Gaussian 09 GINC-KIMIK2033 CBGUSER 000257535 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 257.05449999999985 0 1 AuxInfo=1/0/N:10,11,15,16,7,8,13,14,12,17,6,9,1,2,3,4,5/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2/rA:26ClClNN2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;s3;s6;s6;s4;s7;s8;s1s10s11;s9;s9;s13;s14;s2s15s16;s7;s8;s10;s11;s13;s14;s3;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30432.inp" -scrdir="/scratch/" chk=000257535.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 000257535 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 35 35 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 3 3 4 4 6 6 7 7 8 8 9 9 10 10 11 11 13 13 14 14 15 15 16 16 12 17 5 6 24 5 9 7 8 10 18 11 19 13 14 12 20 12 21 15 22 16 23 17 25 17 26 1.7228 1.7249 1.3565 1.43 1.0296 1.2655 1.4415 1.4115 1.409 1.3945 1.0885 1.3938 1.0918 1.4067 1.4067 1.3975 1.0913 1.3983 1.0916 1.3956 1.0897 1.3956 1.0897 1.3977 1.0907 1.3977 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 5 5 6 5 3 3 3 7 6 6 10 6 6 11 4 4 13 7 7 12 8 8 12 1 1 10 9 9 15 9 9 16 13 13 17 14 14 17 2 2 15 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 24 24 9 4 7 8 8 10 18 18 11 19 19 13 14 14 12 20 20 12 21 21 10 11 11 15 22 22 16 23 23 17 25 25 17 26 26 15 16 16 118.7613 122.308 118.9308 117.8465 114.6344 116.8817 122.3809 120.7374 119.4598 120.9958 119.5444 119.4489 120.469 120.0821 119.2562 119.2653 121.1274 119.2325 120.3147 120.4528 119.3148 120.2884 120.3967 119.0762 119.1172 121.8066 119.3602 120.2695 120.3691 119.3603 120.2698 120.3687 119.0032 120.4681 120.5287 119.003 120.4682 120.5288 118.9281 118.9282 122.1437 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 6 24 5 5 24 24 9 5 5 3 3 8 8 3 3 7 7 6 6 18 18 6 6 19 19 4 4 14 14 4 4 13 13 7 7 20 20 8 8 21 21 9 9 22 22 9 9 23 23 13 13 25 25 14 14 26 26 3 3 3 3 3 3 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 5 5 6 6 6 6 5 9 9 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 4 4 7 8 7 8 3 13 14 10 18 10 18 11 19 11 19 12 20 12 20 12 21 12 21 15 22 15 22 16 23 16 23 1 11 1 11 1 10 1 10 17 25 17 25 17 26 17 26 2 16 2 16 2 15 2 15 179.9669 0.0163 -179.9121 0.0987 0.0401 -179.9491 179.985 93.4316 -93.2929 -179.9866 0.0141 0.0028 -179.9965 179.9877 -0.0137 -0.0011 179.9974 -0.0023 179.9988 179.997 -0.0019 -0.0011 179.9997 -179.9996 0.0011 172.6007 -7.0081 -0.5459 179.8454 -172.5996 7.0093 0.5464 -179.8448 -179.9996 0.0001 -0.0007 179.999 -179.9987 0.0016 0.0006 -179.9992 0.2723 -179.8028 179.8806 -0.1944 -0.2733 179.802 -179.8817 0.1936 179.9132 -0.0088 -0.0117 -179.9337 -179.9127 0.0093 0.012 179.934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 41423 LenC2= 6652 LenP2D= 21431. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 6.15D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00342 0.00684 0.01454 0.01769 0.01865 0.01908 0.01965 0.01997 0.02046 0.02065 0.02068 0.02101 0.02108 0.02110 0.02115 0.02126 0.02130 0.02141 0.02144 0.02154 0.02188 0.02377 0.07677 0.14761 0.15759 0.15874 0.15985 0.15991 0.16002 0.16003 0.16062 0.16150 0.17241 0.21316 0.21954 0.22023 0.22800 0.23086 0.23533 0.24017 0.24849 0.24984 0.25256 0.25689 0.31652 0.33231 0.34481 0.34643 0.34676 0.34710 0.34737 0.34855 0.34927 0.35049 0.39881 0.40829 0.41109 0.41690 0.42390 0.42515 0.43428 0.44445 0.44636 0.45239 0.45915 0.46094 0.46465 0.46830 0.48085 0.50110 0.59820 0.83646 RFO step: Lambda=-1.61490883D-08. 1 2 0.00131200 0.00000086 0.00000045 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 3.44485 3.44387 2.57868 2.66279 1.95036 2.48301 2.69755 2.68430 2.68508 2.66375 2.07193 2.66175 2.06392 2.68398 2.69395 2.66140 2.06646 2.66396 2.06695 2.66439 2.06814 2.65858 2.06686 2.66165 2.06636 2.66849 2.06725 2.12650 2.04670 2.10999 1.99766 1.93742 2.06698 2.12376 2.09245 2.09919 2.09952 2.08448 2.09074 2.08760 2.10484 2.00964 2.18925 2.08430 2.07782 2.10148 2.10388 2.08643 2.09799 2.09877 2.08129 2.08215 2.11974 2.10741 2.06832 2.10745 2.09710 2.08609 2.10000 2.07071 2.10839 2.10409 2.07990 2.10708 2.09620 2.08007 2.07617 2.12695 3.14155 -0.00044 3.13594 -0.00595 -0.00525 3.13605 3.14008 -3.14083 0.00012 3.14100 -0.00081 -0.00031 3.14106 -3.14127 0.00034 0.00003 -3.14155 0.00011 3.14151 -3.14127 0.00013 0.00044 -3.14144 -3.14116 0.00015 3.14036 -0.00067 -0.00063 3.14153 -3.14048 0.00057 0.00044 3.14149 -3.14078 0.00038 0.00100 -3.14103 3.14050 -0.00066 -0.00080 3.14123 0.00043 -3.14114 3.14145 -0.00012 -0.00007 3.14149 -3.14111 0.00045 3.14151 -0.00005 -0.00011 3.14152 