Gaussian 09 GINC-KIMIK2078 CBGUSER 000290499 EM64L-G09RevD.01 12-Apr-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 186.16679999999997 0 1 AuxInfo=1/0/N:12,11,10,9,7,5,8,6,13,4,2,3,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1/rA:24SOO1NCC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1;s1;s5;s4s6;s6;s8;s9;s10s11;s2s3s7;s5;s5;s7;s7;s9;s10;s11;s12;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31361.inp" -scrdir="/scratch/" chk=000290499.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000290499 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 9 9 10 10 11 11 12 5 6 13 24 13 8 22 23 7 14 15 8 9 13 16 17 10 11 18 12 19 12 20 21 1.8295 1.7459 1.3802 0.9938 1.2066 1.4033 1.0092 1.0134 1.5181 1.1082 1.107 1.4118 1.3981 1.5008 1.1158 1.1177 1.4192 1.3936 1.0925 1.3891 1.0861 1.4046 1.0864 1.0912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 13 8 8 22 1 1 1 7 7 14 1 1 8 5 5 5 13 13 16 4 4 6 6 6 11 8 8 12 9 9 12 10 10 11 2 2 3 1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 6 24 22 23 23 7 14 15 14 15 15 8 9 9 13 16 17 16 17 17 6 10 10 11 18 18 12 19 19 12 20 20 11 21 21 3 7 7 102.5447 112.7991 117.1118 117.8187 113.0254 105.9713 110.2565 110.2962 111.7632 112.1616 106.4471 120.2945 119.0594 120.5974 110.9363 111.6579 111.3664 109.7183 108.4009 104.5303 121.2101 119.7505 118.9158 120.1112 119.8888 119.9997 119.7009 120.0427 120.2522 119.67 120.3444 119.9855 121.0025 119.6056 119.3918 119.5852 109.1913 131.2208 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 5 5 24 24 22 22 23 23 1 1 1 14 14 14 15 15 15 1 1 9 9 1 1 8 8 5 5 16 16 17 17 4 4 6 6 6 6 18 18 8 8 19 19 9 9 20 20 1 1 1 1 1 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 5 5 5 6 6 13 13 8 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 7 14 15 8 9 3 7 6 10 6 10 13 16 17 13 16 17 13 16 17 4 10 4 10 11 18 11 18 2 3 2 3 2 3 12 19 12 19 12 20 12 20 11 21 11 21 10 21 10 21 179.251 -59.6375 57.6374 -84.0335 98.4877 -0.4936 178.9824 -163.0384 21.0485 -22.9534 161.1336 175.9989 -61.2759 55.1618 55.865 178.5902 -64.9721 -63.5931 59.1321 175.5698 7.0941 -176.9595 -175.4662 0.4801 177.062 -2.7451 -0.4089 179.7839 162.1068 -18.499 38.2657 -142.3401 -75.3196 104.0746 175.5577 -3.6932 -0.4491 -179.7 0.2994 -179.8157 -179.8937 -0.0088 0.3519 -179.7412 179.6012 -0.4919 -0.2749 179.818 179.8398 -0.0674 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 144 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 24 24 24 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= 5460 NPrTT= 27333 LenC2= 4908 LenP2D= 16258. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 7.14D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00252 0.00391 0.00647 0.01323 0.01710 0.01856 0.01956 0.02008 0.02067 0.02082 0.02128 0.02139 0.02158 0.02229 0.03294 0.03779 0.04692 0.05183 0.05279 0.05430 0.09417 0.10429 0.13207 0.13705 0.15252 0.15574 0.15996 0.16001 0.16013 0.16023 0.16076 0.17524 0.21994 0.22053 0.22423 0.22748 0.23556 0.24970 0.25040 0.25171 0.25662 0.26301 0.29541 0.31066 0.31786 0.31995 0.32792 0.32885 0.32954 0.34563 0.34697 0.35252 0.35349 0.40406 0.41459 0.43976 0.44443 0.45068 0.45521 0.46014 0.46466 0.47329 0.48756 0.49551 0.97544 RFO step: Lambda=-1.61263704D-09. 1 2 0.00034775 0.00000011 0.00000009 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 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 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 3.61165 3.49111 2.65233 1.88180 2.36140 2.62823 1.91917 1.92837 2.89847 2.07979 2.08095 2.70693 2.66529 2.86765 2.09289 2.09114 2.69754 2.67101 2.06987 2.66037 2.07296 2.67595 2.06800 2.07163 1.72968 1.90677 2.10912 2.06624 2.09053 1.88688 1.87902 1.89155 1.95086 1.95353 1.89962 2.08447 2.09324 2.10532 1.95654 1.94092 1.94089 1.88412 1.88943 1.84745 2.10573 2.11695 2.06049 2.10818 2.07144 2.10356 2.10653 2.07987 2.09678 2.07560 2.10040 2.10718 2.11014 2.08042 2.09261 2.13172 1.93098 2.22049 3.13184 -1.04101 1.01104 -1.47769 1.68295 0.00035 -3.13762 -3.09243 0.05564 -0.15003 2.99803 -3.12398 -1.01288 1.04130 1.09417 -3.07792 -1.02373 -1.04195 1.06915 3.12333 0.00935 -3.13851 3.13176 -0.01610 3.13429 -0.00705 0.01197 -3.12937 -3.09561 0.04984 1.04401 -2.09374 -0.94838 2.19707 -3.13976 -0.00283 