Gaussian 09 GINC-KIMIK2068 CBGUSER 000224708 EM64L-G09RevD.01 2-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 281.0062699999999 0 1 AuxInfo=1/0/N:13,10,9,12,7,6,5,8,11,1,4,3,2/CRV:5.3,6.3,7.3,8.3,9.3,12.1/rA:25IOO1NC3C3C3C3CCC3CCHHHHHHHHHHHH/rB:;;;;s4s5;s5;s1s4s7;s6;s7;s2s3s5;s2;s12;s4;s9;s9;s9;s10;s10;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21367.inp" -scrdir="/scratch/" chk=000224708.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 000224708 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 127 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 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 1.0078250 5 0 0 2 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 2 2 3 4 4 4 5 5 5 6 7 7 9 9 9 10 10 10 12 12 12 13 13 13 8 11 12 11 6 8 14 6 7 11 9 8 10 15 16 17 18 19 20 13 21 22 23 24 25 2.0685 1.3821 1.4623 1.2185 1.3844 1.4141 1.0058 1.4167 1.4399 1.4493 1.473 1.3937 1.4724 1.0992 1.0995 1.1152 1.1021 1.1007 1.1056 1.5151 1.105 1.1047 1.0955 1.0972 1.1008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A42 A43 11 6 6 8 6 6 7 4 4 5 5 5 8 1 1 4 6 6 6 15 15 16 7 7 7 18 18 19 2 2 3 2 2 2 13 13 21 12 12 12 23 23 24 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 8 14 14 7 11 11 5 9 9 8 10 10 4 7 7 15 16 17 16 17 17 18 19 20 19 20 20 3 5 5 13 21 22 21 22 22 23 24 25 24 25 25 117.3944 108.9252 127.0997 123.975 107.8853 122.9524 129.1621 107.7377 122.6456 129.6167 106.7775 127.0771 126.1441 122.0594 129.266 108.6743 112.7588 112.6408 110.1929 108.2217 106.3328 106.3015 111.0355 112.2263 111.8491 107.1869 106.6107 107.6377 120.108 112.2461 127.6425 109.7283 108.7559 100.8197 112.5543 113.3256 110.9494 111.5642 111.5474 110.8898 107.9984 107.5701 107.0628 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 11 11 11 8 8 14 14 6 6 14 14 7 7 11 11 6 6 11 11 6 6 7 7 4 4 4 5 5 5 5 5 10 10 5 5 5 8 8 8 2 2 2 21 21 21 22 22 22 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 11 11 12 12 12 6 6 6 6 8 8 8 8 6 6 6 6 7 7 7 7 11 11 11 11 9 9 9 9 9 9 8 8 8 8 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 3 5 13 21 22 5 9 5 9 1 7 1 7 4 9 4 9 8 10 8 10 2 3 2 3 15 16 17 15 16 17 1 4 1 4 18 19 20 18 19 20 23 24 25 23 24 25 23 24 25 -2.2462 178.3808 -79.7275 43.7837 160.4842 -0.0447 -179.997 -179.9459 0.1018 179.8405 0.011 -0.2545 179.916 0.0607 -179.9913 179.9123 -0.1398 -0.0537 -179.6498 -179.893 0.5109 177.3949 -1.9201 -2.7873 177.8977 -60.0162 62.8301 -178.651 120.0427 -117.111 1.4079 -179.7868 0.0265 -0.1858 179.6275 100.2093 -139.8471 -18.7497 -79.3118 40.6318 161.7292 -171.1624 -50.2809 68.9524 67.5847 -171.5338 -52.3005 -59.3354 61.5461 -179.2206 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 150 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= 5151 NPrTT= 25719 LenC2= 4914 LenP2D= 16789. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 155 RedAO= T EigKep= 9.09D-04 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00305 0.00403 0.00832 0.01197 0.01525 0.01558 0.01643 0.01690 0.01894 0.01991 0.03481 0.04105 0.05068 0.05479 0.05584 0.05796 0.06010 0.07199 0.07229 0.07452 0.07659 0.11652 0.13643 0.13897 0.15418 0.15799 0.15908 0.15997 0.16004 0.16011 0.16039 0.16098 0.16173 0.16432 0.20690 0.23048 0.24128 0.24494 0.24875 0.25045 0.25400 0.28160 0.29787 0.30818 0.32135 0.33130 0.33153 0.33290 0.33584 0.33599 0.33741 0.33804 0.33890 0.34183 0.34563 0.35247 0.35405 0.36247 0.37117 0.38991 0.40847 0.43931 0.44380 0.46913 0.47602 0.49959 0.56408 0.92846 RFO step: Lambda=-4.76520023D-08. 1 2 0.00081967 0.00000067 0.00000038 0.00000008 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 A42 A43 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 4.00095 2.65675 2.82226 2.38802 2.62045 2.65410 1.92556 2.67988 2.76689 2.77490 2.83852 2.63441 2.84222 2.09165 2.09228 2.07835 2.08595 2.08637 2.08615 2.89483 2.08654 2.08291 2.09035 2.08616 2.08370 2.02303 1.92043 2.18137 2.18139 1.89715 2.14434 2.24170 1.86007 2.11844 2.30467 1.83798 2.24008 2.20512 2.09856 2.27547 1.90915 1.94673 1.94632 1.90312 1.88168 1.89719 1.88727 1.93973 1.93210 1.93985 1.89700 1.85601 1.89684 2.12333 1.95994 2.19990 1.93748 1.89671 1.80680 1.93948 1.95424 1.92425 1.91579 1.93624 1.93117 1.88863 1.88876 1.90210 -0.01908 3.12782 -1.47674 0.66129 2.70679 0.00007 -3.13800 -3.13870 0.00642 3.14038 -0.00035 -0.00404 3.13842 0.00022 3.13776 -3.14151 -0.00397 -0.00042 -3.14080 3.14132 0.00094 -3.13550 0.01169 0.00593 -3.13007 -0.98404 1.12091 -3.07945 2.16210 -2.01613 0.06670 -3.14015 0.00046 0.00026 3.14087 1.02330 3.13322 -1.04016 -2.11685 -0.00692 2.10288 -3.05625 -0.96985 1.14355 1.11388 -3.08290 -0.96950 -1.04647 1.03993 -3.12985 0.00000 0.00003 -0.00006 0.00003 -0.00001 -0.00003 0.00002 0.00001 -0.00004 0.00002 0.00000 