Gaussian 09 GINC-KIMIK2073 CBGUSER 000221428 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 184.17079999999993 0 1 AuxInfo=1/0/N:12,10,11,8,9,7,6,4,5,13,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,12.1/rA:25SOO1CC3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;s1;s6;s5;s5;s8;s9;s10s11;s2s3s7;s4;s4;s6;s6;s7;s7;s8;s9;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10860.inp" -scrdir="/scratch/" chk=000221428.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 000221428 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 32 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 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 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 4 6 13 25 13 5 14 15 8 9 7 16 17 13 18 19 10 20 11 21 12 22 12 23 24 1.8247 1.8234 1.3788 0.9943 1.2072 1.4937 1.1065 1.1065 1.4044 1.4044 1.5193 1.1072 1.1072 1.5005 1.1172 1.1171 1.3971 1.0887 1.3971 1.0887 1.3986 1.0889 1.3986 1.0889 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 13 1 1 1 5 5 14 4 4 8 1 1 1 7 7 16 6 6 6 13 13 18 5 5 10 5 5 11 8 8 12 9 9 12 10 10 11 2 2 3 1 2 4 4 4 4 4 4 5 5 5 6 6 6 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 25 5 14 15 14 15 15 8 9 9 7 16 17 16 17 17 13 18 19 18 19 19 10 20 20 11 21 21 12 22 22 12 23 23 11 24 24 3 7 7 101.893 112.788 104.3458 110.5545 110.5544 112.3492 112.3499 106.7538 120.1809 120.181 119.638 105.8874 110.707 110.7208 111.4599 111.4515 106.6849 110.8569 111.5502 111.5564 109.148 109.1849 104.3192 120.0236 120.1229 119.8521 120.0236 120.1227 119.8523 120.239 119.8032 119.9577 120.239 119.8032 119.9577 119.8362 120.0819 120.0818 119.6758 109.3172 131.0071 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 4 4 4 25 25 1 1 14 14 15 15 4 4 9 9 4 4 8 8 1 1 1 16 16 16 17 17 17 6 6 18 18 19 19 5 5 20 20 5 5 21 21 8 8 22 22 9 9 23 23 1 1 1 1 1 1 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 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 4 4 4 6 6 6 13 13 5 5 5 5 5 5 8 8 8 8 9 9 9 9 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 5 14 15 7 16 17 3 7 8 9 8 9 8 9 10 20 10 20 11 21 11 21 13 18 19 13 18 19 13 18 19 2 3 2 3 2 3 12 22 12 22 12 23 12 23 11 24 11 24 10 24 10 24 179.9878 58.9855 -59.0092 179.8126 -59.2409 58.8686 0.0142 -179.9712 89.9959 -89.9578 -150.2038 29.8425 -29.8046 150.2417 179.8038 -0.6324 -0.2423 179.3216 -179.804 0.6329 0.242 -179.3211 -179.8796 -58.0187 58.208 59.6627 -178.4764 -62.2497 -59.4099 62.4509 178.6776 -179.5504 0.4665 57.1932 -122.7899 -56.261 123.7559 0.0491 179.9361 -179.5159 0.3711 -0.0486 -179.9358 179.5157 -0.3715 0.1452 -179.9863 -179.7416 0.1268 -0.1455 179.9861 179.7415 -0.127 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 150 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 25 25 25 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= 5671 NPrTT= 28274 LenC2= 4915 LenP2D= 16146. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.06D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00211 0.00254 0.00490 0.00565 0.00760 0.01556 0.01969 0.02053 0.02074 0.02095 0.02104 0.02108 0.02118 0.02119 0.02125 0.03817 0.04646 0.04813 0.05226 0.05416 0.05991 0.06308 0.09589 0.10102 0.11132 0.13137 0.13571 0.13947 0.15110 0.15953 0.16000 0.16000 0.16005 0.16016 0.16137 0.21526 0.21976 0.22001 0.22008 0.22633 0.23168 0.23675 0.24994 0.25120 0.25189 0.27618 0.31414 0.31884 0.31885 0.32649 0.32892 0.32897 0.32968 0.32982 0.34523 0.34935 0.34949 0.34959 0.35020 0.35168 0.41564 0.41628 0.45116 0.45675 0.45881 0.46559 0.48758 0.49836 0.95724 RFO step: Lambda=-3.49047318D-07. 1 2 3 0.00199027 0.00000381 0.00000000 0.00000223 0.00000086 0.00000086 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 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 3.62384 3.57898 2.65050 1.88173 2.36236 2.85256 2.08469 2.08497 2.68169 2.68141 2.89971 2.08413 2.08401 2.86647 2.09200 2.09167 2.66903 2.07241 2.66943 2.07243 2.67308 2.07070 2.67282 2.07073 2.07068 1.70633 1.90784 1.92025 1.86426 1.86230 1.95243 1.95129 1.90913 2.10438 2.10542 2.07335 1.89171 1.90043 1.90127 1.93624 1.93664 1.89696 1.95591 1.93914 1.93937 1.88835 1.88945 1.84734 2.10618 2.08337 2.09363 2.10579 2.08388 2.09351 2.09608 2.09225 2.09485 2.09641 2.09213 2.09464 2.08854 2.09748 2.09716 2.13129 1.93294 2.21895 -3.11652 1.04407 -0.99650 -3.12903 -1.02102 1.04518 -0.00045 -3.13998 1.54661 -1.58586 -2.66742 0.48329 -0.51938 2.63133 -3.13715 0.00105 -0.00451 3.13369 3.13744 -0.00135 0.00481 -3.13399 -3.13809 -1.02325 1.02869 1.05943 -3.10892 -1.05697 -1.05116 1.06368 3.11562 -3.13656 0.00722 1.00277 -2.13663 -0.99165 2.15213 0.00148 -3.13886 -3.13671 0.00614 -0.00207 3.13862 3.13671 -0.00579 0.00134 -3.13985 -3.14151 0.00049 -0.00105 3.14014 3.14146 -0.00054 -0.00008 -0.00007 0.00017 0.00002 0.00023 0.00014 -0.00001 0.00001 0.00001 -0.00001 0.00004 -0.00001 0.00000 0.00010 -0.00003 -0.00001 0.00001 0.00002 0.00004 0.00003 0.00004 0.00001 0.00001 0.00001 0.00002 0.00005 -0.00006 0.00001 0.00005 -0.00001 -0.00005 -0.00002 0.00003 0.00000 0.00000 0.00000 -0.00006 0.00006 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00002 -0.00001 0.00002 -0.00003 0.00000 -0.00002 0.00002 0.00003 -0.00004 -0.00004 -0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00003 -0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00004 -0.00004 0.00004 -0.00004 0.00004 -0.00004 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 -0.00076 -0.00013 0.00016 0.00002 0.00008 0.00025 0.00004 0.00003 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00002 -0.00004 -0.00001 0.00004 0.00002 0.00002 0.00001 0.00002 0.00001 0.00004 0.00001 0.00001 0.00037 -0.00017 -0.00010 0.00050 0.00048 -0.00035 -0.00032 -0.00015 -0.00001 -0.00005 0.00006 -0.00018 0.00033 0.00012 -0.00008 -0.00016 -0.00002 -0.00004 -0.00008 -0.00001 0.00001 0.00002 0.00011 -0.00003 0.00002 0.00001 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00003 0.00002 -0.00114 -0.00096 -0.00128 -0.00090 -0.00092 -0.00067 0.00070 -0.00073 0.00100 0.00108 0.00134 0.00142 0.00066 0.00074 -0.00005 0.00005 -0.00013 -0.00003 0.00004 -0.00004 0.00012 0.00004 -0.00002 -0.00009 -0.00001 -0.00026 -0.00034 -0.00025 -0.00008 -0.00015 -0.00007 0.00086 -0.00066 0.00098 -0.00054 0.00084 -0.00068 0.00010 0.00008 -0.00001 -0.00003 -0.00008 -0.00006 0.00001 0.00002 -0.00005 -0.00002 -0.00003 0.00000 0.00004 0.00001 0.00002 0.00000 0.00031 -0.00027 0.00010 -0.00001 0.00002 0.00013 -0.00005 0.00000 0.00004 -0.00002 0.00009 0.00001 0.00000 0.00022 -0.00001 0.00000 -0.00001 0.00003 0.00006 0.00004 0.00005 0.00002 -0.00002 0.00001 0.00003 0.00005 -0.00003 0.00004 0.00004 -0.00048 0.00007 0.00013 0.00017 0.00001 0.00005 -0.00006 0.00002 0.00022 0.00002 -0.00008 -0.00003 -0.00015 0.00003 0.00013 0.00008 -0.00017 -0.00013 0.00005 0.00003 -0.00007 0.00004 0.00005 -0.00004 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00013 -0.00005 -0.00008 -0.00117 -0.00131 -0.00129 0.00107 0.00112 0.00109 0.00007 -0.00008 -0.00332 -0.00336 -0.00319 -0.00324 -0.00282 -0.00287 0.00000 -0.00005 0.00005 -0.00001 -0.00008 -0.00005 -0.00012 -0.00010 0.00051 0.00040 0.00059 0.00027 0.00016 0.00035 0.00053 0.00043 0.00062 -0.00021 -0.00037 -0.00027 -0.00044 -0.00017 -0.00034 0.00002 -0.00005 0.00008 0.00000 0.00013 0.00006 0.00011 0.00003 -0.00002 -0.00004 0.00006 0.00004 -0.00006 -0.00004 0.00001 0.00003 -0.00044 -0.00040 0.00026 0.00001 0.00010 0.00038 -0.00001 0.00003 0.00002 -0.00002 0.00011 0.00000 0.00003 0.00025 -0.00004 -0.00002 0.00003 0.00004 0.00008 0.00005 0.00007 0.00003 0.00002 0.00003 0.00004 0.00042 -0.00020 -0.00006 0.00054 0.00000 -0.00028 -0.00019 0.00002 0.00000 0.00000 0.00000 -0.00016 0.00055 0.00015 -0.00016 -0.00020 -0.00016 -0.00001 0.00006 0.00007 -0.00016 -0.00011 0.00016 0.00001 -0.00005 0.00004 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00013 -0.00008 -0.00005 -0.00231 -0.00227 -0.00257 0.00017 0.00021 0.00042 0.00076 -0.00081 -0.00232 -0.00228 -0.00185 -0.00181 -0.00216 -0.00213 -0.00005 0.00000 -0.00008 -0.00003 -0.00004 -0.00010 0.00000 -0.00006 0.00049 0.00031 0.00058 0.00000 -0.00017 0.00010 0.00045 0.00027 0.00055 0.00065 -0.00102 0.00071 -0.00097 0.00066 -0.00102 0.00012 0.00003 0.00007 -0.00002 0.00005 0.00000 0.00011 0.00006 -0.00007 -0.00006 0.00003 0.00003 -0.00002 -0.00003 0.00004 0.00003 3.62340 3.57858 2.65076 1.88174 2.36246 2.85294 2.08469 2.08500 2.68171 2.68139 2.89983 2.08413 2.08403 2.86672 2.09196 2.09165 2.66906 2.07246 2.66951 2.07248 2.67315 2.07073 2.67284 2.07076 2.07072 1.70674 1.90763 1.92020 1.86480 1.86231 1.95215 1.95110 1.90916 2.10438 2.10541 2.07336 1.89155 1.90099 1.90142 1.93608 1.93644 1.89680 1.95590 1.93919 1.93944 1.88819 1.88934 1.84750 2.10619 2.08332 2.09367 2.10581 2.08385 2.09352 2.09607 2.09225 2.09486 2.09639 2.09212 2.09467 2.08855 2.09747 2.09716 2.13143 1.93287 2.21889 -3.11883 1.04180 -0.99907 -3.12886 -1.02081 1.04559 0.00032 -3.14079 1.54430 -1.58814 -2.66927 0.48147 -0.52155 2.62920 -3.13720 0.00105 -0.00460 3.13366 3.13740 -0.00145 0.00481 -3.13405 -3.13760 -1.02294 1.02928 1.05944 -3.10909 -1.05687 -1.05071 1.06395 3.11617 -3.13591 0.00620 1.00347 -2.13761 -0.99099 2.15111 0.00160 -3.13883 -3.13664 0.00612 -0.00202 3.13862 3.13682 -0.00573 0.00127 -3.13991 -3.14149 0.00052 -0.00106 3.14011 3.14149 -0.00052 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000234 0.000039 0.008816 0.001991 