0.00814 -3.13812 0.00050 3.14079 -3.14135 -0.00106 0.00410 3.14028 -3.13278 0.00340 -0.00853 3.13850 3.13437 -0.00177 0.00000 0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 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 -0.00001 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 0.00000 0.00000 0.00000 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 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00004 -0.00005 -0.00004 -0.00002 -0.00003 -0.00004 -0.00006 0.00003 0.00003 0.00003 0.00003 -0.00016 -0.00012 -0.00011 -0.00015 -0.00011 -0.00010 -0.00016 -0.00013 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00059 -0.00061 -0.00063 -0.00065 -0.00064 -0.00066 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00004 0.00001 0.00001 0.00001 -0.00002 -0.00003 0.00003 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00004 0.00004 -0.00003 0.00001 -0.00002 -0.00004 0.00001 -0.00001 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 -0.00003 0.00000 0.00003 0.00035 0.00035 0.00033 -0.00011 -0.00011 -0.00006 -0.00011 -0.00009 -0.00011 0.00008 0.00007 0.00016 0.00023 0.00018 0.00019 0.00026 0.00021 0.00019 0.00026 0.00021 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00041 -0.00046 -0.00049 -0.00055 -0.00044 -0.00049 0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00002 0.00001 -0.00001 0.00003 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00002 0.00001 0.00001 0.00002 -0.00003 -0.00003 0.00003 0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00004 0.00007 -0.00006 0.00002 -0.00004 -0.00003 0.00001 -0.00001 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 -0.00002 0.00000 0.00002 0.00032 0.00030 0.00029 -0.00014 -0.00013 -0.00010 -0.00016 -0.00006 -0.00008 0.00011 0.00009 0.00000 0.00010 0.00007 0.00005 0.00015 0.00012 0.00003 0.00013 0.00010 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00099 -0.00107 -0.00112 -0.00119 -0.00107 -0.00115 0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 3.61167 3.49110 2.65235 1.88180 2.36140 2.62823 1.91917 1.92836 2.89846 2.07979 2.08095 2.70694 2.66529 2.86766 2.09288 2.09115 2.69754 2.67101 2.06988 2.66037 2.07296 2.67595 2.06800 2.07163 1.72972 1.90678 2.10913 2.06625 2.09055 1.88685 1.87900 1.89158 1.95088 1.95354 1.89961 2.08448 2.09324 2.10531 1.95658 1.94098 1.94083 1.88414 1.88938 1.84742 2.10573 2.11695 2.06049 2.10819 2.07144 2.10356 2.10653 2.07987 2.09678 2.07560 2.10040 2.10719 2.11014 2.08043 2.09261 2.13170 1.93098 2.22051 3.13215 -1.04071 1.01133 -1.47782 1.68282 0.00025 -3.13779 -3.09249 0.05556 -0.14992 2.99813 -3.12398 -1.01278 1.04137 1.09421 -3.07777 -1.02362 -1.04192 1.06928 3.12343 0.00933 -3.13851 3.13175 -0.01609 3.13430 -0.00705 0.01198 -3.12937 -3.09660 0.04877 1.04289 -2.09493 -0.94945 2.19592 -3.13974 -0.00282 0.00814 -3.13812 0.00048 3.14078 -3.14136 -0.00107 0.00409 3.14029 -3.13279 0.00340 -0.00851 3.13851 3.13438 -0.00178 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.001938 0.000348 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.336504e-09 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 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 9 9 10 10 11 11 12 5 6 13 24 13 8 22 23 7 14 15 8 9 13 16 17 10 11 18 12 19 12 20 21 1.9112 1.8474 1.4036 0.9958 1.2496 1.3908 1.0156 1.0204 1.5338 1.1006 1.1012 1.4324 1.4104 1.5175 1.1075 1.1066 1.4275 1.4134 1.0953 1.4078 1.097 1.4161 1.0943 1.0963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 13 8 8 22 1 1 1 7 7 14 1 1 8 5 5 5 13 13 16 4 4 6 6 6 11 8 8 12 9 9 12 10 10 11 2 2 3 1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 6 24 22 23 23 7 14 15 14 15 15 8 9 9 13 16 17 16 17 17 6 10 10 11 18 18 12 19 19 12 20 20 11 21 21 3 7 7 99.1035 109.2498 120.8436 118.387 119.7785 108.1102 107.6602 108.378 111.7761 111.9287 108.8401 119.4314 119.9337 120.6258 112.1017 111.2063 111.2045 107.9523 108.2562 105.8509 120.6492 121.2924 118.0574 120.7899 118.6849 120.5252 120.6951 119.1679 120.1364 118.9232 120.344 120.7327 120.902 119.1995 119.8978 122.1383 110.6368 127.2245 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 5 5 24 24 22 22 23 23 1 1 1 14 14 14 15 15 15 1 1 9 9 1 1 8 8 5 5 16 16 17 17 4 4 6 6 6 6 18 18 8 8 19 19 9 9 20 1 1 1 1 1 