0.00005 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00007 -0.00008 0.00004 -0.00006 -0.00006 0.00004 0.00003 -0.00004 0.00012 0.00001 0.00008 0.00007 0.00002 0.00003 -0.00002 -0.00003 0.00003 0.00002 0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00003 0.00001 0.00004 -0.00004 0.00001 -0.00008 0.00007 0.00001 -0.00002 0.00001 -0.00004 0.00017 -0.00014 0.00012 -0.00013 0.00001 0.00000 -0.00003 0.00004 -0.00003 0.00003 0.00000 0.00001 -0.00008 -0.00003 0.00007 0.00019 -0.00015 0.00005 -0.00005 0.00000 -0.00015 0.00003 0.00022 0.00004 -0.00005 -0.00009 -0.00005 -0.00007 0.00010 0.00002 0.00003 -0.00004 0.00004 -0.00004 -0.00143 -0.00145 -0.00142 0.00022 0.00019 -0.00011 -0.00014 -0.00027 -0.00026 0.00006 0.00007 -0.00010 -0.00006 -0.00029 -0.00025 -0.00005 -0.00018 0.00015 0.00003 0.00044 0.00036 0.00021 0.00013 0.00008 0.00002 0.00002 0.00004 -0.00003 -0.00003 0.00019 0.00019 0.00031 0.00031 0.00014 0.00019 -0.00008 0.00000 0.00004 -0.00022 0.00027 0.00022 0.00019 0.00030 0.00026 0.00023 0.00042 0.00037 0.00035 -0.00001 -0.00001 -0.00005 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00006 -0.00001 -0.00002 0.00003 -0.00003 -0.00002 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00005 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00003 -0.00006 -0.00002 0.00003 -0.00001 0.00000 -0.00006 0.00006 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00013 -0.00015 0.00000 -0.00001 0.00002 -0.00002 -0.00009 0.00010 0.00002 -0.00006 0.00004 0.00018 0.00004 -0.00014 0.00001 -0.00005 -0.00004 0.00009 -0.00002 -0.00002 -0.00003 -0.00002 -0.00001 0.00000 -0.00003 -0.00051 -0.00036 -0.00046 0.00011 0.00000 0.00005 -0.00006 -0.00016 -0.00004 -0.00011 0.00002 -0.00014 -0.00001 0.00000 0.00013 0.00012 0.00012 -0.00004 -0.00003 0.00117 0.00114 0.00134 0.00131 0.00108 0.00109 0.00091 0.00094 0.00095 0.00077 0.00010 -0.00005 0.00009 -0.00006 -0.00156 -0.00160 -0.00146 -0.00155 -0.00159 -0.00145 0.00045 0.00046 0.00042 0.00028 0.00029 0.00025 0.00036 0.00037 0.00033 0.00001 0.00006 -0.00013 0.00004 -0.00005 -0.00007 0.00004 0.00002 -0.00010 0.00010 -0.00001 0.00011 0.00004 0.00001 0.00004 -0.00001 -0.00001 0.00003 0.00002 0.00006 0.00003 0.00000 0.00002 0.00003 0.00001 -0.00004 0.00002 0.00004 -0.00006 0.00003 -0.00004 0.00001 -0.00001 0.00001 0.00000 -0.00004 0.00011 -0.00008 0.00011 -0.00011 0.00000 0.00001 -0.00004 0.00004 -0.00003 0.00017 -0.00015 0.00001 -0.00009 -0.00001 0.00005 0.00010 -0.00005 0.00007 -0.00011 0.00004 0.00003 0.00007 0.00008 0.00005 -0.00010 -0.00012 0.00004 -0.00009 0.00009 -0.00001 0.00002 -0.00005 0.00004 -0.00007 -0.00194 -0.00181 -0.00188 0.00033 0.00019 -0.00006 -0.00020 -0.00043 -0.00030 -0.00004 0.00009 -0.00024 -0.00007 -0.00029 -0.00012 0.00006 -0.00005 0.00011 0.00000 0.00161 0.00150 0.00155 0.00144 0.00116 0.00110 0.00092 0.00098 0.00092 0.00074 0.00029 0.00014 0.00040 0.00025 -0.00142 -0.00141 -0.00154 -0.00156 -0.00154 -0.00167 0.00072 0.00069 0.00062 0.00058 0.00054 0.00048 0.00078 0.00074 0.00067 4.00096 2.65681 2.82213 2.38805 2.62040 2.65403 1.92560 2.67990 2.76679 2.77501 2.83851 2.63452 2.84226 2.09166 2.09232 2.07834 2.08594 2.08640 2.08616 2.89489 2.08657 2.08291 2.09037 2.08619 2.08371 2.02298 1.92044 2.18141 2.18133 1.89718 2.14429 2.24171 1.86006 2.11845 2.30467 1.83794 2.24020 2.20504 2.09868 2.27536 1.90915 1.94674 1.94629 1.90316 1.88165 1.89736 1.88712 1.93973 1.93201 1.93984 1.89705 1.85610 1.89679 2.12340 1.95983 2.19994 1.93751 1.89679 1.80689 1.93953 1.95414 1.92413 1.91584 1.93615 1.93126 1.88862 1.88877 1.90204 -0.01904 3.12775 -1.47868 0.65948 2.70491 0.00040 -3.13781 -3.13876 0.00622 3.13995 -0.00065 -0.00408 3.13851 -0.00002 3.13768 3.14138 -0.00410 -0.00036 -3.14085 3.14143 0.00094 -3.13389 0.01318 0.00748 -3.12863 -0.98288 1.12201 -3.07852 2.16308 -2.01521 0.06744 -3.13986 0.00060 0.00066 3.14112 1.02188 3.13181 -1.04170 -2.11840 -0.00847 2.10121 -3.05553 -0.96916 1.14417 1.11446 -3.08235 -0.96902 -1.04569 1.04067 -3.12918 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000013 0.004862 0.000820 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.212240e-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 2 2 3 4 4 4 5 5 5 6 7 7 9 9 9 10 10 10 12 12 12 13 13 13 8 11 12 11 6 8 14 6 7 11 9 8 10 15 16 17 18 19 20 13 21 22 23 24 25 2.1172 1.4059 1.4935 1.2637 1.3867 1.4045 1.019 1.4181 1.4642 1.4684 1.5021 1.3941 1.504 1.1069 1.1072 1.0998 1.1038 1.1041 1.1039 1.5319 1.1041 1.1022 1.1062 1.1039 1.1026 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A42 A43 11 6 6 8 6 6 7 4 4 5 5 5 8 1 1 4 6 6 6 15 15 16 7 7 7 18 18 19 2 2 3 2 2 2 13 13 21 12 12 12 23 23 24 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 8 14 14 7 11 11 5 9 9 8 10 10 4 7 7 15 16 17 