3.14150 -0.00013 -0.00006 3.14149 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00005 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00006 0.00003 -0.00003 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00004 -0.00002 0.00000 0.00001 -0.00004 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00002 0.00003 -0.00002 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00005 -0.00006 -0.00001 -0.00005 0.00006 -0.00003 0.00005 -0.00002 0.00001 -0.00003 0.00002 -0.00006 0.00004 0.00002 -0.00002 0.00009 0.00130 0.00130 0.00118 0.00118 0.00017 0.00019 0.00033 0.00006 0.00017 0.00006 0.00016 0.00000 -0.00008 0.00001 -0.00008 -0.00006 0.00000 -0.00016 -0.00010 -0.00008 0.00001 0.00001 0.00010 0.00013 0.00013 0.00000 0.00000 -0.00014 -0.00009 0.00001 0.00005 -0.00003 -0.00001 -0.00008 -0.00007 0.00009 0.00008 0.00001 -0.00001 0.00000 -0.00016 0.00000 -0.00016 -0.00002 0.00006 -0.00006 0.00002 -0.00022 -0.00002 -0.00006 0.00014 0.00023 0.00002 0.00015 -0.00006 -0.00004 0.00001 -0.00002 0.00004 0.00000 -0.00002 -0.00006 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00004 0.00000 0.00003 0.00001 0.00004 0.00001 -0.00004 0.00003 0.00001 0.00001 0.00010 0.00000 -0.00005 0.00002 -0.00001 0.00004 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00003 0.00002 -0.00005 -0.00004 -0.00006 0.00010 0.00002 -0.00002 -0.00001 0.00003 0.00001 -0.00004 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00018 0.00009 0.00048 0.00067 0.00058 0.00076 -0.00002 -0.00022 -0.00055 0.00019 0.00023 0.00002 0.00005 -0.00015 -0.00013 0.00003 0.00006 -0.00006 0.00003 -0.00010 0.00000 -0.00004 -0.00002 -0.00006 -0.00004 -0.00010 -0.00013 0.00021 0.00018 0.00018 0.00022 -0.00016 -0.00012 0.00000 0.00005 -0.00009 -0.00004 0.00005 -0.00001 0.00003 -0.00002 -0.00011 0.00013 -0.00008 0.00016 0.00002 -0.00006 -0.00002 -0.00010 0.00022 -0.00004 -0.00002 -0.00027 -0.00018 0.00008 -0.00009 0.00016 0.00002 0.00007 0.00002 0.00002 0.00000 -0.00003 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00008 -0.00002 0.00003 0.00001 0.00003 0.00001 0.00000 0.00000 0.00001 0.00002 0.00007 0.00000 -0.00003 0.00001 -0.00003 0.00004 -0.00001 0.00003 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00003 0.00001 -0.00004 -0.00003 -0.00001 0.00003 0.00001 -0.00007 0.00006 0.00000 0.00006 -0.00006 0.00000 -0.00003 0.00003 -0.00006 0.00005 0.00001 0.00016 0.00018 0.00178 0.00197 0.00176 0.00194 0.00015 -0.00002 -0.00022 0.00026 0.00040 0.00008 0.00022 -0.00015 -0.00021 0.00004 -0.00002 -0.00012 0.00003 -0.00026 -0.00011 -0.00012 -0.00001 -0.00005 0.00005 0.00003 0.00000 0.00021 0.00018 0.00005 0.00013 -0.00015 -0.00007 -0.00002 0.00004 -0.00017 -0.00011 0.00014 0.00007 0.00003 -0.00003 -0.00010 -0.00003 -0.00008 0.00000 0.00000 0.00000 -0.00008 -0.00008 0.00000 -0.00005 -0.00008 -0.00013 0.00006 0.00010 0.00006 0.00011 3.44487 3.44394 2.57870 2.66281 1.95036 2.48298 2.69751 2.68430 2.68509 2.66377 2.07195 2.66175 2.06392 2.68407 2.69393 2.66143 2.06647 2.66399 2.06696 2.66439 2.06814 2.65859 2.06687 2.66172 2.06636 2.66846 2.06727 2.12646 2.04675 2.10998 1.99770 1.93744 2.06700 2.12375 2.09244 2.09919 2.09955 2.08444 2.09075 2.08759 2.10484 2.00963 2.18925 2.08431 2.07784 2.10146 2.10389 2.08644 2.09797 2.09877 2.08132 2.08216 2.11970 2.10739 2.06831 2.10748 2.09711 2.08602 2.10006 2.07071 2.10844 2.10404 2.07990 2.10705 2.09623 2.08001 2.07622 2.12696 -3.14148 -0.00025 3.13772 -0.00398 -0.00350 3.13799 3.14023 -3.14085 -0.00010 3.14125 -0.00041 -0.00024 3.14128 -3.14141 0.00013 0.00007 -3.14157 -0.00001 3.14155 -3.14153 0.00003 0.00033 -3.14145 -3.14121 0.00020 3.14039 -0.00068 -0.00042 -3.14148 -3.14043 0.00070 0.00029 3.14141 -3.14081 0.00042 0.00082 -3.14113 3.14064 -0.00058 -0.00076 3.14120 0.00032 -3.14116 3.14137 -0.00011 -0.00007 3.14149 -3.14119 0.00037 3.14150 -0.00010 -0.00020 3.14139 3.14156 -0.00003 0.00000 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000007 0.004450 0.001312 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.424778e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 3 3 4 4 6 6 7 7 8 8 9 9 10 10 11 11 13 13 14 14 15 15 16 16 12 17 5 6 24 5 9 7 8 10 18 11 19 13 14 12 20 12 21 15 22 16 23 17 25 17 26 1.8229 1.8224 1.3646 1.4091 1.0321 1.314 1.4275 1.4205 1.4209 1.4096 1.0964 1.4085 1.0922 1.4203 1.4256 1.4084 1.0935 1.4097 1.0938 1.4099 1.0944 1.4069 1.0937 1.4085 1.0935 1.4121 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 5 5 6 5 3 3 3 7 6 6 10 6 6 11 4 4 13 7 7 12 8 8 12 1 1 10 9 9 15 9 9 16 13 