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 5 5 5 6 6 13 13 8 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 7 14 15 8 9 3 7 6 10 6 10 13 16 17 13 16 17 13 16 17 4 10 4 10 11 18 11 18 2 3 2 3 2 3 12 19 12 19 12 20 12 20 11 21 11 21 10 21 10 179.4411 -59.6454 57.9282 -84.6651 96.4258 0.0198 -179.7726 -177.1831 3.1877 -8.596 171.7747 -178.991 -58.0339 59.6622 62.6912 -176.3516 -58.6555 -59.6996 61.2576 178.9537 0.5354 -179.8235 179.4368 -0.9222 179.5816 -0.404 0.6857 -179.2998 -177.3651 2.8556 59.8171 -119.9622 -54.3381 125.8826 -179.8949 -0.1624 0.4665 -179.801 0.0288 179.9538 -179.9859 -0.061 0.2348 179.925 -179.4951 0.1951 -0.489 179.823 179.5864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 186.16679999999997 AuxInfo=1/0/N:12,11,10,9,7,5,8,6,13,4,2,3,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1/rA:24SOO1NCC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1;s1;s5;s4s6;s6;s8;s9;s10s11;s2s3s7;s5;s5;s7;s7;s9;s10;s11;s12;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.015514 0.000000 4.677043 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74099 1.22743 0.97681 1.00828 1.06172 0.88125 1.78997 1.80910 1.79929 0.21177 0.20926 0.21101 0.59855 0.83666 0.70909 0.25441 0.84719 0.62340 1.13232 0.85944 0.95097 0.87550 1.01563 1.22782 1.22199 0.22349 0.46007 0.45382 1.13246 0.85923 0.97549 0.82796 1.28317 1.06905 1.05852 0.43838 0.28697 0.27192 1.15914 0.83122 0.82337 0.77825 1.04224 0.97654 1.11460 0.27607 0.23264 0.40837 1.17426 0.81422 0.71622 0.77151 0.83193 0.95037 0.88842 0.08187 0.28844 0.15961 1.17422 0.81402 0.73261 0.60307 0.86387 0.91224 0.88153 0.05115 0.16878 0.15210 1.17420 0.81423 0.72424 0.63284 0.85688 0.93809 0.90572 0.05840 0.17787 0.16356 1.17443 0.81394 0.76939 0.31853 0.89468 0.82857 0.83904 -0.12318 0.05802 -0.00563 1.17441 0.81401 0.75845 0.50448 0.89676 0.88201 0.83525 0.05900 0.08197 0.22751 1.17430 0.81412 0.74779 0.51232 0.88235 0.90427 0.86007 0.11904 0.14305 0.22582 1.17434 0.81419 0.75122 0.49987 0.88770 0.90650 0.84186 0.05353 0.17918 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0.000000 4.765963 2.323245 0.000000 3.077034 6.918598 5.880455 0.000000 1.911202 3.765411 2.882801 3.652595 0.000000 1.847417 6.596532 5.582647 2.453048 2.860578 0.000000 2.797799 2.402931 2.481641 4.791670 1.533805 4.237325 0.000000 2.839993 7.232309 6.035920 1.390800 3.580978 1.432447 4.963555 0.000000 2.828885 7.356659 6.258232 3.740080 3.703306 1.410410 5.071387 2.469737 0.000000 4.159272 8.469285 7.044819 2.456501 4.790306 2.452171 6.252066 1.427475 2.822819 0.000000 4.154884 8.573382 7.237848 4.254541 4.885880 2.455198 6.337500 2.863763 1.413437 2.456574 0.000000 4.667786 9.058811 7.576691 3.739484 5.322998 2.820404 6.830828 2.463999 2.437007 1.407807 1.416051 0.000000 4.203281 1.403553 1.249601 5.765729 2.531173 5.391139 1.517495 5.985242 6.146465 7.160854 7.295838 7.730695 0.000000 2.477944 4.105846 2.912894 4.278059 1.100580 2.988667 2.194612 3.881057 3.422913 4.877322 4.529562 5.140321 2.831661 0.000000 2.488455 4.119313 2.843739 3.085426 1.101190 2.983485 2.196978 3.247740 4.000974 4.396615 4.981650 5.129317 2.810931 1.790710 0.000000 2.961969 2.642515 3.159808 4.646167 2.192731 4.543938 1.107510 5.090765 5.575617 6.462929 6.847877 7.212731 2.136679 3.115323 2.568529 0.000000 2.976986 2.604649 3.191399 5.507880 2.192007 4.558872 1.106583 5.518390 5.191981 6.798788 6.536678 7.224127 2.139956 2.549221 3.116989 1.766518 0.000000 2.928827 7.167471 6.266117 4.611969 3.783457 2.161492 4.966342 3.452307 1.095330 3.918022 2.184090 3.436906 6.055580 3.354236 4.347596 5.571330 4.859377 0.000000 5.023045 9.107346 7.619889 2.694382 5.556240 3.447447 6.973629 2.183427 3.919773 1.096964 3.448929 2.176218 7.802970 5.728450 4.996147 7.090061 7.619386 5.014975 0.000000 5.010054 9.271112 7.927627 5.348860 5.695126 3.446047 7.101852 3.958092 2.181334 3.449250 1.094338 2.187833 8.014570 5.191032 5.883546 7.696952 7.193878 2.522625 4.353943 0.000000 5.764033 10.065398 8.477348 4.619020 6.359811 3.916641 7.880105 3.450739 3.433201 2.165532 2.180492 1.096259 8.715716 6.124724 6.110676 8.275724 8.287918 4.349136 2.493377 2.521750 0.000000 4.084471 7.636004 6.527255 1.015583 4.550325 3.376998 5.637269 2.100969 4.565260 2.676249 