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 Cl P O O O O O N C C C C C C H H H H H H H H H -0.000246 1.403306 -0.507027 -0.510063 -0.490483 -0.205516 -0.559343 -0.049627 0.322622 0.444063 -0.416753 -0.749101 -0.479821 -0.484966 0.254198 0.258461 0.258766 0.250494 0.246367 0.247642 0.246318 0.244743 0.275964 0.00000 6.41634709e-01 -1.12355246e+00 -8.40442381e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6309 -2.8558 -2.1362 3.9216 -76.9504 -93.7217 -99.7667 4.9319 8.7711 -4.5410 13.1959 -3.5754 -9.6205 4.9319 8.7711 -4.5410 70.3844 34.8142 -34.8713 -27.7061 -9.2336 -5.6774 -2.0595 21.1543 -6.7268 21.9950 -3023.6840 -1020.2898 -622.8892 160.6436 -26.1450 116.4505 181.4197 -3.2464 184.0897 -674.2261 -654.8254 -259.4134 40.4762 0.5144 8.3606 0 -1465.1692323 6.249E-9 2.862E-5 9.8108188,-2.6582441,-7.1525747,3.6667188,6.521071,-3.3761062 C01 [X(C6H9Cl1N1O5P1)] 0.6416347 -1.1235525 -0.8404424 @ -0.000009846 -0.000036567 0.000025522 -0.000031836 0.000074907 0.000067880 0.000025023 -0.000030328 0.000050383 0.000025832 -0.000039226 -0.000035678 0.000036690 0.000000308 -0.000027756 0.000006029 -0.000031629 0.000070452 -0.000002821 -0.000031651 -0.000041791 -0.000050971 -0.000008304 -0.000015211 0.000015281 0.000046978 -0.000068112 -0.000029697 0.000021999 -0.000031182 0.000049975 0.000028435 -0.000017369 0.000037940 -0.000030738 0.000012500 -0.000032964 0.000023836 0.000005928 -0.000009950 0.000047205 0.000005279 -0.000015387 -0.000008193 0.000010563 0.000005406 -0.000014042 -0.000005737 -0.000004890 0.000010743 -0.000001707 -0.000006350 0.000003808 -0.000005246 -0.000006093 0.000015449 -0.000000968 0.000003357 -0.000005064 -0.000001832 -0.000008065 -0.000009963 0.000014361 0.000003720 -0.000007413 -0.000013050 -0.000000382 -0.000020553 0.000002775 232.4946609999999 AuxInfo=1/0/N:12,13,14,10,11,9,1,8,7,4,5,6,3,2/E:(2,3)(10,11)/CRV:4.3,5.3,6.3,8.2,9.1,14.4/rA:23ClP4OOOOO1N2C3C3C3CCCHHHHHHHHH/rB:;s2;s2;s2;;s2;s6;s3s8;s6;s1s9s10;s10;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000208506 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C6H9ClNO5P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.4946609999999 0 1 AuxInfo=1/0/N:12,13,14,10,11,9,1,8,7,4,5,6,3,2/E:(2,3)(10,11)/CRV:4.3,5.3,6.3,8.2,9.1,14.4/rA:23ClP4OOOOO1N2C3C3C3CCCHHHHHHHHH/rB:;s2;s2;s2;;s2;s6;s3s8;s6;s1s9s10;s10;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5337.inp" -scrdir="/scratch/" chk=000208506-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000208506 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 31 16 16 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 0 0 2 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 (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| 0.000143 0.000052 0.102450 0.034736 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.842443e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1181.5564799727 174 396 174 62 62 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 23 23 23 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 0 232.4946609999999 AuxInfo=1/0/N:12,13,14,10,11,9,1,8,7,4,5,6,3,2/E:(2,3)(10,11)/CRV:4.3,5.3,6.3,8.2,9.1,14.4/rA:23ClP4OOOOO1N2C3C3C3CCCHHHHHHHHH/rB:;s2;s2;s2;;s2;s6;s3s8;s6;s1s9s10;s10;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.579108 0.000000 3.326899 1.801711 0.000000 5.349823 1.711383 2.603542 0.000000 5.891429 1.695868 2.812501 2.647742 0.000000 3.994909 4.722931 3.551422 6.031049 4.838463 0.000000 4.543775 1.577723 2.851870 2.842173 2.765239 5.179679 0.000000 4.036417 3.446297 2.379588 4.689521 3.456584 1.468251 4.195732 0.000000 2.875795 2.809048 1.376076 3.945361 3.478996 2.222992 3.474912 1.357450 0.000000 2.838046 4.929152 3.593866 6.166627 5.488682 1.406881 5.161971 2.348263 2.259201 0.000000 1.780269 3.927525 2.510392 5.019311 4.823141 2.255773 