13 17 14 14 17 2 2 15 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 24 24 9 4 7 8 8 10 18 18 11 19 19 13 14 14 12 20 20 12 21 21 10 11 11 15 22 22 16 23 23 17 25 25 17 26 26 15 16 16 121.8392 117.2674 120.8933 114.4577 111.0061 118.4291 121.6826 119.8883 120.2747 120.2935 119.4318 119.7908 119.6105 120.5987 115.1437 125.4347 119.4217 119.0506 120.4059 120.5435 119.5435 120.2059 120.2506 119.2494 119.2985 121.4521 120.746 118.5061 120.7479 120.1549 119.5239 120.3212 118.6428 120.8016 120.5557 119.1695 120.727 120.1034 119.1789 118.9558 121.8652 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 6 24 5 5 24 24 9 5 5 3 3 8 8 3 3 7 7 6 6 18 18 6 6 19 19 4 4 14 14 4 4 13 13 7 7 20 20 8 8 21 21 9 9 22 22 9 9 23 23 13 13 25 25 14 14 26 3 3 3 3 3 3 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 5 5 6 6 6 6 5 9 9 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 4 4 7 8 7 8 3 13 14 10 18 10 18 11 19 11 19 12 20 12 20 12 21 12 21 15 22 15 22 16 23 16 23 1 11 1 11 1 10 1 10 17 25 17 25 17 26 17 26 2 16 2 16 2 15 2 -180.0026 -0.025 179.6759 -0.3408 -0.3009 179.6824 179.9132 -179.9562 0.0066 179.9658 -0.0466 -0.0178 179.9697 -179.9812 0.0192 0.0018 -179.9977 0.0063 179.9954 -179.9814 0.0077 0.0254 -179.9912 -179.9751 0.0083 179.9293 -0.0387 -0.0359 -180.0039 -179.9361 0.0325 0.0252 179.9939 -179.9536 0.0216 0.0573 -179.9675 179.9376 -0.0376 -0.0458 179.979 0.0246 -179.9739 179.9918 -0.0066 -0.0038 179.9942 -179.9722 0.0258 179.995 -0.0026 -0.0066 179.9958 179.9947 -0.0077 -0.0033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 257.05449999999985 AuxInfo=1/0/N:10,11,15,16,7,8,13,14,12,17,6,9,1,2,3,4,5/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2/rA:26ClClNN2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;s3;s6;s6;s4;s7;s8;s1s10s11;s9;s9;s13;s14;s2s15s16;s7;s8;s10;s11;s13;s14;s3;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.891891 0.000000 5.922692 7.996912 0.000000 7.943149 5.922736 2.207406 0.000000 6.720033 6.690914 1.356485 1.265507 0.000000 4.493973 9.034036 1.429976 3.520516 2.398237 0.000000 3.989250 10.349425 2.421202 4.628213 3.660068 1.411454 0.000000 3.990170 8.949651 2.487592 4.100493 2.837240 1.408984 2.451595 0.000000 8.963543 4.487917 3.543934 1.441513 2.320278 4.718464 5.945034 4.992576 0.000000 2.694678 11.442172 3.704979 5.895586 4.819584 2.423378 1.394473 2.817411 7.138705 0.000000 2.695913 10.197393 3.747351 5.491454 4.229779 2.420506 2.815629 1.393776 6.369238 2.442983 0.000000 1.722838 11.358113 4.200006 6.235722 5.027798 2.771136 2.408516 2.409631 7.301202 1.397499 1.398314 0.000000 9.613125 3.989360 4.398810 2.457431 3.212771 5.501967 6.727705 5.681921 1.406746 7.882561 7.013483 7.988688 0.000000 9.611912 3.989359 4.398075 2.457546 3.211859 5.501062 6.727631 5.679911 1.406745 7.882226 7.011569 7.987554 2.450276 0.000000 10.804919 2.694657 5.739639 3.729604 4.492585 6.807802 8.074436 6.860449 2.419054 9.199075 8.157267 9.218910 1.395607 2.818266 0.000000 10.803849 2.694656 5.739080 3.729681 4.491938 6.807076 8.074378 6.858794 2.419057 9.198794 8.155631 9.217935 2.818269 1.395609 2.446626 0.000000 11.332633 1.724885 6.279485 4.198764 4.986367 7.350809 8.646341 7.356696 2.763032 9.768341 8.650971 9.753982 2.406843 2.406841 1.397710 1.397709 0.000000 4.845496 10.614699 2.640864 4.726539 3.993116 2.181622 1.088516 3.441651 6.134674 2.150901 3.904136 3.394867 6.932583 6.933248 8.307047 8.307605 8.891861 0.000000 4.854568 8.039321 2.741433 3.754947 2.533044 2.176580 3.441615 1.091841 4.367463 3.909248 2.158770 3.402528 4.995351 4.992395 6.061874 6.059450 6.507709 4.346710 0.000000 2.844519 12.450539 4.581143 6.788545 5.783473 3.417630 2.161415 3.908630 8.088581 1.091294 3.428715 2.165603 8.836316 8.836397 10.176536 10.176610 10.761635 2.482052 5.000472 0.000000 2.845348 10.361547 4.642751 6.160640 4.900240 3.414813 3.907155 2.160769 6.858880 3.428494 1.091608 2.166004 7.428578 7.426102 8.460281 8.458119 8.910933 4.995638 2.491608 4.324249 0.000000 9.333577 4.856136 4.273019 2.682591 3.271379 5.311273 6.455620 5.544530 2.170694 7.586028 6.829336 7.730588 1.089736 3.435468 2.161718 3.907959 3.400530 6.638304 4.959009 8.503597 7.281522 0.000000 9.331368 4.856131 4.271686 2.682781 3.269798 5.309618 6.455486 5.540887 2.170695 7.585415 6.825858 7.728516 3.435468 1.089734 3.907954 2.161713 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1.408352 1.409707 0.000000 10.459111 4.103465 4.610704 2.403716 3.576252 5.930766 7.027641 6.418381 1.420303 8.334142 7.824593 8.664437 