4.857201 4.074673 6.499169 5.174069 3.846117 5.417525 6.421853 5.508520 2.482416 5.937550 4.781766 0.000000 2.576629 6.230081 5.491427 1.020447 3.222009 2.632295 4.122413 2.079692 4.033107 3.363368 4.820496 4.538816 5.192254 4.047458 2.772214 3.815726 4.822338 4.727565 3.702434 5.898429 5.492835 1.761284 0.000000 6.066073 0.995806 2.399503 7.606758 4.493768 7.353781 3.272407 7.929353 8.080106 9.104347 9.233875 9.685185 1.970577 4.721944 4.722889 3.551879 3.527729 7.908289 9.701085 9.908588 10.653789 8.269729 6.974922 0.000000 1.4975152 0.2831021 0.2793104 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= 156 156 156 156 156 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5460 NPrTT= 27333 LenC2= 4885 LenP2D= 16105. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 7.32D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 156 156 156 156 156 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -951.743312739570 -951.751564482193 -0.008251742623 -951.949030748637 -0.197466266444 -951.750262004186 0.198768744451 -952.013591332695 -0.263329328509 -952.032096954910 -0.018505622214 -952.033126524440 -0.001029569530 -952.033179081259 -0.000052556819 -952.033181787589 -0.000002706330 -952.033272745054 -0.000090957465 -952.033272793379 -0.000000048325 -952.033272903956 -0.000000110577 -952.033273014896 -0.000000110941 -952.033273027308 -0.000000012412 -952.033273028581 -0.000000001273 -952.033273028635 -0.000000000054 -952.033273028668 -0.000000000033 -952.033273029 17 9.490198324576e+02 -3.926700881762e+03 1.182185117044e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 402653184 MDV= 319602227 LenX= 319602227 LenY= 319576186 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.07002333e-01 -7.97723152e-01 1.68670738e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.018978940 -0.020687463 -0.033954522 0.018903074 -0.021198264 -0.012269623 -0.012400079 0.052032549 0.046398815 -0.004377572 0.000292256 -0.005339448 0.004338446 0.011252521 0.018900912 -0.017170556 0.008299154 0.006964059 0.000729209 -0.005032003 -0.006854365 -0.001648001 -0.009470857 0.013470082 -0.000038891 0.006218537 -0.004831694 0.004291749 -0.005094481 0.000957105 -0.007435073 0.009983836 -0.000866212 -0.010321203 0.007038612 0.000991636 0.010892405 -0.037804328 -0.033530346 0.000680801 -0.003199875 -0.002682431 0.001159035 -0.001118633 -0.002545092 0.000903754 0.006606316 0.003040299 -0.001416431 0.000238310 0.005585210 0.002057108 -0.000708593 -0.001420290 -0.002838629 -0.004446449 0.004677286 -0.001973897 0.005164171 -0.001727771 -0.003186888 0.000713334 0.001290007 -0.007315974 -0.003761944 0.008556436 0.010017357 0.001446628 -0.006090584 -0.002828687 0.003236668 0.001280535 0.052032549 0.013349273 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -952.048211333715 -952.048402073367 -0.000190739652 -952.048403240571 -0.000001167204 -952.048403111754 0.000000128817 -952.048441655654 -0.000038543900 -952.048441874898 -0.000000219244 -952.048441777245 0.000000097653 -952.048441901573 -0.000000124328 -952.048441907587 -0.000000006014 -952.048441907895 -0.000000000309 -952.048441907933 -0.000000000038 -952.048441907972 -0.000000000039 -952.048441908 12 9.482545060143e+02 -3.896745978869e+03 1.167696006709e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 402653184 MDV= 319602227 LenX= 319602227 LenY= 319576186 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= 12880 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 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 -88.083533 -18.817993 -18.776576 -14.006516 -10.048343 -9.955277 -9.931576 -9.931214 -9.926157 -9.905457 -9.904929 -9.901232 -9.894485 -7.684471 -5.707711 -5.703115 -5.693468 -1.024751 -0.945271 -0.844147 -0.763736 -0.745363 -0.700603 -0.662026 -0.646072 -0.592286 -0.552509 -0.539493 -0.524238 -0.474623 -0.469769 -0.455472 -0.444435 -0.422833 -0.415966 -0.388352 -0.383303 -0.382655 -0.369872 -0.361270 -0.342548 -0.340904 -0.328593 -0.316484 -0.306984 -0.284585 -0.281999 -0.271344 -0.242372 -0.221838 -0.202003 -0.174159 -0.059352 -0.042111 -0.019754 0.012685 0.023635 0.035152 0.062796 0.091567 0.103162 0.112712 0.117062 0.132828 0.137016 0.143768 0.150392 0.156669 0.164081 0.176157 0.198572 