16 17 17 18 19 20 19 20 20 3 5 5 13 21 22 21 22 22 23 24 25 24 25 25 115.9109 110.0323 124.9832 124.9843 108.6985 122.8616 128.44 106.5744 121.3774 132.0478 105.3085 128.3474 126.3441 120.2389 130.3746 109.3864 111.5395 111.516 109.0407 107.8126 108.701 108.1327 111.1381 110.701 111.1454 108.6902 106.3413 108.6811 121.6581 112.2961 126.045 111.0096 108.6738 103.5222 111.1238 111.9699 110.2516 109.7668 110.9384 110.6481 108.2107 108.2178 108.9822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 11 11 11 8 8 14 14 6 6 14 14 7 7 11 11 6 6 11 11 6 6 7 7 4 4 4 5 5 5 5 5 10 10 5 5 5 8 8 8 2 2 2 21 21 21 22 22 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 11 11 12 12 12 6 6 6 6 8 8 8 8 6 6 6 6 7 7 7 7 11 11 11 11 9 9 9 9 9 9 8 8 8 8 10 10 10 10 10 10 13 13 13 13 13 13 13 13 3 5 13 21 22 5 9 5 9 1 7 1 7 4 9 4 9 8 10 8 10 2 3 2 3 15 16 17 15 16 17 1 4 1 4 18 19 20 18 19 20 23 24 25 23 24 25 23 24 -1.0932 179.2109 -84.6108 37.8893 155.0878 0.0042 -179.7939 -179.8341 0.3678 179.9305 -0.02 -0.2312 179.8182 0.0124 179.7802 180.0045 -0.2277 -0.024 -179.9545 179.9845 0.0539 -179.6506 0.6696 0.3398 -179.34 -56.3813 64.2234 -176.4392 123.8793 -115.516 3.8214 -179.9174 0.0265 0.0149 179.9588 58.6305 179.5201 -59.597 -121.2863 -0.3967 120.4862 -175.1104 -55.5683 65.5207 63.8209 -176.637 -55.548 -59.9584 59.5838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 281.0062699999999 AuxInfo=1/0/N:13,10,9,12,7,6,5,8,11,1,4,3,2/CRV:5.3,6.3,7.3,8.3,9.3,12.1/rA:25IOO1NC3C3C3C3CCC3CCHHHHHHHHHHHH/rB:;;;;s4s5;s5;s1s4s7;s6;s7;s2s3s5;s2;s12;s4;s9;s9;s9;s10;s10;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.998275 0.000000 6.708208 2.254841 0.000000 3.063256 4.589780 4.302290 0.000000 4.313479 2.351003 2.396253 2.262462 0.000000 4.260012 3.689504 2.972690 1.384445 1.416680 0.000000 3.141696 2.887033 3.735971 2.281269 1.439925 2.309401 0.000000 2.068480 4.228054 4.657048 1.414106 2.274722 2.277348 1.393704 0.000000 5.561607 4.504881 3.003666 2.507271 2.614918 1.472965 3.755608 3.688228 0.000000 3.595098 2.832321 4.461422 3.710161 2.607291 3.741384 1.472442 2.555638 5.145857 0.000000 5.688074 1.382085 1.218459 3.650343 1.449282 2.518136 2.609516 3.694033 3.145296 3.243307 0.000000 7.448551 1.462263 2.677664 5.969676 3.707446 4.938648 4.347828 5.686696 5.491887 4.146209 2.430664 0.000000 8.068858 2.435073 3.148341 6.539157 4.358722 5.486661 5.033143 6.317137 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2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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|25 H 1S|2S 1.03400 0.97243 0.83258 0.94386 1.06845 0.46146 0.63463 0.84869 0.02339 0.02670 0.02974 1.13233 0.85932 0.94497 0.89081 1.02534 1.17113 1.24924 0.21314 0.34174 0.46223 1.13241 0.85927 0.96668 0.84553 1.24179 1.12195 1.05757 0.37560 0.26862 0.38808 1.15917 0.83109 0.83340 0.72621 1.00691 0.98268 1.12694 0.15331 0.12022 0.43052 1.17419 0.81390 0.74029 0.47754 0.88957 0.89748 0.87808 0.07285 -0.06443 0.24836 1.17437 0.81403 0.76099 0.30002 0.81183 0.93213 0.81838 -0.02405 -0.06579 0.18688 1.17432 0.81390 0.75093 0.37099 0.88232 0.91674 0.80950 -0.25974 -0.09117 0.17556 1.17435 0.81417 0.72776 0.70244 0.87063 0.77127 0.92251 0.03090 0.12109 0.30519 1.17411 0.81434 0.71904 0.71952 0.97083 0.87128 0.92543 0.28024 0.14582 0.19849 1.17413 0.81428 0.72062 0.72842 0.95585 0.88162 0.92304 0.24979 0.16335 0.22250 1.17450 0.81368 0.80061 0.20376 0.92365 0.81703 0.75817 0.05950 0.08913 0.15043 1.17442 0.81419 0.75203 0.58773 0.67125 0.98534 0.93059 0.04406 0.18241 0.11316 1.17420 0.81438 0.72829 0.66748 0.91921 0.94079 0.87412 0.20467 0.23351 0.13028 0.49684 0.18062 0.50944 0.25705 0.50926 0.25582 0.49319 0.19544 0.50908 0.25234 0.51038 0.26334 0.50176 0.21336 0.51069 0.26018 0.51616 0.26891 0.51168 0.26819 0.51104 0.26288 0.50881 0.23387 0.9427 -0.3195 -0.3252 1.0471 -79.4133 -89.1917 -92.7619 -10.0547 -2.7914 1.7338 7.7090 -2.0694 -5.6396 -10.0547 -2.7914 1.7338 -153.4089 -99.4622 -33.8470 -30.1022 -26.4826 -11.5631 -59.5031 -35.8319 -12.1890 2.9880 -3615.6400 -1374.8806 -235.6722 -356.7164 -49.6780 -348.4772 -89.3283 -18.2604 -89.2234 -835.7348 -708.0657 -269.1379 -16.4707 -5.4520 -123.8915 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.0062699999999 AuxInfo=1/0/N:13,10,9,12,7,6,5,8,11,1,4,3,2/CRV:5.3,6.3,7.3,8.3,9.3,12.1/rA:25IOO1NC3C3C3C3CCC3CCHHHHHHHHHHHH/rB:;;;;s4s5;s5;s1s4s7;s6;s7;s2s3s5;s2;s12;s4;s9;s9;s9;s10;s10;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.093784 0.000000 6.801479 2.332022 0.000000 3.074123 4.609993 4.318112 0.000000 4.368932 2.387308 2.436576 2.248535 0.000000 4.299568 3.726932 2.986326 1.386683 1.418131 0.000000 3.201552 2.916146 3.801466 2.283824 1.464175 2.342271 0.000000 2.117213 4.252347 4.693061 1.404488 