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.083839e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 4 6 13 25 13 5 14 15 8 9 7 16 17 13 18 19 10 20 11 21 12 22 12 23 24 1.9177 1.8939 1.4026 0.9958 1.2501 1.5095 1.1032 1.1033 1.4191 1.4189 1.5345 1.1029 1.1028 1.5169 1.107 1.1069 1.4124 1.0967 1.4126 1.0967 1.4145 1.0958 1.4144 1.0958 1.0958 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 13 1 1 1 5 5 14 4 4 8 1 1 1 7 7 16 6 6 6 13 13 18 5 5 10 5 5 11 8 8 12 9 9 12 10 10 11 2 2 3 1 2 4 4 4 4 4 4 5 5 5 6 6 6 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 25 5 14 15 14 15 15 8 9 9 7 16 17 16 17 17 13 18 19 18 19 19 10 20 20 11 21 21 12 22 22 12 23 23 11 24 24 3 7 7 97.7654 109.3109 110.0224 106.814 106.7022 111.8658 111.8008 109.3853 120.572 120.6316 118.7944 108.3872 108.8868 108.9346 110.9382 110.9612 108.688 112.0655 111.1044 111.1175 108.1946 108.2574 105.8449 120.6752 119.3684 119.9561 120.6529 119.3975 119.9494 120.0967 119.8772 120.0261 120.1157 119.8701 120.0141 119.6645 120.1768 120.1586 122.1139 110.7495 127.1364 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 4 4 4 25 25 1 1 14 14 15 15 4 4 9 9 4 4 8 8 1 1 1 16 16 16 17 17 17 6 6 18 18 19 19 5 5 20 20 5 5 21 21 8 8 22 22 9 9 23 1 1 1 1 1 1 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 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 4 4 4 6 6 6 13 13 5 5 5 5 5 5 8 8 8 8 9 9 9 9 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 5 14 15 7 16 17 3 7 8 9 8 9 8 9 10 20 10 20 11 21 11 21 13 18 19 13 18 19 13 18 19 2 3 2 3 2 3 12 22 12 22 12 23 12 23 11 24 11 24 10 24 10 -178.5636 59.8209 -57.0954 -179.28 -58.5002 59.8842 -0.0256 -179.9074 88.6144 -90.8632 -152.8321 27.6903 -29.7585 150.7639 -179.7456 0.0602 -0.2585 179.5473 179.7621 -0.0774 0.2753 -179.5641 -179.7993 -58.6281 58.9396 60.7009 -178.1279 -60.5602 -60.227 60.9442 178.5119 -179.7117 0.4139 57.4544 -122.4201 -56.8176 123.308 0.0847 -179.8435 -179.72 0.3518 -0.1184 179.8296 179.7201 -0.3318 0.0766 -179.9 -179.9953 0.0281 -0.0599 179.9168 179.9921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.17079999999993 AuxInfo=1/0/N:12,10,11,8,9,7,6,4,5,13,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,12.1/rA:25SOO1CC3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;s1;s6;s5;s5;s8;s9;s10s11;s2s3s7;s4;s4;s6;s6;s7;s7;s8;s9;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.018012 0.000000 4.663337 2.237560 0.000000 1.824666 6.482876 5.587830 0.000000 2.628923 7.625551 6.974105 1.493720 0.000000 1.823367 3.693434 2.878937 2.832909 4.129093 0.000000 2.673912 2.349793 2.467036 4.169124 5.275780 1.519342 0.000000 3.410406 8.294067 7.737023 2.512517 1.404390 4.933796 5.982479 0.000000 3.409989 8.294070 7.741217 2.512518 1.404391 4.933333 5.983833 2.428028 0.000000 4.582354 9.482082 9.064827 3.794987 2.426466 6.228883 7.182933 1.397115 2.797970 0.000000 4.582042 9.482082 9.068394 3.794987 2.426466 6.228516 7.184055 2.797970 1.397114 2.420363 0.000000 5.070784 10.026506 9.665158 4.297861 2.804144 6.787227 7.717061 2.424029 2.424029 1.398552 1.398554 0.000000 4.059107 1.378801 1.207228 5.319451 6.574744 2.486653 1.500544 7.300194 7.302316 8.560762 8.562564 9.129880 0.000000 2.443686 6.628549 5.528014 1.106536 2.170857 3.009072 4.414056 3.397747 2.689412 4.560542 4.062069 4.827565 5.404608 0.000000 2.443687 6.628138 5.523461 1.106538 2.170866 3.009290 4.412289 2.689269 3.397876 4.061979 4.560641 4.827576 5.402154 1.776162 0.000000 2.445040 4.025964 2.856944 3.013619 4.382483 1.107196 2.182923 5.401885 4.985418 6.682419 6.351566 7.090888 2.759240 2.768552 3.290600 0.000000 2.445260 4.029020 2.848839 3.010424 4.380418 1.107243 2.182854 4.984931 5.399086 6.351263 6.680235 7.089759 2.757140 3.285520 2.765369 1.776464 0.000000 2.850293 2.591434 3.171103 4.469835 5.408977 2.191659 1.117158 5.874808 6.230390 7.016450 7.315827 7.666758 2.144617 4.954875 4.625757 3.119806 2.569367 0.000000 2.852165 2.584781 3.175799 4.473289 5.412581 2.191707 1.117118 6.232203 5.880176 7.317900 7.021481 7.670300 2.145064 4.631472 4.956337 2.568240 3.119823 1.764459 0.000000 3.495012 8.049097 7.444002 2.724264 2.166182 4.792077 5.818668 1.088737 3.416593 2.156748 3.886671 3.408916 7.052342 3.726943 2.493609 5.394418 4.626941 5.596606 6.243660 0.000000 3.494280 8.049096 7.451750 2.724263 2.166181 4.791225 5.821137 3.416591 1.088737 3.886671 2.156749 3.408918 7.056244 2.493894 3.727141 4.626425 5.390666 6.243349 5.603371 4.319454 0.000000 5.372805 10.116085 9.749270 4.667254 3.412394 6.974977 7.871060 2.156396 3.886910 1.088944 3.407464 2.159339 9.234189 5.505848 4.760688 7.522453 6.994259 7.582489 8.071396 2.480284 4.975602 0.000000 5.372330 10.116084 9.755171 4.667256 3.412394 6.974394 7.872881 3.886910 2.156396 3.407463 