0.199210 0.206650 0.220280 0.227482 0.239218 0.251683 0.262783 0.263787 0.283053 0.295196 0.295918 0.331990 0.342499 0.346835 0.359555 0.363054 0.369796 0.372917 0.374823 0.377702 0.390196 0.398721 0.412492 0.421822 0.427128 0.433182 0.444451 0.452523 0.470822 0.482769 0.502589 0.516343 0.533802 0.558880 0.602718 0.606161 0.615902 0.620234 0.634679 0.652861 0.658691 0.684490 0.722942 0.735275 0.758100 0.762955 0.789846 0.810750 0.835609 0.863896 0.872564 0.899572 0.906849 0.924640 0.952793 0.979756 1.003936 1.017044 1.030411 1.073006 1.096296 1.104898 1.129335 1.131154 1.182717 1.198325 1.280393 1.357596 1.416899 1.482534 1.551483 1.660910 5.151418 5.190606 5.269287 7.486411 22.290018 22.375343 22.534608 22.547238 22.578583 22.634597 22.653792 22.671426 22.778065 31.500288 41.441676 41.511360 191.739265 121.096167 29.116210 29.117229 22.046661 15.958140 15.957106 15.956145 15.957364 15.955628 15.955398 15.956339 15.955229 15.956221 18.392949 17.453231 17.460559 17.472856 2.511781 2.856470 1.831517 1.620570 1.534027 1.745108 1.697102 1.752181 1.882070 1.466186 1.704634 1.644203 1.288041 1.383407 1.622453 1.066376 1.999660 1.701304 1.447124 1.417438 1.351249 1.438836 1.460240 2.100460 1.219467 1.275601 1.451035 1.522435 2.406019 1.708336 1.224357 2.439349 1.239255 1.874364 1.481166 2.273559 1.486450 1.548374 1.879369 2.195568 1.675397 1.298096 1.225745 1.345633 1.537553 1.497102 1.426208 1.183699 1.237628 1.924619 1.816961 1.393572 1.475395 1.445661 1.380001 1.684503 1.420792 1.186560 1.154432 1.358070 1.095514 1.320555 1.167294 1.437050 1.370893 1.245238 1.396088 1.641509 1.858365 1.644213 2.340423 1.666050 1.689029 1.963808 1.813802 1.740288 1.829799 2.111430 1.905231 1.988455 1.899986 2.033467 2.301256 3.176577 2.026720 2.574902 2.054879 2.502492 2.142506 2.439409 2.675900 2.921210 2.502905 2.544101 2.325197 2.675549 2.163241 2.699575 2.850672 2.715601 2.604863 2.675757 2.860495 2.804980 2.868468 2.935136 2.972792 2.962235 3.067324 2.914206 2.972217 3.035386 3.068410 2.572774 2.786748 2.724996 2.833611 2.658102 2.749238 2.560778 2.692398 2.822373 3.220074 3.261004 4.828631 5.174609 13.884983 13.840063 13.881502 29.769008 57.409600 57.403912 57.405014 57.405984 57.406593 57.380105 57.392206 57.396207 57.381232 80.071324 105.854908 105.843391 495.287259 9.482545060143D+02 PT1886.200S 2018-04-12T09:02:59.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S O O N C C C C C C C C C H H H H H H H H H H H 0.203828 -0.421038 -0.203136 -0.642438 -0.676857 -0.353598 -0.446026 0.432217 -0.233847 -0.383132 -0.257662 -0.203618 0.182235 0.289377 0.280742 0.260874 0.264362 0.252821 0.228069 0.232505 0.226594 0.291913 0.300052 0.375763 0.00000 -9.95528 -9.93158 -9.93121 -9.92616 -9.90546 -9.90493 -9.90123 -9.89448 -7.68447 -5.70771 -5.70311 -5.69347 -1.02475 -0.94527 -0.84415 -0.76374 -0.74536 -0.70060 -0.66203 -0.64607 -0.59229 -0.55251 -0.53949 -0.52424 -0.47462 -0.46977 -0.45547 -0.44444 -0.42283 -0.41597 -0.38835 -0.38330 -0.38265 -0.36987 -0.36127 -0.34255 -0.34090 -0.32859 -0.31648 -0.30698 -0.28459 -0.28200 -0.27134 -0.24237 -0.22184 -0.20200 -0.17416 -0.05935 -0.04211 -0.01975 0.01268 0.02364 0.03515 0.06280 0.09157 0.10316 0.11271 0.11706 0.13283 0.13702 0.14377 0.15039 0.15667 0.16408 0.17616 0.19857 0.19921 0.20665 0.22028 0.22748 0.23922 0.25168 0.26278 0.26379 0.28305 0.29520 0.29592 0.33199 0.34250 0.34683 0.35956 0.36305 0.36980 0.37292 0.37482 0.37770 0.39020 0.39872 0.41249 0.42182 0.42713 0.43318 0.44445 0.45252 0.47082 0.48277 0.50259 0.51634 0.53380 0.55888 0.60272 0.60616 0.61590 0.62023 0.63468 0.65286 0.65869 0.68449 0.72294 0.73527 0.75810 0.76296 0.78985 0.81075 0.83561 0.86390 0.87256 0.89957 0.90685 0.92464 0.95279 0.97976 1.00394 1.01704 1.03041 1.07301 1.09630 1.10490 1.12933 1.13115 1.18272 1.19833 1.28039 1.35760 1.41690 1.48253 1.55148 1.66091 5.15142 5.19061 5.26929 7.48641 22.29002 22.37534 22.53461 22.54724 22.57858 22.63460 22.65379 22.67143 22.77807 31.50029 41.44168 41.51136 191.73927 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 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74104 1.22735 0.97791 1.00785 1.06588 0.90049 1.78876 1.80785 1.79866 0.21236 0.20979 0.21148 0.57636 0.81559 0.69466 0.31439 0.85356 0.65856 