4.186493 2.322886 1.436489 1.383410 0.000000 3.527050 6.362484 5.052061 7.612566 6.929501 2.474733 6.429388 3.741202 3.742035 1.490741 2.654075 0.000000 5.102275 2.754571 3.200046 1.486733 4.061670 6.736874 3.404783 5.547987 4.523733 6.575888 5.272046 7.924920 0.000000 6.448710 2.780672 3.191873 3.211201 1.491858 4.891219 4.136540 3.465229 3.777581 5.742561 5.213336 7.188066 4.636935 0.000000 3.504557 6.917437 5.439020 7.996099 7.604455 3.236576 7.066888 4.390573 4.226000 2.149871 3.017009 1.104217 8.157465 7.778267 0.000000 4.581824 6.943233 5.682349 8.253554 7.272556 2.520732 7.080413 3.965957 4.316698 2.134132 3.483963 1.101951 8.709621 7.411530 1.793179 0.000000 3.587010 6.590462 5.473245 7.923076 7.261132 3.190882 6.388284 4.360752 4.227536 2.150010 3.049344 1.104633 8.167518 7.719726 1.782371 1.791105 0.000000 4.309170 3.047414 2.837970 2.135038 4.459193 6.266025 3.752297 5.200924 4.059442 5.963105 4.626615 7.252478 1.103362 4.894688 7.367793 8.081822 7.544671 0.000000 6.080159 3.638717 4.105369 2.056364 4.689540 7.653919 4.380502 6.411390 5.460537 7.549946 6.259773 8.910752 1.099294 5.071768 9.097553 9.677549 9.203499 1.810704 0.000000 5.157321 2.982813 3.703096 2.139815 4.425062 7.103692 3.085133 5.999258 4.915875 6.837294 5.515588 8.120127 1.103840 5.279157 8.398589 8.954599 8.214993 1.815729 1.808893 0.000000 7.445494 3.637792 4.241988 4.080223 2.051010 5.534167 4.814162 4.199167 4.711195 6.525523 6.131296 7.921130 5.550309 1.099470 8.582634 8.034460 8.437418 5.912430 5.910713 6.132240 0.000000 6.653623 2.997533 3.340117 2.801420 2.143790 5.577946 4.496284 4.127593 4.199399 6.296441 5.609841 7.767250 4.148749 1.102867 8.239659 8.071473 8.338764 4.434287 4.383073 4.940174 1.812538 0.000000 5.973699 3.109920 2.924463 3.768860 2.129778 3.977820 4.442371 2.606315 3.165476 4.927305 4.566506 6.333993 5.062749 1.102758 6.903258 6.486550 6.958616 5.089245 5.598084 5.741385 1.810493 1.824426 0.000000 C6H9ClNO5P 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 0 232.4946609999999 AuxInfo=1/0/N:12,13,14,10,11,9,1,8,7,4,5,6,3,2/E:(2,3)(10,11)/CRV:4.3,5.3,6.3,8.2,9.1,14.4/rA:23ClP4OOOOO1N2C3C3C3CCCHHHHHHHHH/rB:;s2;s2;s2;;s2;s6;s3s8;s6;s1s9s10;s10;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.8345579 0.3466711 0.2746892 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= 6105 NPrTT= 30209 LenC2= 5396 LenP2D= 17073. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.55D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 169 169 169 169 169 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1464.74949697354 -1464.37796841275 0.371528560785 -1464.77430117638 -0.396332763622 -1464.27983117378 0.494470002597 -1465.16109212758 -0.881260953798 -1465.16673608169 -0.005643954117 -1465.16892832602 -0.002192244327 -1465.16912177867 -0.000193452654 -1465.16915371797 -0.000031939295 -1465.16916437658 -0.000010658608 -1465.16928453544 -0.000120158859 -1465.16927866964 0.000005865797 -1465.16928575899 -0.000007089346 -1465.16928568594 0.000000073050 -1465.16928581194 -0.000000126000 -1465.16928581433 -0.000000002389 -1465.16928581484 -0.000000000516 -1465.16928581486 -0.000000000017 -1465.16928581489 -0.000000000030 -1465.16928581 19 1.459947953554e+03 -5.823502839228e+03 1.716829119886e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699321. IVT= 111796 IEndB= 111796 NGot= 939524096 MDV= 823504376 LenX= 823504376 LenY= 823473659 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= 15225 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118594589. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 9.64D-15 1.39D-09 XBig12= 2.16D+02 6.36D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 9.64D-15 1.39D-09 XBig12= 1.53D+02 3.54D+00. 69 vectors produced by pass 2 Test12= 9.64D-15 1.39D-09 XBig12= 1.03D+00 1.41D-01. 