1.088943 2.159339 9.237162 4.760831 5.505989 6.993796 7.519886 8.070306 7.588374 4.975602 2.480286 4.307210 0.000000 6.102903 11.009834 10.725091 5.385923 3.892208 7.846192 8.723508 3.409629 3.409628 2.159933 2.159933 1.088064 10.156965 5.895258 5.895269 8.159327 8.158396 8.629829 8.633321 4.306279 4.306280 2.487708 2.487707 0.000000 5.919494 0.994253 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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 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 -88.07317 -18.80639 -18.77185 -10.04188 -9.92813 -9.92622 -9.92565 -9.91650 -9.90310 -9.90309 -9.90279 -9.90271 -9.90232 -7.67662 -5.70029 -5.69474 -5.68494 -1.03967 -0.95093 -0.79124 -0.76174 -0.72518 -0.67936 -0.67529 -0.62489 -0.56969 -0.55014 -0.53170 -0.52340 -0.46546 -0.46150 -0.44776 -0.42180 -0.41771 -0.41271 -0.38981 -0.38529 -0.37732 -0.37313 -0.35616 -0.35151 -0.33687 -0.32257 -0.31929 -0.30025 -0.30018 -0.28214 -0.27953 -0.24147 -0.22943 -0.22129 -0.18819 -0.04561 -0.04062 -0.03486 0.01477 0.03737 0.06162 0.08082 0.09567 0.10619 0.10789 0.13168 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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 0.74104 1.22736 0.97740 1.00881 1.07231 0.86032 1.78858 1.81260 1.79534 0.21250 0.20891 0.21160 0.57352 0.87900 0.65904 0.29930 0.93972 0.50857 1.13231 0.85944 0.95049 0.87614 1.00586 1.26625 1.19471 0.20815 0.51763 0.40697 1.13246 0.85923 0.97506 0.82893 1.27914 1.01874 1.11320 0.40482 0.36353 0.23250 1.17423 0.81413 0.71342 0.85343 0.86547 0.95831 0.86890 0.08340 0.35870 0.14474 1.17436 0.81398 0.75476 0.37092 0.87423 0.92915 0.79704 -0.10369 -0.20849 0.13189 1.17424 0.81426 0.71524 0.76939 0.82464 0.95725 0.89735 0.08565 0.31925 0.11128 1.17420 0.81422 0.72336 0.63828 0.84602 0.94635 0.90706 0.07730 0.20197 0.12964 1.17437 0.81404 0.75432 0.52967 0.90221 0.93138 0.79141 0.08441 0.16475 0.22914 1.17437 0.81404 0.75432 0.52966 0.90210 0.93264 0.79026 0.08372 0.17521 0.21942 1.17439 0.81413 0.75662 0.50324 0.89959 0.93869 0.78281 0.04984 0.10066 0.20341 1.17439 0.81413 0.75662 0.50323 0.89966 0.93747 0.78394 0.05064 0.09048 0.21278 1.17439 0.81415 0.75594 0.51917 0.91498 0.91694 0.78837 0.16306 -0.03088 0.22623 1.17462 0.81394 0.81187 0.20577 0.90145 0.72002 0.83569 0.10709 0.17118 0.07496 0.50945 0.22267 0.50946 0.22263 0.50778 0.22712 0.50770 0.22696 0.49862 0.23274 0.49865 0.23271 0.51915 0.23981 0.51915 0.23976 0.51940 0.25064 0.51939 0.25068 0.51945 0.24769 0.47198 0.15203 -0.0991 -0.0066 -0.0030 0.0994 -73.9815 -78.3745 -89.7969 0.2062 3.9734 -0.7049 6.7361 2.3431 -9.0793 0.2062 3.9734 -0.7049 31.1865 -0.4085 -10.5804 -16.4170 3.8143 63.2566 -18.5586 -0.0991 -3.7367 -0.0639 -4689.2533 -328.2688 -342.8303 9.2483 123.5008 1.6301 -0.7340 -9.4241 0.3122 -943.8325 -1156.9185 -114.6008 -13.1332 -11.0683 2.3808 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.17079999999993 AuxInfo=1/0/N:12,10,11,8,9,7,6,4,5,13,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,12.1/rA:25SOO1CC3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;s1;s6;s5;s5;s8;s9;s10s11;s2s3s7;s4;s4;s6;s6;s7;s7;s8;s9;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.186138 0.000000 4.747771 2.322545 0.000000 1.917653 6.618226 5.564842 0.000000 2.817488 7.912767 7.035960 1.509510 0.000000 1.893915 3.765929 2.879644 2.871544 4.253513 0.000000 2.788350 2.403255 2.480576 4.268207 5.516015 1.534461 0.000000 3.601731 8.622424 7.815908 2.543915 1.419091 5.070136 6.254535 0.000000 3.626288 8.660638 7.863831 2.544540 1.418941 5.106804 6.290157 2.442742 0.000000 4.807431 9.903423 9.197223 3.843879 2.460433 6.409032 7.528910 1.412388 2.823258 0.000000 4.826042 9.937005 9.238213 3.844294 2.460216 6.438275 7.558787 2.822815 1.412600 2.445775 0.000000 5.321501 10.505829 9.839115 4.355202 2.845702 7.000904 8.109644 2.449378 2.449678 1.414534 1.414397 0.000000 4.190269 1.402582 1.250108 5.399584 6.774289 2.530662 1.516871 7.527383 7.569041 8.858014 8.893701 9.474703 0.000000 2.473512 6.652913 5.417310 1.103172 2.176236 2.976169 4.411140 3.427505 2.704153 4.606729 4.096455 4.876342 5.386695 0.000000 2.472012 6.636452 5.376701 1.103317 2.175540 2.947357 4.395774 2.710015 3.421163 4.099570 4.601291 4.874813 5.360792 1.800636 0.000000 2.481029 4.094622 2.859376 2.987882 4.420487 1.102875 2.186421 5.450165 5.072156 6.767717 6.466938 7.205875 2.803939 2.673399 3.185069 0.000000 2.481649 4.095377 2.848686 3.002317 4.417720 1.102810 2.186663 5.024767 5.479464 6.421303 6.783587 7.189204 2.800542 3.243686 2.658454 1.792188 0.000000 2.960982 2.628538 3.173805 4.597254 5.701378 2.191667 1.107039 6.217056 6.585960 7.444596 7.755942 8.139245 2.138948 4.977697 4.640036 3.109659 2.551813 0.000000 2.964033 