Gaussian 09 GINC-KIMIK2077 CBGUSER 000254374 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 209.0523609999999 0 1 AuxInfo=1/0/N:13,14,11,12,9,10,8,7,5,6,4,2,3,1/E:(1,2)(3,4)(9,10)(12,13)/CRV:9.1,10.1,11.1,14.4/rA:30P4OOO1O1O1NCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s1;s8;s7s9;s2;s3;s11;s12;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9050.inp" -scrdir="/scratch/" chk=000254374.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 000254374 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 16 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 2 3 5 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 2 3 4 8 11 12 7 7 10 9 15 16 10 17 18 19 20 13 21 22 14 23 24 25 26 27 28 29 30 1.6492 1.6615 1.4748 1.8746 1.4566 1.4538 1.2162 1.2167 1.5144 1.519 1.1102 1.1067 1.5369 1.1172 1.1149 1.114 1.1134 1.5178 1.1075 1.1075 1.5176 1.1093 1.1087 1.0951 1.0974 1.1014 1.0974 1.1 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 2 2 2 3 3 4 1 1 5 5 6 1 1 1 9 9 15 8 8 8 10 10 17 7 7 7 9 9 19 2 2 2 13 13 21 3 3 3 14 14 23 11 11 11 25 25 26 12 12 12 28 28 29 1 1 1 1 1 1 2 3 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 3 4 8 4 8 8 11 12 6 10 10 9 15 16 15 16 16 10 17 18 17 18 18 9 19 20 19 20 20 13 21 22 21 22 22 14 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 104.2965 111.8738 106.2833 116.5055 98.1942 117.9679 117.6749 116.0379 125.7206 116.6096 117.6617 108.7964 108.5519 110.0965 111.5243 112.3554 105.4283 110.0275 111.531 111.458 109.076 108.9291 105.69 111.1029 109.0132 107.9833 111.1166 110.8535 106.6126 103.9058 106.813 111.4247 111.8872 111.9426 110.5799 111.0245 100.8928 110.3025 112.0417 112.4641 109.5326 111.8018 111.6003 110.5241 108.4794 108.0241 106.1837 110.947 112.6867 111.5221 106.6955 107.5326 107.1709 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 3 4 8 2 4 8 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 5 5 5 6 6 6 1 1 1 15 15 15 16 16 16 8 8 8 17 17 17 18 18 18 2 2 2 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 2 2 2 3 3 3 8 8 8 8 8 8 8 8 8 11 11 11 12 12 12 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 12 12 12 9 15 16 9 15 16 9 15 16 13 21 22 14 23 24 9 19 20 9 19 20 10 17 18 10 17 18 10 17 18 7 19 20 7 19 20 7 19 20 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 -40.3452 -167.1136 62.8145 -94.2542 29.5745 156.5361 53.4652 175.0011 -70.0635 161.0415 -77.4226 37.5128 -73.0161 48.5198 163.4552 152.7896 -88.7862 32.08 79.8314 -161.2616 -45.5255 132.2587 9.4774 -105.9762 -48.7144 -171.4957 73.0507 177.2694 -61.5481 56.3207 57.5654 178.7479 -63.3833 -60.5609 60.6216 178.4905 168.3549 -70.0853 48.2792 45.7137 167.2735 -74.362 -69.1904 52.3694 170.7339 169.7419 -68.5533 49.3714 54.8699 176.5748 -65.5005 -69.8977 51.8072 169.7319 165.8415 -74.5917 45.9934 53.8772 173.444 -65.971 -70.0218 49.5449 170.13 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 180 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 30 30 30 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= 7260 NPrTT= 35852 LenC2= 6526 LenP2D= 20871. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 3.54D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00152 0.00223 0.00262 0.00276 0.00404 0.00508 0.00542 0.00981 0.01623 0.02597 0.03706 0.03838 0.04087 0.04819 0.04913 0.04954 0.05320 0.05541 0.05618 0.05694 0.05734 0.05750 0.05802 0.06031 0.06301 0.07132 0.07919 0.08190 0.09413 0.09546 0.10989 0.11835 0.11854 0.12008 0.12720 0.13110 0.13393 0.13966 0.15872 0.15932 0.15989 0.16003 0.16045 0.16116 0.19067 0.19577 0.21081 0.21524 0.21830 0.21982 0.22127 0.22405 0.22764 0.24868 0.25192 0.25572 0.29191 0.30525 0.30607 0.30794 0.31380 0.31862 0.32080 0.32173 0.32245 0.32575 0.32723 0.32859 0.32875 0.32947 0.33259 0.33557 0.33771 0.33968 0.34027 0.34075 0.34235 0.36362 0.37701 0.37760 0.41658 0.63271 0.93607 0.96976 RFO step: Lambda=-4.27862998D-08. 