0.000000 9.127614 4.104945 4.160373 2.535672 2.798210 5.094887 6.452233 5.033015 1.425577 7.522035 6.344053 7.458930 2.457393 0.000000 11.598911 2.794266 5.912361 3.717439 4.763090 7.174441 8.342505 7.502969 2.460221 9.610679 8.889381 9.835584 1.409932 2.841555 0.000000 10.405972 2.794107 5.561592 3.797807 4.202088 6.493004 7.857470 6.349326 2.454891 8.908692 7.609554 8.784075 2.830072 1.406859 2.465335 0.000000 11.553915 1.822418 6.284660 4.234685 4.987729 7.390925 8.682239 7.451287 2.811234 9.842830 8.774080 9.866774 2.423961 2.431016 1.408487 1.412104 0.000000 4.965392 10.715170 2.660486 4.694362 4.023898 2.188858 1.096419 3.455028 6.091935 2.169789 3.924960 3.421640 7.011551 6.820829 8.385586 8.221511 8.895819 0.000000 4.975232 8.225872 2.712110 3.851302 2.557575 2.178376 3.446353 1.092179 4.466770 3.931333 2.177835 3.430333 5.873793 4.188104 6.825691 5.432821 6.618591 4.354820 0.000000 2.927563 12.607877 4.606666 6.808919 5.839099 3.447653 2.177856 3.932694 8.106867 1.093523 3.447665 2.178198 9.204889 8.541940 10.519009 9.937704 10.825230 2.501847 5.024846 0.000000 2.924795 10.587717 4.641152 6.266252 4.952303 3.441857 3.922288 2.174985 6.979447 3.445683 1.093785 2.176515 8.381618 6.644149 9.335212 7.802965 9.060451 5.018687 2.514779 4.346117 0.000000 10.657828 4.976564 4.645302 2.570468 3.875794 6.038680 6.967829 6.746375 2.167641 8.336534 8.149610 8.838631 1.094410 3.440948 2.182532 3.924268 3.425196 6.781275 6.359852 9.117843 8.818671 0.000000 8.234414 4.968752 3.840253 2.800160 2.523324 4.512600 5.921786 4.202370 2.182941 6.855819 5.437231 6.635499 3.446535 1.093734 3.935258 2.174662 3.427542 6.445929 3.259644 7.914194 5.643533 4.338920 0.000000 6.611820 8.385670 1.032086 2.329053 2.053715 2.131696 2.640397 3.405702 3.754180 4.044839 4.576948 4.814147 4.590634 4.683091 5.973357 6.039629 6.563631 2.424401 3.739997 4.748641 5.540614 4.380520 4.566790 0.000000 12.596603 2.925887 6.793006 4.585766 5.724528 8.105272 9.208559 8.519832 3.454478 10.515767 9.916014 10.815502 2.182319 3.934975 1.093472 3.453531 2.178407 9.161522 7.881663 11.385225 10.395138 2.529394 5.028695 6.737177 0.000000 10.608427 2.916041 6.255865 4.706132 4.895378 7.026741 8.430307 6.670885 3.451778 9.370205 7.823095 9.087584 3.923898 2.179149 3.450265 1.093944 2.177232 8.903074 5.664380 10.431563 7.864722 5.018162 2.517980 6.847541 4.348064 0.000000 1.4922347 0.0958370 0.0900536 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= 182 182 182 182 182 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 41423 LenC2= 6599 LenP2D= 21297. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 6.76D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 182 182 182 182 182 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1545.71909669217 -1545.75649667222 -0.037399980052 -1545.89952403702 -0.143027364800 -1545.16343142088 0.736092616140 -1545.87506681912 -0.711635398236 -1545.97902174264 -0.103954923524 -1545.97929608997 -0.000274347327 -1545.97957570756 -0.000279617591 -1545.97959279428 -0.000017086713 -1545.97972073079 -0.000127936514 -1545.97971965489 0.000001075904 -1545.97972112304 -0.000001468159 -1545.97972107751 0.000000045538 -1545.97972125204 -0.000000174532 -1545.97972125462 -0.000000002581 -1545.97972125469 -0.000000000075 -1545.97972125472 -0.000000000020 -1545.97972125473 -0.000000000011 -1545.97972125 18 1.541153722554e+03 -6.025252329437e+03 1.746749866284e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077863. IVT= 145898 IEndB= 145898 NGot= 939524096 MDV= 720753694 LenX= 720753694 LenY= 720711637 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.15890746e-01 -7.08075453e-01 -1.16555399e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 17 17 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.042700544 0.020934027 0.000040645 0.043616283 0.017891803 0.000025914 -0.016248297 0.009131417 0.000038279 0.029962310 -0.027942252 -0.000027797 -0.021319042 0.026545896 0.000011572 0.013809774 -0.014571114 -0.000038633 0.003806121 -0.000682133 -0.000008132 0.011901002 0.003285807 -0.000002467 -0.016778243 -0.005176660 -0.000003897 -0.005625629 -0.005678577 -0.000001340 0.000371807 0.005227795 0.000007477 0.020820574 -0.010138887 -0.000019031 -0.004847096 -0.002462932 0.002929528 -0.004864395 -0.002439164 -0.002938089 0.001668776 0.001456255 0.006704266 0.001665949 0.001487634 -0.006696086 -0.020985845 -0.008708926 -0.000016151 0.001272422 -0.005086779 -0.000003695 0.001178905 -0.001732638 -0.000002360 -0.001828475 -0.000484121 