1.13238 0.85937 0.95529 0.88953 0.99639 1.24973 1.19617 0.21604 0.49521 0.42350 1.13255 0.85915 0.97888 0.85259 1.29810 1.02052 1.05352 0.45312 0.34001 0.24240 1.15904 0.83138 0.81218 0.76003 1.06585 0.98891 1.09923 0.33644 0.24799 0.37524 1.17435 0.81421 0.71773 0.77411 0.81675 0.94094 0.87139 0.09092 0.27216 0.17084 1.17435 0.81406 0.72921 0.63206 0.82731 0.89895 0.86230 0.07730 0.17476 0.15435 1.17422 0.81423 0.72616 0.63055 0.85495 0.93588 0.90444 0.05364 0.18163 0.16005 1.17444 0.81400 0.76921 0.31791 0.88296 0.82603 0.84384 -0.14037 0.02002 -0.00724 1.17444 0.81406 0.75807 0.52011 0.87814 0.87787 0.84319 0.06706 0.07358 0.22085 1.17432 0.81415 0.74575 0.52711 0.86737 0.89997 0.86402 0.13444 0.14452 0.21937 1.17437 0.81423 0.74990 0.51346 0.87095 0.90296 0.84488 0.08124 0.17570 0.13872 1.17444 0.81415 0.75798 0.52072 0.88534 0.88111 0.83054 0.16360 0.03493 0.13507 1.17472 0.81397 0.81243 0.23588 0.82310 0.73499 0.85289 0.08605 0.15968 0.11271 0.50909 0.20837 0.50847 0.20987 0.50334 0.23799 0.50333 0.23146 0.51446 0.23860 0.51475 0.26766 0.51546 0.25651 0.51616 0.26156 0.49591 0.20169 0.48559 0.20142 0.47266 0.14862 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 S O O N C C C C C C C C C H H H H H H H H H H H 0.137438 -0.413594 -0.230835 -0.676281 -0.643412 -0.344651 -0.435764 0.499194 -0.227355 -0.391041 -0.266403 -0.197890 0.193573 0.282539 0.281659 0.258662 0.265211 0.246948 0.217586 0.228030 0.222280 0.302399 0.312987 0.378720 0.00000 1.67281963e-01 -6.40338052e-01 3.00003182e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4252 -1.6276 0.7625 1.8470 -70.9781 -76.5128 -89.6760 -0.4217 -5.7987 -8.0943 8.0775 2.5429 -10.6203 -0.4217 -5.7987 -8.0943 63.5797 3.6532 28.6450 -18.6909 9.1481 48.0880 -14.4125 0.3854 13.4903 1.7826 -3345.4643 -519.5328 -539.5137 163.6240 18.4500 188.3307 -12.6601 -104.4149 9.4328 -740.4605 -784.1074 -169.5074 -54.9618 -33.3465 62.4155 0 -952.0484419 4.982E-9 4.447E-6 6.0054079,1.890557,-7.8959649,-0.3135247,-4.311225,-6.0179365 C01 [X(C9H11N1O2S1)] 0.167282 -0.6403381 0.3000032 @ 0.000000286 -0.000001887 0.000000781 0.000010565 -0.000005977 0.000002005 0.000002556 0.000007507 0.000006032 -0.000004811 -0.000000953 0.000001940 0.000003819 -0.000005274 0.000005828 0.000001665 -0.000004094 -0.000005137 -0.000006407 0.000000708 0.000005328 0.000001389 -0.000001633 0.000003316 -0.000003026 0.000000395 -0.000003966 -0.000000939 0.000005337 -0.000002862 0.000003020 0.000000069 -0.000007275 -0.000001693 -0.000000498 -0.000003809 -0.000014834 -0.000005277 -0.000000658 -0.000003005 -0.000000051 -0.000005195 0.000003815 0.000005959 0.000003223 0.000003822 -0.000003113 0.000002375 -0.000000561 -0.000002880 0.000003141 0.000002464 -0.000004867 -0.000006291 -0.000000592 0.000004340 0.000000309 0.000001643 -0.000001039 -0.000009753 -0.000000089 0.000003529 -0.000007005 -0.000001228 0.000005384 0.000005127 0.000000475 0.000002854 0.000006384 0.000001665 0.000001461 0.000006161 186.16679999999997 AuxInfo=1/0/N:12,11,10,9,7,5,8,6,13,4,2,3,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1/rA:24SOO1NCC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1;s1;s5;s4s6;s6;s8;s9;s10s11;s2s3s7;s5;s5;s7;s7;s9;s10;s11;s12;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000290499 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H11NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.16679999999997 0 1 AuxInfo=1/0/N:12,11,10,9,7,5,8,6,13,4,2,3,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1/rA:24SOO1NCC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1;s1;s5;s4s6;s6;s8;s9;s10s11;s2s3s7;s5;s5;s7;s7;s9;s10;s11;s12;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32158.inp" -scrdir="/scratch/" chk=000290499-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000290499 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000112 0.000037 0.121416 0.035393 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.609179e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 828.7470235727 160 368 160 52 52 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 24 24 24 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 0 186.16679999999997 