2.272671 2.286867 1.394069 0.000000 5.591952 4.605102 3.055183 2.519558 2.668460 1.502081 3.825466 3.713742 0.000000 3.678879 2.883248 4.573506 3.742230 2.671802 3.807676 1.504039 2.586648 5.255906 0.000000 5.766023 1.405891 1.263684 3.658011 1.468415 2.535195 2.640712 3.709391 3.223094 3.310359 0.000000 7.580836 1.493476 2.734973 6.008885 3.760547 4.985013 4.409519 5.739932 5.592384 4.237080 2.458047 0.000000 8.251793 2.493513 3.290908 6.641592 4.477183 5.598441 5.153435 6.429022 6.088226 4.999402 3.219356 1.531880 0.000000 3.212690 5.611913 5.124524 1.018961 3.233659 2.140418 3.260608 2.156835 2.789134 4.672626 4.595233 6.988385 7.586982 0.000000 5.808448 5.368224 3.826381 2.833942 3.398138 2.168454 4.415473 4.113058 1.106856 5.864000 4.015383 6.346903 6.633143 2.838466 0.000000 5.857857 5.290837 3.724482 2.884396 3.357430 2.168415 4.399174 4.137694 1.107188 5.834898 3.936593 6.257990 6.918302 2.931337 1.789068 0.000000 6.422086 4.219542 2.262415 3.407443 2.811576 2.131605 4.193779 4.412459 1.099814 5.481726 2.820677 4.961824 5.387894 3.832106 1.793139 1.787008 0.000000 4.429895 2.663870 4.542806 4.348382 3.007780 4.240182 2.162865 3.311355 5.602359 1.103835 3.327023 3.859427 4.883376 5.296444 6.362843 6.069512 5.711931 0.000000 3.101097 3.981540 5.630502 4.076453 3.551383 4.475456 2.157559 2.721988 5.971521 1.104061 4.372987 5.301678 6.023549 4.876009 6.502963 6.487769 6.339245 1.794009 0.000000 4.421302 2.672980 4.558668 4.346919 3.013630 4.243159 2.163037 3.307332 5.608040 1.103942 3.338100 3.861963 4.338881 5.292989 6.125391 6.339068 5.699817 1.767159 1.793993 0.000000 8.071508 2.122635 2.415667 6.196026 3.997029 5.041037 4.885472 6.127948 5.402251 4.943439 2.581400 1.104149 2.187448 7.124595 6.227411 5.945179 4.646028 4.491784 6.027080 4.740032 0.000000 7.837171 2.053093 3.734317 6.624887 4.415164 5.732657 4.785409 6.164457 6.479807 4.287224 3.286577 1.102229 2.196578 7.628942 7.281137 7.083200 5.924582 3.710154 5.261360 3.919827 1.810134 0.000000 9.327724 3.446747 4.095657 7.708806 5.523172 6.623286 6.216466 7.510014 7.014211 5.988339 4.196421 2.171727 1.106164 8.649917 7.568378 7.801927 6.228081 5.769647 6.997015 5.319319 2.550755 2.537283 0.000000 7.959525 2.727986 3.978262 6.692297 4.628947 5.817093 5.034613 6.307152 6.492063 4.675577 3.619091 2.184959 1.103948 7.647149 6.956284 7.390828 5.928732 4.692064 5.601354 3.831440 3.105881 2.551579 1.790405 0.000000 8.231009 2.801591 2.815475 6.315672 4.274935 5.184832 5.167997 6.314280 5.465655 5.311075 3.031384 2.180307 1.102644 7.193218 5.900624 6.349304 4.698098 5.346058 6.353110 4.697810 2.509791 3.108372 1.789429 1.796223 0.000000 1.0892585 0.2135637 0.1823180 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 152 152 152 152 152 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 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 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= 5151 NPrTT= 25719 LenC2= 4902 LenP2D= 16691. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 155 RedAO= T EigKep= 9.57D-04 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -565.784297951416 -565.338127191919 0.446170759497 -565.821269239455 -0.483142047535 -566.031739626539 -0.210470387085 -566.046750444935 -0.015010818395 -566.072023239454 -0.025272794519 -566.073495864264 -0.001472624810 -566.073665488511 -0.000169624247 -566.073700593246 -0.000035104735 -566.073703127730 -0.000002534483 -566.073703200193 -0.000000072464 -566.073703227453 -0.000000027259 -566.073703230519 -0.000000003067 -566.073703230776 -0.000000000256 -566.073703230836 -0.000000000060 -566.073703230848 -0.000000000011 -566.073703231 16 5.559985737973e+02 -2.863663130800e+03 9.679606541439e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=75080760. IVT= 92535 IEndB= 92535 NGot= 402653184 MDV= 329470555 LenX= 329470555 LenY= 329446089 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= 12090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 3.70875724e-01 -1.25685575e-01 -1.27933397e-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 25 53 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.011965033 0.007923465 0.000207957 0.008106775 0.016620753 0.004975760 -0.028665278 -0.060680902 -0.010955930 -0.012799057 0.015795705 0.005019752 0.016446078 -0.008289454 -0.003509199 -0.001780140 0.005522592 0.000943651 0.006909992 -0.001329315 -0.002595375 -0.010400770 -0.012536853 -0.001788087 -0.014496682 -0.018888029 -0.002349270 -0.010687126 0.021259797 0.002315698 0.020035291 0.037799579 0.007554283 -0.002669894 0.003963854 0.008230390 -0.003834547 -0.003950065 -0.008770763 0.008630658 -0.008251964 -0.002716247 0.003977380 -0.001225130 -0.004234859 0.004499810 -0.002665778 0.002627254 0.008444682 0.004525848 