1 2 3 0.00160115 0.00000250 0.00000000 0.00000193 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 3.29643 3.29303 3.00294 3.53694 2.81661 2.82550 2.42889 2.43016 2.89491 2.91561 2.08728 2.08719 2.90573 2.08616 2.08976 2.08042 2.08984 2.88449 2.09747 2.09136 2.89420 2.08318 2.09066 2.08996 2.08433 2.08428 2.09030 2.08660 2.08661 1.85132 1.93588 1.85028 2.02259 1.73984 2.04266 2.10206 2.05640 2.18426 2.04797 2.05071 1.94578 1.84277 1.87336 1.95276 1.95708 1.88639 1.91581 1.93359 1.91885 1.90806 1.91632 1.87071 1.94880 1.84440 1.83684 1.97555 1.94259 1.90810 1.85404 1.90720 1.91038 1.93806 1.95338 1.89994 1.95396 1.80086 1.89651 1.95449 1.94123 1.91117 1.92251 1.92815 1.92968 1.89727 1.89519 1.89019 1.91423 1.93734 1.93731 1.88512 1.88808 1.90034 -0.75125 -2.96120 1.08759 -1.66495 0.49157 2.70009 1.04827 -3.11065 -1.10132 2.96724 -1.19168 0.81765 -1.12110 1.00316 3.01249 2.95369 -1.23745 0.84166 1.38941 -2.78902 -0.76151 2.38501 0.23003 -1.78830 -0.77870 -2.93367 1.33119 3.06060 -1.11367 0.95083 1.00138 3.11030 -1.10838 -1.12150 0.98742 3.05192 3.03300 -1.17141 0.98593 0.90874 2.98751 -1.13834 -1.13889 0.93988 3.09722 3.11853 -1.06832 1.02381 1.04669 -3.14016 -1.04803 -1.08051 1.01582 3.10795 3.07163 -1.12983 0.98625 1.05869 3.14042 -1.02669 -1.08611 0.99562 3.11169 -0.00003 0.00003 0.00005 0.00001 0.00001 -0.00001 -0.00004 -0.00003 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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 -0.00026 0.00000 0.00024 0.00001 -0.00018 -0.00021 -0.00003 -0.00001 -0.00008 -0.00003 0.00000 0.00002 0.00002 0.00001 0.00000 0.00002 0.00001 0.00005 0.00002 0.00002 0.00004 0.00003 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00003 -0.00013 0.00022 0.00006 -0.00032 0.00019 -0.00010 0.00006 -0.00001 -0.00001 0.00003 0.00019 -0.00013 -0.00014 0.00010 0.00004 -0.00009 0.00000 0.00005 0.00010 -0.00002 -0.00005 -0.00008 0.00005 0.00003 0.00005 -0.00007 0.00001 -0.00007 0.00007 0.00002 0.00011 -0.00003 -0.00019 0.00003 0.00005 0.00009 0.00004 -0.00011 -0.00004 -0.00002 0.00005 -0.00005 0.00002 0.00003 -0.00002 -0.00002 0.00004 0.00007 -0.00009 0.00002 -0.00001 -0.00002 -0.00139 -0.00137 -0.00167 -0.00013 -0.00028 -0.00024 0.00041 0.00056 0.00033 0.00032 0.00047 0.00025 0.00027 0.00042 0.00020 -0.00028 -0.00027 -0.00015 -0.00008 -0.00012 -0.00009 0.00044 0.00048 0.00052 0.00055 0.00058 0.00062 -0.00046 -0.00046 -0.00047 -0.00049 -0.00049 -0.00049 -0.00048 -0.00047 -0.00048 0.00047 0.00050 0.00037 0.00043 0.00046 0.00033 0.00056 0.00059 0.00046 0.00063 0.00067 0.00062 0.00058 0.00062 0.00057 0.00070 0.00074 0.00068 -0.00049 -0.00040 -0.00044 -0.00057 -0.00048 -0.00052 -0.00043 -0.00034 -0.00038 -0.00004 0.00004 -0.00004 0.00005 0.00007 0.00000 -0.00002 -0.00002 -0.00005 -0.00009 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00005 0.00001 0.00004 -0.00002 -0.00003 0.00004 0.00011 0.00009 0.00004 0.00000 -0.00004 -0.00004 0.00006 0.00004 -0.00005 0.00000 -0.00001 0.00002 -0.00003 -0.00005 0.00004 0.00004 -0.00001 -0.00002 0.00003 -0.00003 0.00003 0.00001 -0.00002 0.00007 -0.00010 -0.00001 -0.00006 0.00003 0.00006 -0.00005 0.00002 0.00003 0.00002 -0.00001 -0.00001 -0.00007 -0.00003 0.00007 -0.00002 0.00004 0.00001 -0.00004 -0.00004 0.00003 0.00001 0.00005 -0.00001 -0.00124 -0.00118 -0.00127 0.00028 0.00024 0.00026 -0.00025 -0.00029 -0.00026 -0.00030 -0.00034 -0.00031 -0.00033 -0.00037 -0.00033 -0.00055 -0.00064 -0.00063 0.00004 0.00005 0.00006 0.00053 0.00049 0.00051 0.00040 0.00036 0.00039 -0.00011 -0.00007 -0.00014 -0.00013 -0.00009 -0.00015 -0.00008 -0.00004 -0.00011 -0.00049 -0.00044 -0.00044 -0.00048 -0.00044 -0.00044 -0.00051 -0.00046 -0.00047 0.00001 -0.00009 -0.00004 0.00012 0.00002 0.00007 0.00006 -0.00003 0.00001 0.00004 0.00001 -0.00001 0.00004 0.00001 -0.00001 0.00004 0.00001 -0.00001 -0.00030 0.00003 0.00019 0.00006 -0.00012 -0.00021 -0.00005 -0.00002 -0.00013 -0.00012 0.00000 0.00001 0.00003 0.00002 0.00001 0.00001 0.00001 0.00004 -0.00001 0.00004 0.00003 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00008 -0.00012 0.00026 0.00004 -0.00034 0.00022 0.00001 0.00015 0.00003 -0.00002 -0.00002 0.00016 -0.00007 -0.00010 0.00005 0.00004 -0.00010 0.00002 0.00001 0.00005 0.00002 -0.00001 -0.00009 0.00003 0.00007 0.00002 -0.00004 0.00002 -0.00009 0.00013 -0.00008 0.00010 -0.00009 -0.00016 0.00009 0.00000 0.00011 0.00007 -0.00009 -0.00005 -0.00004 -0.00002 -0.00008 0.00009 0.00000 0.00002 -0.00001 0.00000 0.00003 -0.00006 0.00004 0.00003 -0.00003 -0.00263 -0.00255 -0.00294 0.00015 -0.00003 0.00002 0.00016 0.00027 0.00008 0.00002 0.00013 -0.00006 -0.00005 0.00005 -0.00014 -0.00083 -0.00090 -0.00077 -0.00004 -0.00007 -0.00003 0.00098 0.00097 0.00103 0.00095 0.00094 0.00100 -0.00057 -0.00052 -0.00060 -0.00062 -0.00057 -0.00065 -0.00056 -0.00051 -0.00059 -0.00002 0.00006 -0.00007 -0.00006 0.00002 -0.00012 0.00004 0.00013 -0.00001 0.00064 0.00058 0.00057 0.00070 0.00064 0.00064 0.00076 0.00070 0.00069 -0.00045 -0.00038 -0.00045 -0.00053 -0.00047 -0.00053 -0.00039 -0.00032 -0.00039 3.29613 3.29307 3.00313 3.53700 2.81650 2.82530 2.42884 2.43013 2.89478 2.91549 2.08728 2.08720 2.90577 2.08618 2.08977 2.08043 2.08985 2.88453 2.09746 2.09140 2.89424 2.08320 2.09066 2.08995 2.08433 2.08428 2.09029 2.08659 2.08661 1.85124 1.93576 1.85054 2.02263 1.73950 2.04288 2.10207 2.05654 2.18429 2.04796 2.05070 1.94594 1.84270 1.87326 1.95281 1.95712 1.88629 1.91582 1.93360 1.91890 1.90808 1.91631 1.87062 1.94883 1.84447 1.83686 1.97551 1.94261 1.90801 1.85418 1.90713 1.91049 1.93797 1.95322 1.90004 1.95396 1.80097 1.89658 1.95441 1.94118 1.91114 1.92248 1.92807 1.92977 1.89728 1.89521 1.89018 1.91423 1.93737 1.93725 1.88516 1.88811 1.90030 -0.75388 -2.96375 1.08465 -1.66480 0.49154 2.70011 1.04843 -3.11039 -1.10124 2.96726 -1.19155 0.81759 -1.12115 1.00321 3.01236 2.95286 -1.23836 0.84089 1.38937 -2.78909 -0.76153 2.38598 0.23099 -1.78727 -0.77775 -2.93273 1.33219 3.06002 -1.11420 0.95023 1.00076 3.10973 -1.10903 -1.12206 0.98690 3.05133 3.03299 -1.17135 0.98585 0.90868 2.98753 -1.13845 -1.13884 0.94000 3.09721 3.11917 -1.06774 1.02438 1.04739 -3.13952 -1.04740 -1.07975 1.01652 3.10864 3.07118 -1.13021 0.98580 1.05816 3.13996 -1.02722 -1.08650 0.99530 3.11131 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000010 0.008852 0.001601 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.374129e-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 R26 R27 R28 R29 1 1 1 1 2 3 5 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 2 3 4 8 11 12 7 7 10 9 15 16 10 17 18 19 20 13 21 22 14 23 24 25 26 27 28 29 30 1.7444 