AuxInfo=1/0/N:12,11,10,9,7,5,8,6,13,4,2,3,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1/rA:24SOO1NCC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1;s1;s5;s4s6;s6;s8;s9;s10s11;s2s3s7;s5;s5;s7;s7;s9;s10;s11;s12;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.194235 0.000000 4.765963 2.323245 0.000000 3.077033 6.918598 5.880455 0.000000 1.911202 3.765410 2.882801 3.652596 0.000000 1.847416 6.596531 5.582647 2.453048 2.860578 0.000000 2.797800 2.402931 2.481640 4.791670 1.533805 4.237325 0.000000 2.839993 7.232309 6.035920 1.390800 3.580979 1.432448 4.963556 0.000000 2.828886 7.356659 6.258233 3.740080 3.703306 1.410410 5.071388 2.469737 0.000000 4.159272 8.469285 7.044819 2.456501 4.790306 2.452172 6.252067 1.427474 2.822819 0.000000 4.154884 8.573382 7.237848 4.254541 4.885880 2.455198 6.337501 2.863763 1.413437 2.456574 0.000000 4.667786 9.058811 7.576691 3.739484 5.322999 2.820405 6.830828 2.463999 2.437007 1.407807 1.416052 0.000000 4.203281 1.403553 1.249600 5.765729 2.531172 5.391138 1.517495 5.985242 6.146465 7.160853 7.295837 7.730695 0.000000 2.477945 4.105846 2.912893 4.278060 1.100580 2.988667 2.194611 3.881058 3.422914 4.877322 4.529563 5.140322 2.831661 0.000000 2.488455 4.119313 2.843739 3.085426 1.101191 2.983486 2.196978 3.247740 4.000975 4.396615 4.981650 5.129317 2.810930 1.790711 0.000000 2.961968 2.642515 3.159807 4.646167 2.192730 4.543937 1.107510 5.090765 5.575616 6.462929 6.847876 7.212730 2.136679 3.115323 2.568528 0.000000 2.976986 2.604649 3.191399 5.507880 2.192007 4.558871 1.106583 5.518390 5.191981 6.798788 6.536678 7.224127 2.139956 2.549221 3.116989 1.766518 0.000000 2.928827 7.167471 6.266117 4.611969 3.783458 2.161492 4.966342 3.452307 1.095330 3.918023 2.184090 3.436906 6.055580 3.354236 4.347596 5.571329 4.859378 0.000000 5.023044 9.107346 7.619889 2.694382 5.556240 3.447447 6.973629 2.183426 3.919774 1.096964 3.448928 2.176218 7.802970 5.728451 4.996147 7.090061 7.619386 5.014975 0.000000 5.010055 9.271112 7.927628 5.348861 5.695127 3.446048 7.101852 3.958092 2.181334 3.449250 1.094338 2.187833 8.014570 5.191032 5.883547 7.696952 7.193878 2.522625 4.353943 0.000000 5.764032 10.065398 8.477348 4.619019 6.359811 3.916641 7.880105 3.450738 3.433201 2.165531 2.180492 1.096258 8.715715 6.124724 6.110676 8.275724 8.287918 4.349136 2.493376 2.521750 0.000000 4.084471 7.636004 6.527256 1.015583 4.550326 3.376998 5.637270 2.100969 4.565260 2.676249 4.857201 4.074672 6.499169 5.174070 3.846118 5.417526 6.421853 5.508520 2.482416 5.937550 4.781765 0.000000 2.576629 6.230082 5.491427 1.020447 3.222010 2.632296 4.122414 2.079693 4.033108 3.363367 4.820496 4.538816 5.192254 4.047459 2.772215 3.815727 4.822339 4.727566 3.702434 5.898430 5.492835 1.761284 0.000000 6.066073 0.995806 2.399503 7.606758 4.493768 7.353781 3.272406 7.929353 8.080106 9.104347 9.233875 9.685185 1.970577 4.721943 4.722889 3.551879 3.527728 7.908289 9.701085 9.908588 10.653788 8.269729 6.974922 0.000000 C9H11NO2S 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 0 186.16679999999997 AuxInfo=1/0/N:12,11,10,9,7,5,8,6,13,4,2,3,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1/rA:24SOO1NCC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1;s1;s5;s4s6;s6;s8;s9;s10s11;s2s3s7;s5;s5;s7;s7;s9;s10;s11;s12;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.4975152 0.2831021 0.2793104 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= 5460 NPrTT= 27333 LenC2= 4885 LenP2D= 16105. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 7.32D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 156 156 156 156 156 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -951.755683664696 -951.719153537482 0.036530127214 -951.934810272101 -0.215656734619 -951.603049214488 0.331761057613 -952.018880991792 -0.415831777304 -952.046100743893 -0.027219752101 -952.048313618499 -0.002212874606 -952.048384611451 -0.000070992952 -952.048389594990 -0.000004983539 -952.048417365500 -0.000027770510 -952.048417265378 0.000000100122 -952.048417459145 -0.000000193768 -952.048417622152 -0.000000163007 -952.048417647188 -0.000000025035 -952.048417648032 -0.000000000844 -952.048417648136 -0.000000000104 -952.048417648142 -0.000000000006 -952.048417648 17 9.482546328370e+02 -3.896746209703e+03 1.167696135645e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137782. IVT= 97582 IEndB= 97582 NGot= 402653184 MDV= 319601963 LenX= 319601963 LenY= 319575922 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= 12880 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047429. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 7.49D-15 1.33D-09 XBig12= 2.57D+02 8.47D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.49D-15 1.33D-09 XBig12= 5.02D+01 2.55D+00. 72 vectors produced by pass 2 Test12= 7.49D-15 1.33D-09 XBig12= 2.57D-01 7.62D-02. 72 vectors produced by pass 3 Test12= 7.49D-15 1.33D-09 XBig12= 2.77D-04 1.76D-03. 51 vectors produced by pass 4 Test12= 7.49D-15 1.33D-09 XBig12= 2.35D-08 1.74D-05. 8 vectors produced by pass 5 Test12= 7.49D-15 1.33D-09 XBig12= 1.64D-12 1.55D-07. 3 vectors produced by pass 6 Test12= 7.49D-15 1.33D-09 XBig12= 6.05D-16 2.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 350 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.338 -7.240 118.829 21.409 1.141 94.598 267.431 -20.392 244.782 59.949 4.351 187.823 (Enter /mnt/data/applications/G09/g09/l716.exe) PT817.600S 2018-04-12T09:06:30.000+02:00 -88.08354 -18.81799 -18.77658 -14.00651 -10.04834 -9.95527 -9.93158 -9.93122 -9.92615 -9.90545 -9.90492 -9.90122 -9.89448 -7.68447 -5.70772 -5.70312 -5.69347 -1.02475 -0.94527 -0.84414 -0.76373 -0.74536 -0.70060 -0.66202 -0.64607 -0.59229 -0.55251 -0.53949 -0.52424 -0.47461 -0.46977 -0.45547 -0.44444 -0.42283 -0.41596 -0.38835 -0.38330 -0.38265 -0.36987 -0.36127 -0.34255 -0.34090 -0.32859 -0.31648 -0.30698 -0.28459 -0.28200 -0.27134 -0.24237 -0.22184 -0.20200 -0.17416 -0.05935 -0.04211 -0.01975 0.01269 0.02364 0.03516 0.06280 0.09157 0.10317 0.11271 0.11707 0.13283 0.13702 0.14377 0.15039 0.15667 0.16408 0.17616 0.19857 0.19921 0.20666 0.22029 0.22749 0.23922 0.25168 0.26280 0.26381 0.28306 0.29522 0.29596 0.33200 0.34247 0.34683 0.35955 0.36305 0.36980 0.37293 0.37484 0.37771 0.39025 0.39875 0.41248 0.42183 0.42713 0.43319 0.44445 0.45255 0.47082 0.48277 0.50261 0.51633 0.53379 0.55886 0.60273 0.60615 0.61589 0.62024 0.63468 0.65288 0.65868 0.68448 0.72293 0.73526 0.75808 0.76295 0.78983 0.81074 0.83560 0.86390 0.87255 0.89957 0.90685 0.92464 0.95279 0.97976 1.00393 1.01705 1.03041 1.07300 1.09630 1.10491 1.12934 1.13116 1.18271 1.19832 1.28040 1.35758 1.41690 1.48253 1.55149 1.66092 5.15140 5.19055 5.26928 7.48641 22.29003 22.37534 22.53461 22.54724 22.57859 22.63460 22.65380 22.67143 22.77807 31.50029 41.44168 41.51136 191.73926 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 S O O N C C C C C C C C C H H H H H H H H H H H 0.137450 -0.413618 -0.230852 -0.676259 -0.643404 -0.344626 -0.435790 0.499102 -0.227367 -0.391014 -0.266387 -0.197859 0.193624 0.282529 0.281673 0.258673 0.265218 0.246948 0.217598 0.228012 0.222258 0.302398 0.312967 0.378724 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O O N C C C C C C C C C 0.137450 -0.034894 -0.230852 -0.060894 -0.079202 -0.344626 0.088101 0.499102 0.019581 -0.173415 -0.038375 0.024400 0.193624 0.00000 -2.40060732e-01 6.83475451e-01 -5.52660803e-02 1.70338399e+02 -7.24047128e+00 1.18829171e+02 2.14094994e+01 1.14138861e+00 9.45981915e+01 -6.8502 -4.3749 -0.0028 -0.0021 0.0013 6.1900 14.9337 18.7655 45.2052 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 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 14.5373 18.2760 45.1469 67.7229 81.4356 136.6540 175.5642 226.5282 253.9742 276.0612 370.3621 385.9934 425.8711 448.9822 470.6413 505.7332 537.0458 548.2773 555.3918 564.1672 638.4566 662.3903 699.7527 732.6264 754.3695 775.5907 827.8640 846.5535 870.5006 939.9600 971.0232 979.8146 1000.1284 1031.4288 1036.5655 1043.7098 1087.8308 1133.7153 1135.6048 1169.9995 1227.8581 1260.9794 1264.9231 1269.6107 1322.6033 1358.0837 1382.9353 1441.5022 1442.7368 1462.1952 1481.9161 1572.1607 1596.2884 1624.0661 1667.6658 2999.5982 3047.8021 3050.9176 3118.0323 3124.7882 3136.4726 3144.9965 3168.5169 3509.6643 3514.5336 3679.2769 9.6115 5.3305 6.6188 1.9265 3.5382 5.1913 4.9143 8.3062 6.1299 4.3587 5.6494 1.1673 4.0005 3.4901 3.7455 1.8083 1.6460 6.5272 1.9414 3.9057 1.3286 6.5867 5.6217 2.7741 1.4515 1.2783 5.2058 1.4945 4.2221 1.3678 1.3189 1.5088 2.8079 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