0.000142144 0.000479467 0.001936710 0.003735157 0.004032773 0.001994555 -0.000879448 0.005896646 -0.001719696 0.000860217 -0.002674737 0.000859792 -0.000495446 -0.006749858 -0.002552596 -0.000680903 -0.006469492 0.000800075 0.001719700 0.001603085 0.005417646 0.000052770 0.000199909 -0.002330588 0.000590793 0.060680902 0.011608996 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -566.084508195152 -566.084549068876 -0.000040873724 -566.084549064431 0.000000004446 -566.084549149892 -0.000000085462 -566.084549196376 -0.000000046484 -566.084549204390 -0.000000008014 -566.084549204673 -0.000000000283 -566.084549204695 -0.000000000022 -566.084549204699 -0.000000000004 -566.084549205 9 5.554178860636e+02 -2.841510598714e+03 9.572539234954e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=75080760. IVT= 92535 IEndB= 92535 NGot= 402653184 MDV= 329470555 LenX= 329470555 LenY= 329446089 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= 12090 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 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 -18.791842 -18.744232 -14.060717 -10.019981 -9.966863 -9.955013 -9.948565 -9.918649 -9.912921 -9.899246 -9.887745 -9.885137 -0.990907 -0.916734 -0.912211 -0.740064 -0.719014 -0.691439 -0.663719 -0.644762 -0.614870 -0.586544 -0.553604 -0.511457 -0.484891 -0.460981 -0.434007 -0.411532 -0.404104 -0.389646 -0.385847 -0.377222 -0.366911 -0.364927 -0.351061 -0.349568 -0.340214 -0.338424 -0.335098 -0.320094 -0.312948 -0.281074 -0.259560 -0.251188 -0.243547 -0.222412 -0.217038 -0.187717 -0.071115 -0.057655 -0.007679 0.020123 0.042176 0.042929 0.061099 0.069176 0.073787 0.098569 0.102436 0.110601 0.122120 0.145388 0.146958 0.155781 0.161573 0.162521 0.170404 0.179089 0.183526 0.188495 0.194507 0.197488 0.204349 0.212535 0.229737 0.243064 0.245307 0.252527 0.262542 0.267157 0.274282 0.281807 0.293545 0.309768 0.325940 0.331979 0.341195 0.351343 0.369410 0.372701 0.381002 0.387508 0.399067 0.415523 0.422906 0.426877 0.450748 0.463346 0.469735 0.509636 0.517157 0.538468 0.549623 0.550262 0.557987 0.606646 0.641574 0.711267 0.727321 0.730940 0.755884 0.756148 0.816488 0.821587 0.843968 0.870469 0.873373 0.897022 0.908323 0.928814 0.957343 0.987560 1.011274 1.041825 1.065917 1.068050 1.088174 1.097022 1.101353 1.112383 1.123168 1.137294 1.171351 1.201199 1.208592 1.250961 1.284727 1.322304 1.372575 1.410936 1.699104 1.772957 13.230407 22.331647 22.489855 22.517081 22.578630 22.619856 22.628829 22.643022 22.693563 22.774934 31.464162 41.532752 41.571820 29.115749 29.117202 22.044659 15.955956 15.957589 15.956422 15.959739 15.955269 15.953151 15.955524 15.956871 15.956004 2.468834 1.914775 2.721826 1.649597 1.421300 1.544595 0.878909 1.384157 1.548185 1.533049 1.548642 1.570701 1.715735 1.321574 1.389108 1.342679 1.438479 1.409045 1.372661 1.686350 1.152148 0.980149 1.323658 1.353640 1.126728 1.296772 1.317086 1.415312 1.233401 1.951767 0.686103 0.600045 2.332930 1.534228 2.429117 1.231524 1.319224 2.045616 1.687784 0.609740 0.381530 0.206703 2.020895 1.864134 1.107487 1.137663 1.114294 1.189890 1.237889 1.444082 1.305261 1.071965 0.948276 1.172049 1.059119 1.199077 1.128792 1.512562 1.103234 1.571970 1.295821 1.620612 1.510311 1.242705 1.344712 1.514779 1.512830 1.309261 1.470143 1.751556 1.518947 1.890753 1.342772 2.250518 1.864227 1.787559 1.602497 1.676668 2.400794 2.063906 2.235830 1.979104 1.588926 1.826005 2.056247 2.259196 2.047867 2.350766 2.574627 1.813618 2.526965 2.514172 2.000221 2.514274 2.409723 2.550505 2.456517 2.608374 1.432809 1.783672 2.841886 2.696261 2.520019 2.891658 2.922063 2.775966 2.981623 2.862250 2.781069 2.789434 2.836667 2.828607 2.563580 2.620861 2.599654 2.678578 2.608201 2.695230 2.705285 2.694630 2.664031 2.767416 2.747323 2.932236 2.735317 2.814157 2.886261 3.607574 5.102981 5.348492 2.847878 57.397690 57.404829 57.391941 57.407665 57.384124 57.395223 57.388710 57.393551 57.376091 80.071967 105.848229 105.840458 5.554178860636D+02 PT2801.300S Sat Dec 2 00:30:10 2017 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 I O O N C C C C C C C C C H H H H H H H H H H H H 0.124059 -0.290246 -0.257494 -0.370458 -0.127840 0.291201 0.456653 -0.440303 -0.819087 -0.833601 0.209547 -0.255180 -0.686927 0.322541 0.233506 0.234920 0.311371 0.238573 0.226281 0.284873 0.229135 0.214938 0.220129 0.226082 0.257326 0.00000 -9.95501 -9.94856 -9.91865 -9.91292 -9.89925 -9.88775 -9.88514 -0.99091 -0.91673 -0.91221 -0.74006 -0.71901 -0.69144 -0.66372 -0.64476 -0.61487 -0.58654 -0.55360 -0.51146 -0.48489 -0.46098 -0.43401 -0.41153 -0.40410 -0.38965 -0.38585 -0.37722 -0.36691 -0.36493 -0.35106 -0.34957 -0.34021 -0.33842 -0.33510 -0.32009 -0.31295 -0.28107 -0.25956 -0.25119 -0.24355 -0.22241 -0.21704 -0.18772 -0.07111 -0.05765 -0.00768 0.02012 0.04218 0.04293 0.06110 0.06918 0.07379 0.09857 0.10244 0.11060 0.12212 0.14539 0.14696 0.15578 0.16157 0.16252 0.17040 0.17909 0.18353 0.18849 0.19451 0.19749 0.20435 0.21253 0.22974 0.24306 0.24531 0.25253 0.26254 0.26716 0.27428 0.28181 0.29354 0.30977 0.32594 0.33198 0.34119 0.35134 0.36941 0.37270 0.38100 0.38751 0.39907 0.41552 0.42291 0.42688 0.45075 0.46335 0.46974 0.50964 0.51716 0.53847 0.54962 0.55026 0.55799 0.60665 0.64157 0.71127 0.72732 0.73094 0.75588 0.75615 0.81649 0.82159 0.84397 0.87047 0.87337 0.89702 0.90832 0.92881 0.95734 0.98756 1.01127 1.04183 1.06592 1.06805 1.08817 1.09702 1.10135 1.11238 1.12317 1.13729 1.17135 1.20120 1.20859 1.25096 1.28473 1.32230 1.37257 1.41094 1.69910 1.77296 13.23041 22.33165 22.48986 22.51708 22.57863 22.61986 22.62883 22.64302 22.69356 22.77493 31.46416 41.53275 41.57182 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 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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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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|25 H 1S|2S 1.03562 0.97156 0.80871 0.95524 1.06972 0.45358 0.66611 0.85536 0.02007 0.02690 0.02796 1.13241 0.85927 0.94920 0.90930 1.01637 1.14794 1.24769 0.22317 0.33341 0.46640 1.13251 0.85919 0.97030 0.86576 1.23937 1.09031 1.05259 0.39731 0.27720 0.40332 1.15918 0.83110 0.83348 0.72583 1.00476 0.98190 1.12786 0.16277 0.10773 0.43167 1.17423 0.81394 0.73847 0.50257 0.88039 0.88744 0.87545 0.04397 -0.08573 0.25029 1.17440 0.81404 0.76039 0.32874 0.80797 0.92412 0.81477 -0.01648 -0.07302 0.19175 1.17436 0.81392 0.74872 0.40942 0.87332 0.90510 0.80839 -0.22210 -0.11284 0.16976 1.17440 0.81415 0.73106 0.69427 0.85764 0.76926 0.91516 0.03021 0.13759 0.30107 1.17414 0.81434 0.72047 0.72348 0.97396 0.85503 0.92146 0.27638 0.14421 0.19252 1.17418 0.81430 0.72452 0.71854 0.93616 0.86760 0.93170 0.20708 0.16327 0.23314 1.17461 0.81369 0.79794 0.27332 0.90446 0.80333 0.74027 0.06360 0.07632 0.16922 1.17444 0.81420 0.75055 0.59910 0.66226 0.98627 0.92418 0.04504 0.17859 0.12101 1.17423 0.81439 0.72804 0.67329 0.90681 0.93680 0.87301 0.18975 0.23535 0.13648 0.49104 0.18152 0.50694 0.26520 0.50630 0.25987 0.49925 0.18991 0.50705 0.25132 0.50913 0.27678 0.50710 0.25229 0.51022 0.25644 0.51651 0.26558 0.50746 0.27846 0.50889 0.26771 0.50830 0.23902 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 I O O N C C C C C C C C C H H H H H H H H H H H H 0.109166 -0.285156 -0.287869 -0.366278 -0.081022 0.273323 0.431951 -0.424805 -0.796004 -0.770482 0.183244 -0.255634 -0.668158 0.327433 0.227862 0.233824 0.310837 0.241636 0.214094 0.240613 0.233341 0.217909 0.214084 0.223405 0.252684 0.00000 3.83493501e-01 -8.97825516e-02 -1.49987595e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9747 -0.2282 -0.3812 1.0712 -78.8130 -89.1834 -93.0439 -10.7779 -3.0269 2.2462 8.2004 -2.1700 -6.0304 -10.7779 -3.0269 2.2462 -162.3708 -96.8868 -25.6554 -30.3772 -25.2105 -9.1182 -62.3906 -35.1860 -10.4487 1.8870 -3735.6866 -1397.6463 -228.4710 -351.5393 -19.0083 -353.6182 -63.5278 25.6449 -66.2479 -863.5272 -734.1125 -272.6935 -8.0264 10.3930 -127.1866 0 -566.0845492 7.028E-9 2.669E-5 6.0968072,-1.6133159,-4.4834913,-8.0130734,-2.2504282,1.6699648 C01 [X(C9H12I1N1O2)] 0.3834935 -0.0897826 -0.1499876 @ 0.000001443 0.000000758 -0.000001748 -0.000052542 0.000062146 -0.000013585 -0.000016565 -0.000027250 0.000014181 -0.000048127 0.000037146 -0.000041935 0.000058538 0.000054981 0.000000783 0.000012426 -0.000013907 0.000020160 -0.000071584 -0.000019241 0.000021999 0.000058791 -0.000062461 -0.000008312 -0.000021470 0.000008604 -0.000027467 -0.000005240 0.000023480 -0.000051468 -0.000012814 -0.000033142 0.000001912 0.000098876 0.000010503 0.000009201 -0.000022657 -0.000008525 -0.000001373 0.000015184 -0.000008991 -0.000007662 0.000014893 -0.000001617 0.000005559 -0.000008465 -0.000009798 0.000015108 0.000000483 -0.000000884 0.000010047 -0.000004252 0.000003391 0.000017541 0.000016228 -0.000010446 0.000007857 0.000000481 -0.000012416 0.000009356 -0.000003474 -0.000005300 0.000007110 -0.000009172 -0.000009842 0.000010910 -0.000007017 0.000013885 0.000002101 0.000011354 0.000008600 -0.000001148 -0.000005317 0.000000324 0.000000874 281.0062699999999 AuxInfo=1/0/N:13,10,9,12,7,6,5,8,11,1,4,3,2/CRV:5.3,6.3,7.3,8.3,9.3,12.1/rA:25IOO1NC3C3C3C3CCC3CCHHHHHHHHHHHH/rB:;;;;s4s5;s5;s1s4s7;s6;s7;s2s3s5;s2;s12;s4;s9;s9;s9;s10;s10;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000224708 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H12INO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 281.0062699999999 0 1 