69 vectors produced by pass 3 Test12= 9.64D-15 1.39D-09 XBig12= 7.11D-04 3.42D-03. 55 vectors produced by pass 4 Test12= 9.64D-15 1.39D-09 XBig12= 1.46D-07 4.15D-05. 12 vectors produced by pass 5 Test12= 9.64D-15 1.39D-09 XBig12= 9.09D-12 2.39D-07. 2 vectors produced by pass 6 Test12= 9.64D-15 1.39D-09 XBig12= 1.45D-15 5.77D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 345 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.191 2.750 131.085 -6.584 2.554 82.708 237.413 4.842 259.522 -17.539 11.485 161.759 (Enter /mnt/data/applications/G09/g09/l716.exe) PT946S 2017-11-10T01:36:28.000+01:00 -100.73444 -76.53864 -18.86866 -18.83067 -18.81628 -18.81536 -18.77150 -14.07023 -10.02357 -10.00378 -9.98620 -9.96556 -9.95885 -9.93085 -9.21303 -7.03955 -7.02449 -7.02440 -6.50731 -4.72409 -4.72330 -4.72307 -1.06165 -1.01356 -0.97560 -0.95219 -0.90510 -0.82479 -0.81298 -0.73809 -0.67963 -0.67690 -0.64578 -0.60284 -0.55906 -0.53216 -0.49845 -0.47586 -0.45515 -0.44409 -0.43046 -0.41802 -0.41585 -0.41126 -0.40660 -0.40320 -0.38671 -0.38176 -0.36967 -0.36036 -0.33499 -0.32669 -0.32076 -0.30441 -0.29935 -0.29629 -0.27467 -0.27265 -0.26851 -0.26088 -0.25036 -0.23820 -0.09764 -0.07198 -0.04134 -0.02021 -0.01018 -0.00115 0.01369 0.04289 0.07461 0.07911 0.09071 0.09476 0.11104 0.12005 0.12482 0.15393 0.16184 0.16446 0.16541 0.16818 0.17350 0.19002 0.20559 0.21555 0.22831 0.22947 0.23173 0.23769 0.24585 0.26938 0.27159 0.28627 0.29566 0.30355 0.34271 0.34962 0.35800 0.37601 0.39130 0.40950 0.41457 0.42129 0.44175 0.47172 0.49149 0.51023 0.53216 0.55410 0.55961 0.57324 0.61061 0.63459 0.65205 0.65649 0.67714 0.68326 0.69307 0.71440 0.72580 0.74532 0.76064 0.79810 0.80112 0.81578 0.84395 0.85108 0.86606 0.86844 0.89865 0.92814 0.94840 0.98322 0.98751 1.00708 1.03794 1.04217 1.06153 1.08574 1.09971 1.11670 1.12307 1.15263 1.16603 1.23825 1.33469 1.48449 1.56784 1.60325 1.66714 1.76001 4.60579 4.63976 4.69809 5.85610 5.87539 5.88003 6.18546 8.86223 22.27097 22.47461 22.48049 22.49992 22.58930 22.66150 31.44792 41.41294 41.45157 41.45802 41.48149 41.54245 166.53677 217.77698 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 Cl P O O O O O N C C C C C C H H H H H H H H H -0.000205 1.403275 -0.506867 -0.510164 -0.490415 -0.205525 -0.559264 -0.049465 0.322267 0.444091 -0.416823 -0.749124 -0.479825 -0.484952 0.254198 0.258474 0.258774 0.250506 0.246369 0.247628 0.246330 0.244729 0.275986 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 Cl P O O O O O N C C C C C C -0.000205 1.403275 -0.506867 -0.510164 -0.490415 -0.205525 -0.559264 -0.049465 0.322267 0.444091 -0.416823 0.022323 0.264678 0.282092 0.00000 -6.78647107e-01 4.75006039e-01 -1.30185701e+00 1.52191417e+02 2.74992613e+00 1.31084994e+02 -6.58406504e+00 2.55443148e+00 8.27082932e+01 -65.2639 -11.5632 -2.1664 -0.0009 -0.0006 -0.0003 8.5126 13.0084 30.3482 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -65.2592 11.2697 30.1998 48.0159 70.3137 84.7069 111.5258 119.8689 133.6750 141.6912 164.2293 184.0092 226.5886 250.4909 258.2753 277.1113 308.5081 351.3736 386.7745 422.7901 457.1244 483.1669 531.2112 589.3797 612.2434 655.8262 695.3061 715.8581 767.8820 857.0436 920.3222 956.9386 965.2936 1035.9184 1038.7079 1079.9515 1083.9237 1115.5593 1119.5591 1130.5982 1133.2208 1204.1149 1378.6095 1404.3349 1424.9476 1426.0344 1430.1758 1455.8811 1458.6347 1461.0653 1465.8088 1471.7198 1474.3574 1605.8111 2996.2817 2996.6658 2999.7197 3080.2883 3103.9764 3113.9737 3115.0430 3140.6804 3141.5598 1.0194 7.9927 6.8403 3.7053 4.2337 2.8515 1.1096 3.4427 1.6790 4.1782 2.7688 4.7343 4.5951 6.6512 7.6596 7.4923 7.8887 6.7106 9.4406 7.6552 12.2810 7.3530 12.0112 7.0098 8.7370 7.4316 9.7422 10.8412 12.6123 10.6144 2.6798 12.2041 11.5863 5.6022 1.4552 13.3556 4.9365 1.2465 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