0.000001614 -0.000480918 0.001490856 0.000000634 -0.001834818 -0.001413664 0.002144549 -0.001837400 -0.001402405 -0.002153480 0.006104538 -0.001452810 0.000001192 0.001586845 0.000957816 0.001577235 0.001585396 0.000963758 -0.001571745 0.043616283 0.011309697 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1546.00354316774 -1546.00359902381 -0.000055856071 -1546.00359920003 -0.000000176216 -1546.00359917219 0.000000027834 -1546.00359925617 -0.000000083975 -1546.00359925870 -0.000000002538 -1546.00359925875 -0.000000000046 -1546.00359925878 -0.000000000027 -1546.00359925879 -0.000000000013 -1546.00359926 9 1.540383044854e+03 -5.993906961574e+03 1.731497699410e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077863. IVT= 145898 IEndB= 145898 NGot= 939524096 MDV= 720753694 LenX= 720753694 LenY= 720711637 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.708425 -100.707900 -14.092346 -14.082502 -14.042122 -9.977709 -9.974907 -9.974275 -9.953978 -9.935323 -9.934911 -9.933403 -9.929934 -9.928811 -9.928579 -9.924980 -9.924833 -9.187423 -9.186916 -7.013204 -7.012628 -6.999427 -6.999125 -6.999038 -6.998568 -1.005573 -0.876790 -0.819712 -0.813341 -0.777687 -0.760690 -0.713792 -0.704743 -0.699033 -0.666054 -0.625652 -0.588043 -0.575325 -0.556560 -0.546001 -0.518267 -0.494550 -0.448802 -0.446579 -0.433143 -0.427456 -0.419330 -0.416162 -0.405971 -0.402242 -0.396949 -0.370307 -0.361919 -0.355016 -0.353268 -0.339606 -0.334214 -0.325996 -0.324074 -0.295293 -0.274569 -0.273297 -0.266871 -0.252598 -0.247530 -0.232235 -0.216171 -0.193901 -0.110641 -0.062738 -0.056413 -0.040799 -0.023069 -0.020225 -0.018191 0.047987 0.081806 0.084517 0.090055 0.098297 0.110697 0.123284 0.133469 0.136714 0.139900 0.145532 0.152732 0.166188 0.176590 0.196177 0.200468 0.202872 0.212281 0.234994 0.255604 0.262546 0.262708 0.266044 0.288230 0.294289 0.309084 0.309991 0.315325 0.320187 0.322831 0.328548 0.331564 0.336026 0.343646 0.354200 0.359407 0.361567 0.371556 0.380320 0.381590 0.388563 0.389720 0.395932 0.400605 0.404414 0.411383 0.415816 0.422351 0.436271 0.447533 0.458097 0.459779 0.466108 0.475437 0.483223 0.504980 0.511870 0.548082 0.580926 0.587683 0.592944 0.599056 0.604327 0.612833 0.617669 0.620610 0.627232 0.653013 0.682326 0.682913 0.686283 0.710688 0.721532 0.738685 0.756747 0.781253 0.797214 0.808194 0.865626 0.869237 0.914325 0.924530 0.927214 0.945827 0.949229 0.966422 0.978143 1.014419 1.030020 1.055695 1.071133 1.087239 1.127013 1.146767 1.159285 1.200556 1.234848 1.264582 1.301501 1.317871 1.424350 1.436950 1.485459 1.512829 5.869568 5.869850 5.900578 5.901146 5.903818 5.904496 8.793359 8.800363 22.234701 22.249496 22.495704 22.503755 22.547650 22.553053 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37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74383 1.22402 0.97457 1.01044 1.08790 0.92813 1.78581 1.80063 1.80110 0.22859 0.22764 0.22782 0.70807 0.89455 0.89826 0.63904 0.92731 0.94619 0.74383 1.22402 0.97458 1.01042 1.08819 0.92796 1.78491 1.80067 1.80195 0.22865 0.22763 0.22774 0.69684 0.89514 0.90910 0.62124 0.92752 0.96187 1.15919 0.83098 0.83368 0.74777 0.93668 1.04089 1.11218 0.09420 0.28145 0.36573 1.15988 0.83010 0.89504 0.83550 0.87995 1.03754 0.95045 0.01347 0.28251 0.28298 1.16004 0.82996 0.91063 0.87366 0.84317 1.02876 0.93549 -0.02700 0.22113 0.24071 1.17437 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0.23258 0.51105 0.23266 0.51127 0.23450 0.51119 0.22568 0.48453 0.20688 0.51121 0.23118 0.51116 0.23391 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl Cl N N N C C C C C C C C C C C C H H H H H H H H H -0.053892 -0.052273 -0.402744 -0.167398 -0.016560 0.488212 -0.399024 -0.350857 0.175006 -0.175244 -0.170937 -0.129241 -0.331353 -0.277627 -0.188166 -0.185471 -0.115177 0.231846 0.269815 0.256288 0.256293 0.254235 0.263132 0.308590 0.257611 0.254936 0.00000 -3.52216873e-01 -6.16375823e-01 4.08755807e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8952 -1.5667 1.0390 2.0821 -132.1101 -104.7483 -111.9686 3.3340 -2.9547 -8.6969 -15.8344 11.5274 4.3071 3.3340 -2.9547 -8.6969 1.8580 -41.4765 45.9144 -6.0558 -83.4375 64.8347 3.2820 -13.0778 16.5813 0.8456 -13834.9062 -687.9675 -456.3988 2.7592 -363.6233 -6.7376 167.1647 -317.2584 197.0863 -2182.5939 -2233.5212 -168.6586 -40.1269 -110.0048 -12.3283 0 -1546.0035993 4.784E-9 1.45E-5 -11.7725225,8.5703073,3.2022152,2.4787825,-2.1967823,-6.4658957 C01 [X(C12H9Cl2N3)] -0.3522169 -0.6163758 0.4087558 @ 0.000000749 -0.000002941 -0.000000225 0.000015961 