2.624553 3.178730 4.589732 5.706228 2.191700 1.106864 6.563659 6.259231 7.744497 7.488153 8.157425 2.139636 4.632598 4.956947 2.549169 3.109834 1.766296 0.000000 3.639063 8.314187 7.479806 2.746316 2.177840 4.885924 6.032319 1.096674 3.436300 2.178166 3.919480 3.442609 7.226067 3.754375 2.505095 5.411657 4.633454 5.878808 6.503620 0.000000 3.682823 8.385153 7.569208 2.747926 2.178027 4.954008 6.098475 3.436530 1.096682 3.919932 2.178292 3.442773 7.303670 2.492977 3.745531 4.714087 5.474045 6.554684 5.946992 4.341943 0.000000 5.589967 10.548421 9.881999 4.719160 3.450509 7.152095 8.220731 2.176567 3.919019 1.095767 3.439968 2.180099 9.535375 5.558264 4.801364 7.606008 7.059326 8.021757 8.503389 2.505852 5.015692 0.000000 5.618488 10.604515 9.949852 4.719864 3.450308 7.198739 8.269422 3.918593 2.176695 3.439924 1.095783 2.179861 9.594351 4.796008 5.551003 7.125833 7.638003 8.530078 8.085079 5.015257 2.505848 4.347295 0.000000 6.363430 11.536873 10.924664 5.450957 3.941456 8.077391 9.149094 3.442914 3.443050 2.181708 2.181390 1.095756 10.535493 5.952095 5.950523 8.289544 8.270097 9.141927 9.163130 4.348422 4.348308 2.513654 2.513026 0.000000 6.056131 0.995770 2.399397 7.365146 8.718691 4.493777 3.272747 9.439504 9.481145 10.752041 10.788908 11.373614 1.970411 7.333696 7.311837 4.702944 4.701557 3.543761 3.541939 9.097220 9.174526 11.393701 11.455591 12.419141 0.000000 2.7918183 0.2002670 0.1994641 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= 153 153 153 153 153 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5671 NPrTT= 28274 LenC2= 4872 LenP2D= 15921. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.15D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 154 154 154 154 154 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -935.714540326725 -935.730831990320 -0.016291663595 -935.909988895299 -0.179156904979 -935.709758917250 0.200229978049 -935.974899324669 -0.265140407419 -935.992556392678 -0.017657068010 -935.992981361557 -0.000424968878 -935.993020806198 -0.000039444641 -935.993023196644 -0.000002390446 -935.993061772209 -0.000038575565 -935.993061962211 -0.000000190001 -935.993061943428 0.000000018782 -935.993062062318 -0.000000118890 -935.993062072702 -0.000000010385 -935.993062073166 -0.000000000464 -935.993062073240 -0.000000000073 -935.993062073258 -0.000000000019 -935.993062073 17 9.329561252961e+02 -3.818227787126e+03 1.140760150991e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 402653184 MDV= 315387703 LenX= 315387703 LenY= 315361018 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.89973860e-02 -2.60134772e-03 -1.18933026e-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 16 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.000344817 0.001662809 0.026032145 0.012119352 0.001648722 0.028570505 0.009447737 -0.004117891 -0.069718736 -0.003527184 -0.001394707 -0.021191158 -0.002956714 -0.000660703 -0.011186751 0.009389811 -0.001011329 -0.014954878 -0.002130766 0.000490008 0.006862465 0.002265660 0.003926591 -0.000941266 0.002284804 -0.003992966 -0.000496629 -0.004828772 0.009760768 0.002156966 -0.004819527 -0.009417146 0.003333873 -0.009183158 0.000285607 0.004032590 -0.005332964 0.002998354 0.050952906 -0.000306649 -0.000689786 0.002774235 -0.000253645 0.001043274 0.002687063 0.000360919 0.000514612 0.002481171 0.000277035 -0.000187121 0.002495740 0.001670344 -0.003952197 -0.005088115 0.001759293 0.003277284 -0.005522938 0.003085881 0.003695860 -0.001946323 0.003059505 -0.003963181 -0.001450527 -0.002347760 0.004123846 0.000641567 -0.002364306 -0.003988895 0.001172869 -0.004899032 0.000138995 0.001998088 -0.002425046 -0.000190809 -0.003694862 0.069718736 0.012036029 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -936.005745362039 -936.005763832765 -0.000018470726 -936.005763866105 -0.000000033341 -936.005763890683 -0.000000024578 -936.005763948822 -0.000000058139 -936.005763951951 -0.000000003129 -936.005763952056 -0.000000000105 -936.005763952057 -0.000000000001 -936.005763952080 -0.000000000023 -936.005763952 9 9.322335413282e+02 -3.780160557414e+03 1.122170588685e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 402653184 MDV= 315387703 LenX= 315387703 LenY= 315361018 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= 13203 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 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 -88.074930 -18.817628 -18.776172 -10.047713 -9.931558 -9.931143 -9.930370 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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|25 H 1S|2S 0.74107 1.22732 0.97806 1.00868 1.07319 0.88473 1.78773 1.81271 1.79393 0.21296 0.20924 0.21227 0.55725 0.87602 0.63373 0.33416 