1.7426 1.5891 1.8717 1.4905 1.4952 1.2853 1.286 1.5319 1.5429 1.1045 1.1045 1.5376 1.1039 1.1059 1.1009 1.1059 1.5264 1.1099 1.1067 1.5315 1.1024 1.1063 1.106 1.103 1.103 1.1061 1.1042 1.1042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 2 2 2 3 3 4 1 1 5 5 6 1 1 1 9 9 15 8 8 8 10 10 17 7 7 7 9 9 19 2 2 2 13 13 21 3 3 3 14 14 23 11 11 11 25 25 26 12 12 12 28 28 29 1 1 1 1 1 1 2 3 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 3 4 8 4 8 8 11 12 6 10 10 9 15 16 15 16 16 10 17 18 17 18 18 9 19 20 19 20 20 13 21 22 21 22 22 14 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 106.0729 110.9176 106.0134 115.8858 99.6854 117.0357 120.439 117.8228 125.149 117.3403 117.4972 111.4852 105.5831 107.3358 111.8849 112.1324 108.0822 109.7677 110.7863 109.9421 109.3237 109.7971 107.1839 111.6581 105.6764 105.2433 113.1906 111.3024 109.326 106.2288 109.2747 109.4569 111.0426 111.9207 108.8587 111.9534 103.1817 108.6618 111.9842 111.2245 109.502 110.1515 110.4746 110.5627 108.7057 108.5866 108.2998 109.6771 111.0015 110.9998 108.0095 108.1788 108.8812 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 3 4 8 2 4 8 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 5 5 5 6 6 6 1 1 1 15 15 15 16 16 16 8 8 8 17 17 17 18 18 18 2 2 2 21 21 21 22 22 22 3 3 3 23 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 2 2 2 3 3 3 8 8 8 8 8 8 8 8 8 11 11 11 12 12 12 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 11 11 11 12 12 12 9 15 16 9 15 16 9 15 16 13 21 22 14 23 24 9 19 20 9 19 20 10 17 18 10 17 18 10 17 18 7 19 20 7 19 20 7 19 20 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 -43.0433 -169.6643 62.3143 -95.3946 28.1649 154.7036 60.0615 -178.2273 -63.101 170.0106 -68.2783 46.848 -64.2343 57.4769 172.6032 169.2341 -70.9008 48.2238 79.6073 -159.7991 -43.6311 136.6508 13.1796 -102.4619 -44.616 -168.0871 76.2713 175.3592 -63.8086 54.4786 57.3751 178.2072 -63.5056 -64.2573 56.5748 174.862 173.7784 -67.1171 56.4895 52.067 171.1716 -65.2218 -65.2535 53.8511 177.4576 178.6788 -61.2103 58.6599 59.971 -179.9182 -60.048 -61.9089 58.202 178.0722 175.9912 -64.7343 56.5078 60.6586 179.933 -58.8249 -62.2296 57.0448 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.0523609999999 AuxInfo=1/0/N:13,14,11,12,9,10,8,7,5,6,4,2,3,1/E:(1,2)(3,4)(9,10)(12,13)/CRV:9.1,10.1,11.1,14.4/rA:30P4OOO1O1O1NCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s1;s8;s7s9;s2;s3;s11;s12;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.649237 0.000000 1.661522 2.614189 0.000000 1.474796 2.589858 2.668864 0.000000 6.233976 6.454036 7.413506 6.665098 0.000000 5.408416 5.113084 6.582706 6.108574 2.164995 0.000000 5.276301 5.358528 6.432089 5.873178 1.216179 1.216681 0.000000 1.874612 2.822744 2.676321 2.877903 4.758751 4.216125 3.841192 0.000000 2.767039 3.138866 4.001247 3.465175 3.487151 2.847579 2.516240 1.518997 0.000000 4.168052 4.593479 5.160525 4.863128 2.328601 2.341902 1.514396 2.503689 1.536904 0.000000 2.659517 1.456571 2.928541 3.904584 6.813116 5.225068 5.627263 3.303208 3.699264 4.898074 0.000000 2.644813 3.449335 1.453843 3.032904 8.731581 7.921956 7.779623 4.023035 5.293550 6.523540 3.871350 0.000000 3.850398 2.342625 4.088570 4.825609 7.908342 6.116210 6.718192 4.763163 4.980055 6.203668 1.517788 4.660163 0.000000 3.305897 3.397200 2.449504 3.686824 9.467132 8.363674 8.428707 4.921962 5.981040 7.332660 3.655123 1.517642 3.936996 0.000000 2.463955 3.764473 3.022093 3.084105 4.910627 4.841500 4.209490 1.110213 2.185726 2.750929 