0.000004636 0.000000181 0.000015181 -0.000008210 0.000001893 0.000018924 0.000007998 -0.000014906 -0.000008969 0.000010804 0.000006430 -0.000006046 0.000005723 0.000006317 0.000008765 -0.000000194 0.000002395 0.000002778 -0.000007211 -0.000010046 -0.000060125 0.000029082 -0.000002005 0.000003607 -0.000010046 -0.000001161 0.000010994 0.000003315 0.000002111 -0.000025221 0.000008387 -0.000001026 0.000055473 -0.000019775 0.000007296 0.000006926 -0.000012602 -0.000003978 -0.000012722 -0.000030077 0.000029110 0.000016181 -0.000013741 0.000006838 -0.000019348 0.000035270 -0.000026220 -0.000002219 -0.000001806 0.000009050 0.000002551 0.000001989 0.000001831 -0.000001119 -0.000001978 0.000005262 0.000000376 0.000001201 0.000000611 -0.000010145 -0.000001524 -0.000000714 -0.000010744 0.000000929 0.000001871 -0.000004677 -0.000007811 -0.000008762 0.000006417 0.000004833 -0.000008314 -0.000003549 0.000003748 -0.000003838 257.05449999999985 AuxInfo=1/0/N:10,11,15,16,7,8,13,14,12,17,6,9,1,2,3,4,5/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2/rA:26ClClNN2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;s3;s6;s6;s4;s7;s8;s1s10s11;s9;s9;s13;s14;s2s15s16;s7;s8;s10;s11;s13;s14;s3;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000257535 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H9Cl2N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 257.05449999999985 0 1 AuxInfo=1/0/N:10,11,15,16,7,8,13,14,12,17,6,9,1,2,3,4,5/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2/rA:26ClClNN2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;s3;s6;s6;s4;s7;s8;s1s10s11;s9;s9;s13;s14;s2s15s16;s7;s8;s10;s11;s13;s14;s3;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31274.inp" -scrdir="/scratch/" chk=000257535-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 000257535 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 35 35 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000034 0.015209 0.006452 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.691404e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1176.0225809183 204 468 204 68 68 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 257.05449999999985 AuxInfo=1/0/N:10,11,15,16,7,8,13,14,12,17,6,9,1,2,3,4,5/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2/rA:26ClClNN2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;s3;s6;s6;s4;s7;s8;s1s10s11;s9;s9;s13;s14;s2s15s16;s7;s8;s10;s11;s13;s14;s3;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.197013 0.000000 6.041137 8.094813 0.000000 8.118241 6.056632 2.207714 0.000000 6.882862 6.781423 1.364579 1.313952 0.000000 4.632530 9.164091 1.409089 3.539097 2.424112 0.000000 4.107254 10.478621 2.430852 4.631086 3.697243 1.420470 0.000000 4.111318 9.125768 2.471349 4.176327 2.875665 1.420886 2.459300 0.000000 9.147111 4.633646 3.514764 1.427480 2.305923 4.725347 5.939437 5.065444 0.000000 2.795609 11.608310 3.726303 5.930502 4.876428 2.454301 1.409597 2.839193 7.171498 0.000000 2.797409 10.401643 3.748011 5.579151 4.283000 2.447773 2.828546 1.408536 6.463301 2.458170 0.000000 1.822937 11.557473 4.218244 6.307284 5.091865 2.809595 2.428659 2.435038 7.376858 1.408353 1.409707 0.000000 10.459111 4.103465 4.610704 2.403717 3.576254 5.930767 7.027641 6.418382 1.420304 8.334142 7.824593 8.664438 0.000000 9.127614 4.104945 4.160374 2.535672 2.798211 5.094888 6.452232 5.033016 1.425578 7.522035 6.344053 7.458931 2.457394 0.000000 11.598911 2.794266 5.912361 3.717440 4.763091 7.174442 8.342505 7.502970 2.460222 9.610679 8.889381 9.835584 1.409933 2.841555 0.000000 10.405972 2.794108 5.561592 3.797807 4.202088 6.493004 7.857469 6.349326 2.454892 8.908692 7.609554 8.784075 2.830073 1.406859 2.465335 0.000000 11.553915 1.822419 6.284660 4.234685 4.987730 7.390926 8.682239 7.451288 2.811235 9.842830 8.774080 9.866775 2.423961 2.431016 1.408487 1.412104 0.000000 4.965392 10.715170 2.660485 4.694361 4.023897 2.188858 1.096419 3.455028 6.091934 2.169789 3.924960 3.421641 7.011551 6.820828 8.385586 8.221511 8.895819 0.000000 4.975231 8.225873 2.712110 3.851302 2.557574 2.178376 3.446352 1.092179 4.466770 3.931333 2.177834 3.430332 5.873794 4.188104 6.825692 5.432822 6.618591 4.354820 0.000000 2.927564 12.607877 4.606666 6.808918 5.839098 3.447652 2.177856 3.932694 8.106866 1.093522 3.447665 2.178198 9.204889 8.541940 10.519009 9.937704 10.825229 2.501847 5.024846 0.000000 2.924794 10.587718 4.641152 6.266251 4.952303 3.441857 3.922287 2.174984 6.979447 3.445683 1.093784 2.176515 8.381618 6.644150 9.335213 7.802965 