0.96132 0.53094 1.13238 0.85937 0.95537 0.88905 0.99370 1.26670 1.18232 0.20496 0.51612 0.41182 1.13255 0.85915 0.97839 0.85255 1.30048 1.01301 1.05941 0.44120 0.37710 0.22181 1.17433 0.81413 0.71377 0.86263 0.85256 0.95779 0.83562 0.09131 0.33110 0.16531 1.17440 0.81402 0.75522 0.38561 0.87511 0.92011 0.78486 -0.14039 -0.22194 0.16679 1.17432 0.81427 0.71568 0.77537 0.79991 0.95851 0.88260 0.09309 0.30418 0.12038 1.17422 0.81422 0.72538 0.63707 0.83726 0.94965 0.90772 0.05966 0.20114 0.14162 1.17441 0.81406 0.75421 0.54744 0.90665 0.92578 0.77333 0.08415 0.15699 0.23840 1.17441 0.81406 0.75424 0.54689 0.90597 0.92758 0.77220 0.08231 0.16991 0.23183 1.17442 0.81416 0.75644 0.51555 0.90233 0.93257 0.76788 0.03504 0.09977 0.22237 1.17442 0.81416 0.75642 0.51561 0.90292 0.93103 0.76876 0.04056 0.08772 0.22867 1.17443 0.81418 0.75614 0.53113 0.92110 0.90900 0.77003 0.15504 -0.02922 0.23520 1.17472 0.81397 0.81259 0.23571 0.87176 0.70242 0.83681 0.10567 0.18134 0.06994 0.51052 0.22543 0.51026 0.22631 0.50936 0.22731 0.50934 0.22637 0.50295 0.23152 0.50300 0.23129 0.51566 0.24854 0.51572 0.24898 0.51596 0.25720 0.51596 0.25721 0.51581 0.25481 0.47273 0.14891 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 S O O C C C C C C C C C C H H H H H H H H H H H H 0.164700 -0.411771 -0.235648 -0.798566 0.486217 -0.638318 -0.447938 -0.375417 -0.379392 -0.220526 -0.220259 -0.237015 0.195070 0.264055 0.263427 0.263326 0.264282 0.265534 0.265716 0.235797 0.235299 0.226850 0.226832 0.229384 0.378362 0.00000 -2.63452890e-02 -9.24055546e-03 -2.88859434e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0670 -0.0235 -0.0734 0.1021 -70.4355 -78.4599 -92.1389 0.1778 3.5381 -0.6205 9.9093 1.8849 -11.7942 0.1778 3.5381 -0.6205 36.2297 -0.7733 -12.0501 -17.9935 2.8219 47.1272 -19.9674 0.0100 -6.1959 0.3435 -4874.6224 -332.3751 -325.0150 1.4747 24.7174 -4.1071 -0.4317 0.5611 1.1149 -1009.2359 -1275.0070 -114.7407 -12.1805 -10.0487 -0.1001 0 -936.005764 3.633E-9 6.767E-5 7.3673174,1.4013694,-8.7686868,0.1321663,2.6305064,-0.4613241 C01 [X(C10H12O2S1)] -0.0263453 -0.0092406 -0.0288859 @ 0.000026887 0.000063654 -0.000094763 0.000101128 -0.000046328 0.000177085 0.000026591 -0.000092894 -0.000230434 0.000253983 -0.000040741 0.000040922 -0.000132201 -0.000019999 0.000015976 -0.000157376 -0.000055944 -0.000010755 -0.000120853 -0.000055044 0.000138246 -0.000005583 -0.000004617 0.000037421 0.000017258 0.000030620 -0.000025750 0.000004127 0.000022782 -0.000013331 -0.000037457 -0.000004185 0.000017968 0.000003936 -0.000019556 0.000002177 -0.000034803 0.000219922 0.000055255 -0.000052946 -0.000008521 0.000011192 -0.000020026 0.000011521 -0.000002046 0.000049999 0.000015479 -0.000008191 0.000021198 -0.000000015 -0.000001939 0.000031905 -0.000001018 -0.000041388 0.000010119 -0.000010776 -0.000021667 0.000019762 0.000013039 -0.000010378 0.000013986 -0.000019864 -0.000004361 -0.000003577 0.000013862 -0.000002489 -0.000002925 -0.000009420 0.000006148 -0.000016503 0.000003998 0.000006983 0.000003372 -0.000005953 -0.000041881 184.17079999999993 AuxInfo=1/0/N:12,10,11,8,9,7,6,4,5,13,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,12.1/rA:25SOO1CC3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;s1;s6;s5;s5;s8;s9;s10s11;s2s3s7;s4;s4;s6;s6;s7;s7;s8;s9;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000221428 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H12O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 184.17079999999993 0 1 AuxInfo=1/0/N:12,10,11,8,9,7,6,4,5,13,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,12.1/rA:25SOO1CC3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;s1;s6;s5;s5;s8;s9;s10s11;s2s3s7;s4;s4;s6;s6;s7;s7;s8;s9;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11364.inp" -scrdir="/scratch/" chk=000221428-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 000221428 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 32 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 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| 0.000258 0.000069 0.107054 0.027594 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.664628e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 789.7506752169 162 372 162 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 25 25 25 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 0 184.17079999999993 AuxInfo=1/0/N:12,10,11,8,9,7,6,4,5,13,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,12.1/rA:25SOO1CC3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;s1;s6;s5;s5;s8;s9;s10s11;s2s3s7;s4;s4;s6;s6;s7;s7;s8;s9;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.186138 0.000000 4.747771 2.322545 0.000000 1.917652 6.618225 5.564841 0.000000 2.817488 