4.332166 4.216329 5.793098 5.366166 0.000000 2.482895 3.138169 2.698471 3.748930 5.103065 4.389319 4.117454 1.106734 2.193409 2.786113 3.112201 4.144095 4.627501 4.996668 1.763855 0.000000 2.981311 2.723269 4.220134 3.825343 3.787132 2.465706 2.648932 2.191121 1.117168 2.175415 3.087995 5.499945 4.200682 5.918711 3.122681 2.570262 0.000000 2.930684 3.394416 4.409874 3.127622 3.565907 3.236688 2.832280 2.188444 1.114865 2.171790 4.298178 5.523004 5.437480 6.198953 2.575147 3.124045 1.778941 0.000000 4.540958 5.277311 5.485674 5.016169 2.428755 3.237267 2.152609 2.854891 2.199275 1.114032 5.731763 6.772371 7.092819 7.749941 2.652385 3.274240 3.104964 2.478593 0.000000 4.465069 4.846393 5.142470 5.405552 2.951531 2.736464 2.138731 2.676260 2.195449 1.113389 4.841303 6.571000 6.195346 7.390804 2.953092 2.495028 2.624412 3.102759 1.786038 0.000000 3.107711 2.069126 3.571368 4.405005 5.990410 4.293201 4.780259 3.123283 3.210636 4.189417 1.107475 4.730808 2.187100 4.704975 4.214076 2.811376 2.444293 3.973730 5.137187 4.049394 0.000000 2.747024 2.127610 2.356326 4.096285 7.342812 5.912257 6.176768 3.356378 4.145476 5.241940 1.107520 3.279662 2.187824 3.179977 4.243783 2.936799 3.760122 4.835883 5.977347 5.025391 1.820824 0.000000 3.495878 4.359673 1.988427 3.989632 9.287633 8.554799 8.353604 4.531888 5.936306 7.010810 4.539060 1.109339 5.372103 2.190320 4.586471 4.457578 6.208366 6.275929 7.201590 6.917996 5.329370 3.736437 0.000000 2.780099 3.841765 2.112247 2.607436 8.780115 8.165092 7.922956 4.222330 5.418133 6.669062 4.587631 1.108746 5.378880 2.195102 4.229678 4.589653 5.758380 5.438865 6.779184 6.867944 5.404239 4.171418 1.811744 0.000000 4.759567 3.321967 4.819522 5.846579 8.338000 6.429872 7.128741 5.437320 5.631128 6.690872 2.176557 5.429967 1.095057 4.682561 6.484861 5.113460 4.784708 6.215126 7.646055 6.535966 2.520012 2.615140 5.999943 6.254562 0.000000 4.007635 2.673267 4.024464 4.807489 8.773619 7.078697 7.601991 5.251575 5.657767 6.978311 2.175837 4.244667 1.097391 3.229638 6.189843 5.176473 5.002764 6.018217 7.783187 7.003997 3.104977 2.501070 4.964047 4.957683 1.779104 0.000000 4.142947 2.498845 4.749279 4.906257 7.682370 5.830994 6.530649 5.053550 4.970613 6.221636 2.165400 5.324584 1.101401 4.608136 6.106511 5.097046 4.085448 5.268268 7.134146 6.367556 2.570679 3.094642 6.158059 5.884155 1.777247 1.758154 0.000000 4.326746 4.463710 3.391424 4.517183 10.529939 9.457456 9.507679 5.946996 7.042958 8.388730 4.701531 2.167589 4.820600 1.097431 6.301729 6.018170 7.008258 7.216998 8.758934 8.442709 5.766054 4.187092 2.505361 2.613145 5.494145 3.974647 5.480905 0.000000 3.139605 2.959362 2.865035 3.282586 9.213533 8.051855 8.184431 4.934828 5.765879 7.219701 3.503610 2.191088 3.587910 1.099964 5.469118 5.184748 5.615903 5.839259 7.675678 7.416913 4.570039 3.370019 3.117979 2.515188 4.483752 2.843967 4.027438 1.762912 0.000000 3.594641 3.351275 2.630906 4.320957 9.465285 8.190018 8.360975 5.000151 6.027257 7.312528 3.158000 2.174875 3.313226 1.097574 5.584389 4.862210 5.824641 6.410806 7.848785 7.240732 4.206195 2.546016 2.589319 3.106104 3.874188 2.619944 4.163650 1.770519 1.768454 0.000000 1.1175924 0.2699602 0.2365359 -18.73511 -14.22700 -9.97115 -9.96538 -9.96184 -9.93650 -9.93639 -9.89633 -9.89506 -6.46858 -4.68529 -4.68474 -4.68179 -1.18332 -1.01448 -1.00927 -0.95719 -0.92188 -0.78562 -0.72515 -0.70272 -0.69679 -0.61953 -0.58574 -0.57910 -0.55320 -0.51952 -0.51264 -0.49474 -0.48339 -0.46772 -0.45286 -0.44941 -0.43732 -0.41735 -0.40156 -0.39649 -0.38238 -0.38125 -0.36887 -0.35724 -0.35207 -0.34589 -0.33772 -0.32945 -0.32525 -0.31308 -0.29345 -0.28723 -0.26772 -0.26300 -0.25826 -0.25481 -0.25261 -0.24658 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19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 1 P 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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5.7889 -102.6991 -91.9655 -96.9413 -8.2642 -0.7667 -1.5364 -5.4971 5.2364 0.2607 -8.2642 -0.7667 -1.5364 151.4140 -13.2136 14.0821 4.9415 29.3967 -15.3679 -29.8906 -18.1993 2.2852 2.0525 -4911.3377 -997.6217 -391.8214 -107.5350 141.3871 -131.2850 -75.7509 38.4391 -88.9776 -905.2627 -775.9938 -241.3538 -37.1375 3.0494 -48.6942 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.0523609999999 AuxInfo=1/0/N:13,14,11,12,9,10,8,7,5,6,4,2,3,1/E:(1,2)(3,4)(9,10)(12,13)/CRV:9.1,10.1,11.1,14.4/rA:30P4OOO1O1O1NCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s1;s8;s7s9;s2;s3;s11;s12;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.744394 0.000000 1.742599 2.786170 0.000000 1.589087 2.747263 2.824844 0.000000 6.388058 6.801131 7.619340 6.745294 0.000000 5.533655 5.375308 6.888925 6.106160 2.282312 0.000000 5.367278 5.613558 6.628493 5.883641 1.285315 1.285983 0.000000 1.871666 2.889182 2.763553 2.955028 4.859784 4.313737 3.890406 0.000000 2.828239 3.314262 4.161953 3.503951 3.599102 2.876774 2.539657 1.542876 0.000000 4.207712 4.751802 5.276938 4.894243 2.409864 2.412402 1.531923 2.519832 1.537647 0.000000 2.810495 1.490487 3.194074 4.124718 7.247999 5.649881 5.995241 3.440179 3.951438 5.133636 0.000000 2.775688 3.677143 1.495192 3.206644 8.938310 8.238500 7.983927 4.141984 5.473868 6.655657 4.188965 0.000000 4.072495 2.413114 4.533662 5.113845 8.160787 6.284173 6.882037 4.847990 5.084957 6.272900 1.526405 5.266179 0.000000 3.450196 3.646110 2.508675 3.853059 9.814037 8.801173 8.754884 5.066791 6.232731 7.547744 3.995192 1.531547 4.673003 0.000000 2.415339 3.811798 2.964650 3.142015 4.971859 4.919780 4.232771 1.104543 2.207015 2.769295 4.429381 4.192455 5.874669 5.372922 0.000000 2.440287 3.084870 2.793698 3.823520 5.234082 4.547223 4.209725 1.104493 2.210068 2.828472 3.126312 4.282959 4.593570 5.129505 1.788079 0.000000 3.062182 2.917517 4.447638 3.867532 3.947880 2.531584 2.716882 2.192734 1.103949 2.169440 3.382434 5.760567 4.299757 6.269633 3.120219 2.544550 0.000000 2.966317 3.588533 4.507059 3.099082 3.682469 3.194534 2.829816 2.183403 1.105855 2.176949 4.550130 5.631908 5.574018 6.392583 2.572476 3.115072 1.778474 0.000000 4.568245 5.435114 5.524125 5.060370 2.434217 3.265342 2.114283 2.864356 2.215759 1.100909 5.937743 6.820471 7.169754 7.880253 2.670622 3.302514 3.106747 2.523264 0.000000 4.539365 4.956847 5.336509 5.505572 2.964851 2.775086 2.112023 2.752367 2.196111 1.105897 5.019113 6.793780 6.182898 7.662101 3.068999 2.608332 2.561023 3.104934 1.800236 0.000000 3.136789 2.132065 3.619589 4.559192 6.472709 4.861744 5.212955 3.112717 3.447222 4.396115 1.109935 4.854635 2.185983 4.910826 4.153381 2.601826 2.810307 4.245945 5.278923 4.132344 0.000000 2.963617 2.131957 2.696173 4.355641 7.932770 6.511608 6.716575 3.694885 4.561422 5.676747 1.106699 3.572741 2.194535 3.350356 4.522903 3.230694 4.190466 5.195192 6.369505 5.469218 1.803009 0.000000 3.631132 4.597258 2.050014 4.157717 9.472656 8.908483 8.564390 4.675518 6.126966 7.150723 4.893893 1.102371 6.025297 2.196569 4.568552 4.662428 6.488822 6.374744 