9.060451 5.018687 2.514779 4.346116 0.000000 10.657827 4.976565 4.645301 2.570468 3.875794 6.038680 6.967828 6.746374 2.167641 8.336533 8.149609 8.838631 1.094410 3.440948 2.182532 3.924268 3.425196 6.781274 6.359852 9.117842 8.818670 0.000000 8.234413 4.968753 3.840253 2.800160 2.523324 4.512600 5.921785 4.202371 2.182941 6.855819 5.437231 6.635499 3.446535 1.093734 3.935259 2.174662 3.427543 6.445928 3.259645 7.914194 5.643533 4.338920 0.000000 6.611820 8.385670 1.032086 2.329052 2.053715 2.131697 2.640397 3.405703 3.754179 4.044839 4.576949 4.814148 4.590634 4.683091 5.973357 6.039629 6.563631 2.424401 3.739997 4.748641 5.540614 4.380519 4.566790 0.000000 12.596602 2.925887 6.793006 4.585767 5.724528 8.105273 9.208559 8.519832 3.454478 10.515767 9.916014 10.815502 2.182319 3.934975 1.093472 3.453531 2.178406 9.161522 7.881663 11.385225 10.395138 2.529394 5.028695 6.737177 0.000000 10.608426 2.916041 6.255865 4.706132 4.895378 7.026742 8.430307 6.670885 3.451779 9.370205 7.823095 9.087585 3.923899 2.179149 3.450266 1.093944 2.177233 8.903074 5.664381 10.431562 7.864722 5.018162 2.517980 6.847541 4.348064 0.000000 C12H9Cl2N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 257.05449999999985 AuxInfo=1/0/N:10,11,15,16,7,8,13,14,12,17,6,9,1,2,3,4,5/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2/rA:26ClClNN2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;s3;s6;s6;s4;s7;s8;s1s10s11;s9;s9;s13;s14;s2s15s16;s7;s8;s10;s11;s13;s14;s3;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4922342 0.0958370 0.0900536 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= 8256 NPrTT= 41423 LenC2= 6599 LenP2D= 21297. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 6.76D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 182 182 182 182 182 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1545.75293367569 -1545.72195593612 0.030977739568 -1545.87903836935 -0.157082433231 -1545.50462352286 0.374414846488 -1545.97405755134 -0.469434028475 -1546.00129059902 -0.027233047685 -1546.00329558434 -0.002004985315 -1546.00345043079 -0.000154846456 -1546.00347624354 -0.000025812745 -1546.00348117837 -0.000004934830 -1546.00360740263 -0.000126224259 -1546.00360702314 0.000000379487 -1546.00360747932 -0.000000456182 -1546.00360766291 -0.000000183585 -1546.00360774914 -0.000000086228 -1546.00360775105 -0.000000001918 -1546.00360775133 -0.000000000275 -1546.00360775134 -0.000000000012 -1546.00360775137 -0.000000000025 -1546.00360775 19 1.540382868695e+03 -5.993906323089e+03 1.731497265724e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078195. IVT= 146230 IEndB= 146230 NGot= 939524096 MDV= 720753362 LenX= 720753362 LenY= 720711305 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222939983. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.14D-14 1.23D-09 XBig12= 1.80D+03 3.76D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.14D-14 1.23D-09 XBig12= 4.23D+02 4.57D+00. 78 vectors produced by pass 2 Test12= 1.14D-14 1.23D-09 XBig12= 1.92D+00 1.81D-01. 78 vectors produced by pass 3 Test12= 1.14D-14 1.23D-09 XBig12= 2.28D-03 7.59D-03. 72 vectors produced by pass 4 Test12= 1.14D-14 1.23D-09 XBig12= 4.50D-07 6.60D-05. 17 vectors produced by pass 5 Test12= 1.14D-14 1.23D-09 XBig12= 5.47D-11 6.57D-07. 2 vectors produced by pass 6 Test12= 1.14D-14 1.23D-09 XBig12= 7.12D-15 7.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 403 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 451.610 -1.456 164.128 -0.081 0.101 62.019 845.644 3.556 350.242 -0.258 0.277 89.385 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1287.300S 2018-02-23T01:57:01.000+01:00 -100.70843 -100.70790 -14.09236 -14.08251 -14.04213 -9.97772 -9.97491 -9.97428 -9.95398 -9.93533 -9.93491 -9.93341 -9.92993 -9.92881 -9.92858 -9.92498 -9.92483 -9.18743 -9.18692 -7.01321 -7.01263 -6.99944 -6.99913 -6.99904 -6.99857 -1.00558 -0.87679 -0.81971 -0.81334 -0.77769 -0.76069 -0.71379 -0.70474 -0.69903 -0.66606 -0.62565 -0.58805 -0.57532 -0.55656 -0.54600 -0.51827 -0.49455 -0.44880 -0.44658 -0.43314 -0.42746 -0.41934 -0.41616 -0.40597 -0.40224 -0.39695 -0.37031 -0.36192 -0.35501 -0.35327 -0.33961 -0.33422 -0.32600 -0.32408 -0.29529 -0.27457 -0.27330 -0.26687 -0.25260 -0.24754 -0.23224 -0.21618 -0.19390 -0.11065 -0.06274 -0.05641 -0.04080 -0.02307 -0.02023 -0.01819 0.04798 0.08181 0.08451 0.09006 0.09829 0.11067 0.12328 0.13346 0.13671 0.13990 0.14553 0.15273 0.16617 0.17657 0.19616 0.20046 0.20283 0.21225 0.23498 0.25558 0.26255 0.26269 0.26603 0.28822 