AuxInfo=1/0/N:13,10,9,12,7,6,5,8,11,1,4,3,2/CRV:5.3,6.3,7.3,8.3,9.3,12.1/rA:25IOO1NC3C3C3C3CCC3CCHHHHHHHHHHHH/rB:;;;;s4s5;s5;s1s4s7;s6;s7;s2s3s5;s2;s12;s4;s9;s9;s9;s10;s10;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29686.inp" -scrdir="/scratch/" chk=000224708-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 000224708 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 127 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 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 1.0078250 5 0 0 2 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| 0.000139 0.000046 0.139205 0.034292 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.127801e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 762.7542211689 155 355 155 48 48 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 0 281.0062699999999 AuxInfo=1/0/N:13,10,9,12,7,6,5,8,11,1,4,3,2/CRV:5.3,6.3,7.3,8.3,9.3,12.1/rA:25IOO1NC3C3C3C3CCC3CCHHHHHHHHHHHH/rB:;;;;s4s5;s5;s1s4s7;s6;s7;s2s3s5;s2;s12;s4;s9;s9;s9;s10;s10;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.093784 0.000000 6.801479 2.332022 0.000000 3.074123 4.609993 4.318112 0.000000 4.368932 2.387308 2.436576 2.248535 0.000000 4.299569 3.726932 2.986326 1.386683 1.418131 0.000000 3.201553 2.916146 3.801465 2.283824 1.464175 2.342272 0.000000 2.117214 4.252346 4.693061 1.404488 2.272671 2.286867 1.394069 0.000000 5.591953 4.605103 3.055183 2.519558 2.668460 1.502081 3.825466 3.713743 0.000000 3.678879 2.883247 4.573506 3.742230 2.671802 3.807676 1.504038 2.586647 5.255906 0.000000 5.766023 1.405891 1.263684 3.658012 1.468416 2.535196 2.640712 3.709392 3.223095 3.310359 0.000000 7.580837 1.493476 2.734973 6.008885 3.760547 4.985014 4.409519 5.739931 5.592384 4.237079 2.458046 0.000000 8.251793 2.493514 3.290908 6.641593 4.477184 5.598441 5.153435 6.429022 6.088226 4.999402 3.219356 1.531881 0.000000 3.212690 5.611913 5.124524 1.018960 3.233659 2.140418 3.260608 2.156835 2.789134 4.672625 4.595233 6.988385 7.586983 0.000000 5.808448 5.368224 3.826381 2.833942 3.398138 2.168453 4.415473 4.113058 1.106855 5.863999 4.015383 6.346903 6.633143 2.838466 0.000000 5.857857 5.290837 3.724482 2.884396 3.357430 2.168415 4.399174 4.137694 1.107188 5.834898 3.936593 6.257990 6.918302 2.931337 1.789068 0.000000 6.422086 4.219542 2.262415 3.407443 2.811576 2.131606 4.193779 4.412460 1.099814 5.481726 2.820677 4.961824 5.387894 3.832106 1.793139 1.787009 0.000000 4.429894 2.663870 4.542806 4.348382 3.007781 4.240183 2.162865 3.311355 5.602360 1.103835 3.327024 3.859427 4.883376 5.296444 6.362843 6.069512 5.711931 0.000000 3.101097 3.981540 5.630502 4.076453 3.551383 4.475456 2.157560 2.721988 5.971522 1.104061 4.372988 5.301678 6.023549 4.876009 6.502963 6.487769 6.339245 1.794009 0.000000 4.421302 2.672979 4.558667 4.346919 3.013630 4.243159 2.163037 3.307332 5.608040 1.103941 3.338100 3.861962 4.338881 5.292989 6.125391 6.339068 5.699817 1.767158 1.793994 0.000000 8.071508 2.122635 2.415667 6.196026 3.997029 5.041037 4.885472 6.127947 5.402251 4.943439 2.581399 1.104150 2.187448 7.124595 6.227411 5.945179 4.646028 4.491785 6.027079 4.740031 0.000000 7.837171 2.053093 3.734317 6.624887 4.415164 5.732658 4.785408 6.164456 6.479807 4.287223 3.286576 1.102228 2.196578 7.628942 7.281137 7.083200 5.924582 3.710154 5.261360 3.919827 1.810134 0.000000 9.327724 3.446748 4.095657 7.708806 5.523173 6.623286 6.216466 7.510014 7.014212 5.988339 4.196421 2.171728 1.106164 8.649917 7.568378 7.801928 6.228081 5.769647 6.997015 5.319319 2.550756 2.537283 0.000000 7.959525 2.727987 3.978262 6.692297 4.628947 5.817094 5.034613 6.307152 6.492064 4.675576 3.619091 2.184960 1.103949 7.647149 6.956284 7.390829 5.928732 4.692064 5.601354 3.831440 3.105881 2.551578 1.790405 0.000000 8.231009 2.801592 2.815475 6.315672 4.274935 5.184833 5.167997 6.314280 5.465656 5.311075 3.031384 2.180308 1.102644 7.193218 5.900624 6.349305 4.698098 5.346058 6.353110 4.697810 2.509791 3.108372 1.789430 1.796223 0.000000 C9H12INO2 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 0 281.0062699999999 AuxInfo=1/0/N:13,10,9,12,7,6,5,8,11,1,4,3,2/CRV:5.3,6.3,7.3,8.3,9.3,12.1/rA:25IOO1NC3C3C3C3CCC3CCHHHHHHHHHHHH/rB:;;;;s4s5;s5;s1s4s7;s6;s7;s2s3s5;s2;s12;s4;s9;s9;s9;s10;s10;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.0892583 0.2135637 0.1823180 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= 5151 NPrTT= 25719 LenC2= 4902 LenP2D= 16691. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 155 RedAO= T EigKep= 9.57D-04 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -565.803097631750 -565.233735951385 0.569361680365 -565.776747128495 -0.543011177110 -566.072230846477 -0.295483717983 -566.078186565666 -0.005955719189 -566.083888399191 -0.005701833524 -566.084429955962 -0.000541556771 -566.084472981383 -0.000043025420 -566.084484290496 -0.000011309114 -566.084486660933 -0.000002370437 -566.084488016011 -0.000001355077 -566.084488555234 -0.000000539223 -566.084488585113 -0.000000029878 -566.084488590955 -0.000000005843 -566.084488591241 -0.000000000285 -566.084488591266 -0.000000000025 -566.084488591272 -0.000000000006 -566.084488591 17 5.554178079379e+02 -2.841510316314e+03 9.572537986158e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=75081016. IVT= 92791 IEndB= 92791 NGot= 402653184 MDV= 329470299 LenX= 329470299 LenY= 329445833 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= 12090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 402652775 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=74995800. 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= 12090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 6.58D-15 1.28D-09 XBig12= 3.23D+02 9.58D+00. AX will form 78 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.58D-15 1.28D-09 XBig12= 9.90D+01 2.89D+00. 75 vectors produced by pass 2 Test12= 6.58D-15 1.28D-09 XBig12= 2.60D-01 8.98D-02. 75 vectors produced by pass 3 Test12= 6.58D-15 1.28D-09 XBig12= 1.85D-04 1.74D-03. 48 vectors produced by pass 4 Test12= 6.58D-15 1.28D-09 XBig12= 1.83D-08 1.35D-05. 6 vectors produced by pass 5 Test12= 6.58D-15 1.28D-09 XBig12= 1.83D-12 1.18D-07. 2 vectors produced by pass 6 Test12= 6.58D-15 1.28D-09 XBig12= 5.15D-16 2.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.13D-14 Solved reduced A of dimension 359 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.598 -1.882 138.018 3.228 2.937 69.741 328.495 -12.900 250.113 11.121 8.626 107.003 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1036.800S Sat Dec 2 00:37:42 2017 -18.79185 -18.74423 -14.06071 -10.01998 -9.96686 -9.95501 -9.94857 -9.91865 -9.91292 -9.89926 -9.88775 -9.88513 -0.99091 -0.91673 -0.91221 -0.74007 -0.71902 -0.69144 -0.66372 -0.64476 -0.61487 -0.58655 -0.55361 -0.51146 -0.48489 -0.46098 -0.43401 -0.41154 -0.40411 -0.38965 -0.38585 -0.37722 -0.36691 -0.36493 -0.35106 -0.34957 -0.34021 -0.33843 -0.33510 -0.32010 -0.31295 -0.28108 -0.25956 -0.25116 -0.24355 -0.22241 -0.21704 -0.18772 -0.07112 -0.05765 -0.00769 0.02010 0.04215 0.04287 0.06110 0.06917 0.07377 0.09856 0.10243 0.11059 0.12212 0.14538 0.14695 0.15577 0.16157 0.16251 0.17039 0.17908 0.18350 0.18850 0.19451 0.19748 0.20434 0.21254 0.22973 0.24302 0.24532 0.25253 0.26255 0.26714 0.27428 0.28180 0.29351 0.30978 0.32598 0.33198 0.34121 0.35133 0.36943 0.37270 0.38101 0.38751 0.39909 0.41553 0.42292 0.42689 0.45073 0.46333 0.46976 0.50963 0.51714 0.53851 0.54960 0.55026 0.55798 0.60665 0.64159 0.71127 0.72730 0.73092 0.75583 0.75613 0.81649 0.82160 0.84395 0.87047 0.87336 0.89701 0.90832 0.92881 0.95732 0.98756 1.01127 1.04185 1.06589 1.06806 1.08817 1.09703 1.10134 1.11238 1.12316 1.13730 1.17133 1.20120 1.20860 1.25098 1.28476 1.32229 1.37257 1.41091 1.69911 1.77294 13.23039 22.33164 22.48986 22.51708 22.57862 22.61986 22.62883 22.64302 22.69356 22.77493 31.46416 41.53274 41.57181 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 I O O N C C C C C C C C C H H H H H H H H H H H H 0.109112 -0.285131 -0.287853 -0.366312 -0.081151 0.273440 0.431951 -0.424699 -0.796116 -0.770451 0.183210 -0.255649 -0.668164 0.327421 0.227895 0.233858 0.310854 0.241650 0.214083 0.240621 0.233338 0.217908 0.214097 0.223399 0.252688 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 I O O N C C C C C C C C C 0.109112 -0.285131 -0.287853 -0.038891 -0.081151 0.273440 0.431951 -0.424699 -0.023508 -0.074098 0.183210 0.195597 0.022020 0.00000 3.47261591e-01 2.08225561e-01 1.16879343e-01 2.00598360e+02 -1.88170906e+00 1.38017831e+02 3.22764778e+00 2.93658067e+00 6.97407439e+01 -10.7848 -4.0170 0.0005 0.0007 0.0008 5.4498 12.9297 39.5261 46.8393 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 12.5832 39.3768 46.8123 79.7424 102.3500 106.0632 138.6313 147.2497 179.9393 208.5248 230.0099 254.8070 274.6788 305.2449 306.7017 345.4148 410.8616 456.2921 535.5242 588.0918 599.0515 616.2200 632.3934 726.4567 744.5297 763.8603 815.7742 831.1397 981.4069 998.5147 1021.8515 1041.8208 1043.6262 1047.6418 1054.6436 1096.3490 1154.0946 1185.3320 1240.3994 1281.2388 1319.6391 1355.1810 1375.7054 1390.4837 1397.5967 1409.1606 1420.6913 1455.4015 1458.7182 1461.8206 1462.9435 1468.3183 1485.5822 1489.4583 1521.2870 1577.3007 1605.8063 2972.3231 2990.0902 2991.0781 3027.1553 3044.9637 3076.0957 3084.7513 3088.9861 3091.1362 3116.4726 3117.6981 3592.8219 1.0810 3.4790 3.5345 6.4643 4.2551 3.8494 1.1931 2.2522 2.4671 3.0488 1.8437 4.3757 3.6612 4.2831 3.1575 4.1163 4.5186 3.9042 3.6133 1.3656 4.4409 3.3863 5.3708 3.4383 8.2610 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