7.912766 7.035959 1.509510 0.000000 1.893915 3.765928 2.879644 2.871543 4.253512 0.000000 2.788350 2.403254 2.480576 4.268207 5.516015 1.534461 0.000000 3.601731 8.622424 7.815908 2.543915 1.419090 5.070136 6.254535 0.000000 3.626289 8.660638 7.863832 2.544541 1.418942 5.106804 6.290158 2.442742 0.000000 4.807431 9.903423 9.197223 3.843879 2.460433 6.409032 7.528911 1.412388 2.823259 0.000000 4.826042 9.937005 9.238213 3.844294 2.460216 6.438275 7.558787 2.822815 1.412600 2.445775 0.000000 5.321501 10.505829 9.839115 4.355202 2.845702 7.000904 8.109644 2.449379 2.449678 1.414534 1.414397 0.000000 4.190270 1.402582 1.250108 5.399584 6.774289 2.530662 1.516871 7.527383 7.569041 8.858014 8.893701 9.474703 0.000000 2.473512 6.652912 5.417310 1.103172 2.176236 2.976169 4.411140 3.427505 2.704154 4.606730 4.096455 4.876342 5.386695 0.000000 2.472011 6.636451 5.376701 1.103317 2.175540 2.947357 4.395774 2.710016 3.421163 4.099571 4.601291 4.874813 5.360792 1.800636 0.000000 2.481029 4.094621 2.859376 2.987882 4.420487 1.102875 2.186422 5.450165 5.072157 6.767718 6.466938 7.205875 2.803938 2.673399 3.185069 0.000000 2.481649 4.095376 2.848685 3.002317 4.417720 1.102810 2.186662 5.024767 5.479464 6.421303 6.783587 7.189204 2.800541 3.243686 2.658455 1.792187 0.000000 2.960982 2.628538 3.173805 4.597254 5.701378 2.191667 1.107038 6.217056 6.585960 7.444596 7.755942 8.139245 2.138949 4.977697 4.640035 3.109659 2.551813 0.000000 2.964034 2.624553 3.178730 4.589732 5.706227 2.191700 1.106864 6.563659 6.259231 7.744497 7.488153 8.157425 2.139637 4.632598 4.956947 2.549169 3.109833 1.766296 0.000000 3.639062 8.314186 7.479806 2.746316 2.177840 4.885924 6.032319 1.096675 3.436301 2.178166 3.919481 3.442609 7.226066 3.754375 2.505096 5.411657 4.633454 5.878807 6.503620 0.000000 3.682822 8.385153 7.569207 2.747926 2.178027 4.954008 6.098475 3.436530 1.096682 3.919932 2.178292 3.442773 7.303669 2.492977 3.745530 4.714087 5.474044 6.554683 5.946992 4.341942 0.000000 5.589966 10.548420 9.881998 4.719160 3.450508 7.152094 8.220730 2.176566 3.919020 1.095767 3.439968 2.180100 9.535374 5.558264 4.801364 7.606008 7.059326 8.021757 8.503389 2.505852 5.015692 0.000000 5.618487 10.604514 9.949852 4.719864 3.450308 7.198739 8.269422 3.918592 2.176694 3.439924 1.095782 2.179860 9.594351 4.796008 5.551003 7.125833 7.638003 8.530078 8.085079 5.015257 2.505848 4.347295 0.000000 6.363430 11.536873 10.924664 5.450958 3.941456 8.077390 9.149094 3.442914 3.443049 2.181708 2.181390 1.095756 10.535493 5.952095 5.950523 8.289544 8.270097 9.141926 9.163130 4.348422 4.348308 2.513654 2.513026 0.000000 6.056130 0.995770 2.399397 7.365145 8.718690 4.493776 3.272746 9.439504 9.481145 10.752041 10.788908 11.373614 1.970411 7.333695 7.311836 4.702943 4.701555 3.543761 3.541939 9.097219 9.174525 11.393700 11.455590 12.419141 0.000000 C10H12O2S 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 0 184.17079999999993 AuxInfo=1/0/N:12,10,11,8,9,7,6,4,5,13,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,12.1/rA:25SOO1CC3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;s1;s6;s5;s5;s8;s9;s10s11;s2s3s7;s4;s4;s6;s6;s7;s7;s8;s9;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.7918182 0.2002670 0.1994641 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= 5671 NPrTT= 28274 LenC2= 4872 LenP2D= 15921. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.15D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 154 154 154 154 154 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -935.729921928360 -935.702398344659 0.027523583701 -935.896466203908 -0.194067859249 -935.627856297872 0.268609906036 -935.979400993108 -0.351544695236 -936.004442003581 -0.025041010473 -936.005611855941 -0.001169852360 -936.005672035959 -0.000060180017 -936.005677975284 -0.000005939326 -936.005755196345 -0.000077221061 -936.005755063209 0.000000133136 -936.005755388166 -0.000000324956 -936.005755525310 -0.000000137144 -936.005755571886 -0.000000046577 -936.005755573765 -0.000000001879 -936.005755573880 -0.000000000115 -936.005755573891 -0.000000000011 -936.005755574 17 9.322335727374e+02 -3.780160692657e+03 1.122170689129e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431042. IVT= 99544 IEndB= 99544 NGot= 402653184 MDV= 315387435 LenX= 315387435 LenY= 315360750 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= 13203 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89339022. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.33D-15 1.28D-09 XBig12= 2.90D+02 1.06D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.33D-15 1.28D-09 XBig12= 7.67D+01 3.31D+00. 75 vectors produced by pass 2 Test12= 7.33D-15 1.28D-09 XBig12= 2.78D-01 9.22D-02. 