0.29428 0.30908 0.30998 0.31529 0.32016 0.32280 0.32853 0.33154 0.33604 0.34366 0.35422 0.35941 0.36154 0.37156 0.38032 0.38161 0.38858 0.38970 0.39600 0.40057 0.40444 0.41138 0.41582 0.42235 0.43626 0.44751 0.45809 0.45978 0.46610 0.47544 0.48319 0.50497 0.51184 0.54809 0.58094 0.58767 0.59294 0.59907 0.60433 0.61282 0.61767 0.62062 0.62723 0.65300 0.68231 0.68291 0.68627 0.71067 0.72154 0.73864 0.75676 0.78124 0.79720 0.80819 0.86562 0.86923 0.91433 0.92454 0.92720 0.94581 0.94921 0.96641 0.97814 1.01444 1.02999 1.05568 1.07110 1.08722 1.12702 1.14673 1.15925 1.20054 1.23483 1.26455 1.30146 1.31783 1.42435 1.43695 1.48543 1.51281 5.86961 5.86985 5.90059 5.90115 5.90383 5.90450 8.79335 8.80036 22.23470 22.24949 22.49570 22.50376 22.54764 22.55305 22.59966 22.60884 22.66460 22.67186 22.74450 22.75547 31.36673 31.50434 31.55971 217.69439 217.70236 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl Cl N N N C C C C C C C C C C C C H H H H H H H H H -0.053889 -0.052249 -0.402693 -0.167333 -0.016559 0.488031 -0.398962 -0.350815 0.174953 -0.175276 -0.170878 -0.129262 -0.331341 -0.277609 -0.188151 -0.185411 -0.115255 0.231835 0.269815 0.256300 0.256285 0.254223 0.263132 0.308593 0.257606 0.254910 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl N N N C C C C C C C C C C C C -0.053889 -0.052249 -0.094100 -0.167333 -0.016559 0.488031 -0.167127 -0.080999 0.174953 0.081024 0.085407 -0.129262 -0.077118 -0.014477 0.069456 0.069499 -0.115255 0.00000 -3.32466636e-01 7.48713297e-01 4.12226333e-06 4.51609661e+02 -1.45587045e+00 1.64127769e+02 -8.13674933e-02 1.01499972e-01 6.20193238e+01 -11.1792 -0.0016 0.0010 0.0013 2.3590 2.4699 21.1691 31.9257 37.4337 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.1021 31.8719 37.4333 68.2255 131.1271 136.8754 194.8415 198.5333 216.3756 252.2586 290.5208 322.8258 351.2015 362.6870 409.5407 413.7346 414.0436 452.4015 503.2070 519.1994 569.5401 619.2477 623.7237 655.5582 695.0081 699.4261 708.4828 715.3118 802.1592 811.5828 825.7350 831.3246 844.5048 911.9278 939.3449 959.5333 963.4612 971.1016 991.0619 992.5445 1068.2667 1072.2310 1102.1223 1107.1536 1159.2726 1161.6941 1178.3711 1210.5490 1264.1058 1286.5366 1294.8233 1350.8166 1369.7139 1379.0435 1406.1560 1410.9653 1464.4176 1470.4367 1502.7322 1572.9443 1590.6097 1593.4904 1607.5661 3133.0458 3157.0720 3157.9249 3164.8987 3174.4138 3176.6247 3179.8835 3189.5238 3390.9258 3.8536 5.4535 11.2637 9.7912 7.7232 8.7533 11.5395 7.4804 5.1164 8.2715 5.7683 6.2620 13.3335 6.1218 2.9790 4.8142 3.1567 9.0840 2.7982 2.9044 7.3210 7.2263 7.2184 7.4074 7.0127 2.5178 1.7578 2.6896 6.1270 1.3292 1.2579 1.4682 1.5748 4.5010 1.3488 1.3528 1.3427 1.3485 3.8965 3.7601 2.8322 2.7895 1.4120 1.3766 3.2651 1.2443 1.1433 3.2723 2.0845 1.2930 1.3215 7.4015 5.8035 7.8407 4.2335 3.7120 2.2397 2.0347 2.6017 7.4785 6.6248 6.4400 6.3310 1.0901 1.0884 1.0882 1.0897 1.0956 1.0967 1.0977 1.0961 1.0746 0.0010 0.0033 0.0093 0.0269 0.0782 0.0966 0.2581 0.1737 0.1411 0.3101 0.2868 0.3845 0.9690 0.4745 0.2944 0.4855 0.3188 1.0954 0.4175 0.4613 1.3992 1.6327 1.6545 1.8756 1.9958 0.7257 0.5198 0.8108 2.3228 0.5158 0.5053 0.5978 0.6617 2.2054 0.7012 0.7339 0.7344 0.7493 2.2549 2.1825 1.9043 1.8896 1.0105 0.9942 2.5854 0.9893 0.9354 2.8253 1.9625 1.2609 1.3054 7.9573 6.4151 8.7854 4.9319 4.3540 2.8299 2.5921 3.4616 10.9016 9.8753 9.6346 9.6396 6.3042 6.3915 6.3937 6.4312 6.5046 6.5201 6.5398 6.5696 7.2800 0.1463 0.0001 0.3265 0.0243 0.0670 2.0075 0.1162 3.2587 7.2131 2.2688 4.0304 0.5796 39.1645 3.0598 0.0090 7.8636 0.5145 6.5057 36.8813 14.0406 56.6851 1.6663 1.8286 1.9266 4.9282 12.5419 44.8821 32.4392 32.0102 33.7933 4.4447 36.9360 93.6227 1.7056 0.9022 1.1865 0.6947 0.0843 32.3670 26.9792 88.2480 69.9300 31.9014 4.6741 176.3596 0.9676 2.7416 24.1568 299.9732 24.0184 0.4433 155.1017 24.3808 63.5212 3.2306 10.9822 173.1194 78.2867 391.2309 4.3835 1.1996 23.1571 50.5562 10.4406 4.7478 0.2611 2.9119 5.2151 7.0660 3.1055 0.9136 10.6579 17 17 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.07 0.00 0.00 -0.01 0.00 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.04 0.00 0.00 0.15 0.00 0.00 -0.09 0.00 0.00 0.01 0.00 0.00 0.12 0.00 0.00 -0.12 0.00 0.00 -0.02 0.00 0.00 -0.20 0.00 0.00 0.22 0.00 0.00 -0.21 0.00 0.00 0.21 0.00 0.00 -0.01 0.00 0.00 0.26 0.00 0.00 -0.18 0.00 0.00 0.20 0.00 0.00 -0.23 0.00 0.00 -0.35 0.00 0.00 0.39 0.00 0.00 0.09 0.00 0.00 -0.37 0.00 0.00 0.38 0.00 0.00 0.13 0.00 0.00 0.15 0.00 0.00 -0.10 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