75 vectors produced by pass 3 Test12= 7.33D-15 1.28D-09 XBig12= 2.53D-04 2.11D-03. 51 vectors produced by pass 4 Test12= 7.33D-15 1.28D-09 XBig12= 2.95D-08 2.21D-05. 9 vectors produced by pass 5 Test12= 7.33D-15 1.28D-09 XBig12= 5.05D-12 3.67D-07. 2 vectors produced by pass 6 Test12= 7.33D-15 1.28D-09 XBig12= 7.34D-16 4.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 362 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.303 -0.126 106.542 -10.511 -0.020 90.884 298.673 -0.458 209.179 -27.294 0.160 180.573 (Enter /mnt/data/applications/G09/g09/l716.exe) PT791.300S Tue Dec 5 00:07:52 2017 -88.07492 -18.81763 -18.77617 -10.04771 -9.93156 -9.93114 -9.93037 -9.92212 -9.90905 -9.90889 -9.90865 -9.90842 -9.90832 -7.67552 -5.69910 -5.69461 -5.68399 -1.02451 -0.94484 -0.78256 -0.74832 -0.71604 -0.67647 -0.66987 -0.62028 -0.56932 -0.54882 -0.53111 -0.52220 -0.46184 -0.45471 -0.44489 -0.42008 -0.41953 -0.41221 -0.38534 -0.37885 -0.37591 -0.36884 -0.35804 -0.34914 -0.34030 -0.32580 -0.31675 -0.30267 -0.30088 -0.28419 -0.27808 -0.24242 -0.22868 -0.22132 -0.18790 -0.05870 -0.05010 -0.03971 -0.00112 0.02904 0.03984 0.07845 0.09287 0.09854 0.10493 0.12704 0.13456 0.13490 0.14396 0.15014 0.15289 0.16253 0.16349 0.17245 0.18346 0.20159 0.20417 0.22035 0.22643 0.23296 0.25910 0.26121 0.26533 0.27622 0.29125 0.29355 0.30766 0.30917 0.32918 0.33303 0.33692 0.35683 0.35792 0.36417 0.36802 0.37262 0.38871 0.39447 0.40421 0.40869 0.41568 0.42597 0.43904 0.45875 0.47436 0.48603 0.49988 0.50729 0.52142 0.59987 0.60707 0.61254 0.61894 0.61924 0.63432 0.63942 0.66617 0.66995 0.70527 0.72542 0.75981 0.76415 0.79107 0.79470 0.84014 0.85922 0.89886 0.91134 0.91288 0.92135 0.95241 0.97405 1.00980 1.01649 1.04073 1.04529 1.09298 1.09521 1.11073 1.13517 1.15364 1.22186 1.29874 1.30735 1.37057 1.47942 1.55282 1.66284 5.15631 5.16316 5.27793 7.37201 22.30479 22.37717 22.51946 22.53852 22.54939 22.61030 22.63348 22.66096 22.66554 22.77223 41.44300 41.51189 191.60713 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 S O O C C C C C C C C C C H H H H H H H H H H H H 0.164703 -0.411769 -0.235648 -0.798533 0.486142 -0.638339 -0.447932 -0.375359 -0.379360 -0.220501 -0.220275 -0.237032 0.195064 0.264061 0.263421 0.263329 0.264279 0.265535 0.265715 0.235774 0.235294 0.226836 0.226843 0.229391 0.378362 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 C C C C C C C C C C 0.164703 -0.033407 -0.235648 -0.271051 0.486142 -0.110731 0.083318 -0.139585 -0.144066 0.006335 0.006568 -0.007642 0.195064 0.00000 2.65015964e-02 -7.58816037e-03 2.92782995e-02 2.00303397e+02 -1.25619408e-01 1.06541656e+02 -1.05112006e+01 -2.02989379e-02 9.08835789e+01 -15.4787 -3.1994 -0.9261 0.0014 0.0020 0.0021 14.2210 20.0848 34.8002 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 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 12.9526 19.6358 33.6963 42.9669 59.7099 87.1522 102.7904 188.6183 209.0383 286.6119 323.5743 401.2742 436.3555 476.8214 507.1401 553.1190 568.9359 616.7613 636.6233 655.9399 700.9355 721.0164 777.3766 779.0835 806.9960 850.2249 872.0564 891.1512 924.8249 975.3368 981.2342 989.8838 995.9450 1025.5877 1034.2483 1070.9276 1089.7572 1125.0483 1140.2336 1172.7648 1186.5918 1214.2615 1223.7098 1244.9583 1267.0764 1282.0999 1324.1323 1362.7218 1385.4779 1440.4216 1442.9689 1457.4944 1463.9698 1483.2343 1593.9486 1614.0945 1666.7847 3002.2393 3013.7747 3026.0709 3051.1313 3084.8801 3099.7768 3121.5945 3123.8230 3136.7520 3148.1285 3164.9610 3514.2024 5.9480 6.2573 4.7519 6.5305 2.0355 3.5803 6.5589 5.8553 6.4263 7.4936 2.3050 2.7944 4.6827 3.7300 1.7789 5.4180 5.4698 6.3340 1.3457 4.7451 1.7018 5.4765 2.2172 1.2756 4.0051 1.2503 4.1130 1.4864 1.4666 1.3951 1.5283 5.8628 1.3364 2.2015 3.2113 1.4910 2.4656 1.1025 1.1978 1.0522 1.1123 1.1953 2.5104 1.4726 1.1367 1.4925 1.2792 1.9149 8.7102 2.1970 1.0840 1.1043 1.1043 2.3759 6.1009 6.1829 8.2565 1.0609 1.0567 1.0565 1.0993 1.1088 1.1084 1.0850 1.0880 1.0920 1.0964 1.1017 1.0640 0.0006 0.0014 0.0032 0.0071 0.0043 0.0160 0.0408 0.1227 0.1654 0.3627 0.1422 0.2651 0.5253 0.4997 0.2696 0.9766 1.0432 1.4196 0.3214 1.2029 0.4926 1.6774 0.7895 0.4562 1.5368 0.5325 1.8429 0.6955 0.7390 0.7819 0.8669 3.3847 0.7810 1.3643 2.0238 1.0075 1.7252 0.8222 0.9175 0.8527 0.9227 1.0384 2.2149 1.3448 1.0752 1.4455 1.3214 2.0951 9.8509 2.6858 1.3298 1.3821 1.3945 3.0796 9.1326 9.4907 13.5146 5.6341 5.6548 5.7002 6.0295 6.2168 6.2747 6.2293 6.2556 6.3304 6.4023 6.5020 7.7419 0.3793 1.1375 0.6773 0.3144 0.1182 2.3935 3.2136 0.4513 2.4786 0.3121 0.6844 0.0028 24.2507 3.4929 33.3907 2.6480 41.3969 0.1043 129.7774 38.3744 62.6851 6.1929 26.4531 15.2020 5.7859 0.0281 1.5976 1.3854 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