7.232484 7.180761 5.458514 4.116184 0.000000 2.867833 4.022074 2.125600 2.728189 8.873526 8.332309 8.006918 4.294530 5.513599 6.719890 4.846997 1.106329 5.900951 2.190073 4.190541 4.690452 5.915593 5.461168 6.769163 7.021859 5.494838 4.416678 1.803740 0.000000 4.944370 3.390829 5.178029 6.114751 8.687662 6.760560 7.402993 5.518960 5.788075 6.816391 2.171681 5.932864 1.105957 5.303144 6.542629 5.069533 4.972413 6.406187 7.751959 6.561840 2.528242 2.552102 6.559821 6.688156 0.000000 4.268438 2.667322 4.606928 5.094192 8.984943 7.164266 7.723402 5.402826 5.756094 7.063527 2.173546 5.029040 1.102982 4.159377 6.355832 5.258356 5.059815 6.106511 7.892075 7.061093 3.101817 2.532028 5.832924 5.629406 1.795033 0.000000 4.368967 2.647200 5.184503 5.240587 7.723457 5.708535 6.456846 5.010685 4.909994 6.077825 2.174638 5.986567 1.102953 5.473516 6.084387 4.892300 3.986302 5.305907 7.033792 6.086137 2.533421 3.107171 6.828310 6.484129 1.793669 1.788025 0.000000 4.427764 4.685445 3.457741 4.577584 10.807349 9.851028 9.779594 6.068488 7.244953 8.562282 5.067020 2.170266 5.621389 1.106140 6.275493 6.172659 7.321746 7.329230 8.833758 8.707881 6.006349 4.407099 2.540339 2.541308 6.221202 4.982212 6.417739 0.000000 3.164241 3.051736 2.819033 3.377908 9.480242 8.333565 8.395748 4.950666 5.897772 7.321515 3.636259 2.185638 4.119340 1.104183 5.393333 5.145759 5.824751 5.953361 7.729703 7.535699 4.639713 3.275293 3.112936 2.527487 4.900882 3.506676 4.780970 1.788298 0.000000 3.855675 3.752726 2.754887 4.600967 10.030478 8.891498 8.914252 5.273080 6.460375 7.706320 3.669723 2.185619 4.263418 1.104185 5.685946 5.107657 6.387436 6.787884 8.129491 7.671105 4.571409 2.828059 2.547910 3.109651 4.692697 3.791271 5.207618 1.790216 1.796536 0.000000 0.9831097 0.2544552 0.2202127 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= 174 174 174 174 174 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 7260 NPrTT= 35852 LenC2= 6455 LenP2D= 20429. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 3.35D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 173 173 174 174 175 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1046.77743483168 -1046.86348488234 -0.086050050651 -1044.44862714524 2.414857737094 -1047.09642275098 -2.647795605735 -1047.21384271135 -0.117419960373 -1046.97057712432 0.243265587027 -1047.36500016793 -0.394423043604 -1047.38638738335 -0.021387215420 -1047.39044827227 -0.004060888926 -1047.39063606365 -0.000187791381 -1047.39068067735 -0.000044613699 -1047.39068714063 -0.000006463278 -1047.39079008465 -0.000102944019 -1047.39069530804 0.000094776606 -1047.39080212136 -0.000106813319 -1047.39080622589 -0.000004104525 -1047.39080735259 -0.000001126703 -1047.39080744599 -0.000000093396 -1047.39080746063 -0.000000014641 -1047.39080746109 -0.000000000462 -1047.39080746119 -0.000000000099 -1047.39080746122 -0.000000000036 -1047.39080746 22 1.044484480090e+03 -4.700660900762e+03 1.490967137418e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772945. IVT= 117970 IEndB= 117970 NGot= 402653184 MDV= 269845020 LenX= 269845020 LenY= 269812179 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.28072777e+00 4.31025839e-01 -1.83331122e+00 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 15 8 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.052658909 -0.005530807 -0.088893521 0.002382839 -0.026651150 0.007636850 0.006962851 0.011358595 -0.021506520 0.017277334 0.045359394 0.117156380 -0.085581185 0.038203387 0.031466966 0.023933797 -0.093472759 -0.008903192 0.047337543 0.051104212 -0.020232306 0.002584453 0.006592327 -0.000706513 -0.011837342 -0.013084898 0.006223176 0.013936089 0.018068658 -0.006635824 -0.000064502 -0.017345645 -0.005781898 0.016658498 0.014816521 -0.012411495 0.001142463 -0.008114443 -0.000025444 0.006976822 -0.005937746 0.005099240 0.003988217 -0.002759599 0.003447426 0.003199554 -0.003894398 0.002344429 -0.000858824 0.007342514 -0.000945276 0.001910790 0.000676892 -0.004799262 -0.002394816 -0.009279876 0.000628526 -0.001878185 -0.004957816 0.004222188 0.001240291 -0.001831353 -0.004733698 -0.002207409 -0.000509654 0.000722786 0.005334903 -0.000726636 0.006212884 0.000379726 -0.001404928 -0.001048485 0.000152902 -0.003609912 -0.006171281 0.003769924 0.003156456 -0.000434019 -0.003338242 -0.000110060 0.000078811 0.005007292 0.003000009 0.000014326 -0.003068742 0.000011180 0.003234285 -0.000288133 -0.000468466 -0.005259538 0.117156380 0.024791088 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1047.43135830531 -1047.43137466038 -0.000016355079 -1047.43137308055 0.000001579836 -1047.43137489682 -0.000001816269 -1047.43137487194 0.000000024879 -1047.43137494222 -0.000000070284 -1047.43137494794 -0.000000005715 -1047.43137494832 -0.000000000386 -1047.43137494839 -0.000000000071 -1047.43137494838 0.000000000015 -1047.43137495 10 1.043157667894e+03 -4.620998307436e+03 1.452219855362e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772945. IVT= 117970 IEndB= 117970 NGot= 402653184 MDV= 269845020 LenX= 269845020 LenY= 269812179 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.493266 -18.815340 -18.815247 -18.795361 -18.791185 -18.744332 -14.218853 -9.979489 -9.967245 -9.962563 -9.947570 -9.941379 -9.899919 -9.898767 -6.464563 -4.681760 -4.680976 -4.678852 -1.123106 -0.969891 -0.964239 -0.928808 -0.878363 -0.784841 -0.723836 -0.698153 -0.692494 -0.623441 -0.581572 -0.572282 -0.557072 -0.520850 -0.494350 -0.485689 -0.469015 -0.465928 -0.449334 -0.441310 -0.430440 -0.415804 -0.403693 -0.391207 -0.380333 -0.379078 -0.367282 -0.356383 -0.352345 -0.344531 -0.336089 -0.334503 -0.327413 -0.307767 -0.288033 -0.282768 -0.264326 -0.257195 -0.252595 -0.250492 -0.242333 -0.237162 -0.137062 -0.042173 -0.000907 0.022971 0.033206 0.051316 0.060277 0.062300 0.073270 0.091098 0.096260 0.103932 0.105640 0.108312 0.115257 0.128381 0.136517 0.146717 0.150100 0.152059 0.162020 0.163799 0.169565 0.172502 0.176385 0.178284 0.188362 0.193857 0.204928 0.221714 0.238335 0.244061 0.253475 0.265353 0.267195 0.270212 0.275033 0.284486 0.291410 0.298694 0.303593 0.314580 0.337276 0.350874 0.370735 0.387074 0.393403 0.404377 0.421904 0.428204 0.454635 0.487593 0.507295 0.523180 0.530889 0.534059 0.579175 0.595432 0.609256 0.654448 0.661686 0.705200 0.710309 0.723854 0.729863 0.757576 0.770515 0.779544 0.797909 0.816469 0.835881 0.858296 0.862847 0.876918 0.899916 0.933091 0.937564 0.943282 0.977410 1.009668 1.018030 1.027595 1.039176 1.055174 1.069902 1.074934 1.077771 1.081816 1.099297 1.119707 1.134639 1.149626 1.186480 1.212805 1.241637 1.273035 1.378434 1.530623 1.539461 1.578227 1.687944 1.724370 4.666353 4.727392 4.798931 6.280574 22.458898 22.471165 22.481208 22.562460 22.605490 22.611779 22.617607 31.240386 41.429258 41.444137 41.492615 41.521861 41.536746 166.651351 106.132762 29.116899 29.116898 29.118140 29.117907 29.118925 22.048223 15.956300 15.960488 15.960564 15.955088 15.957476 15.956584 15.956872 15.606203 14.672438 14.670238 14.674154 2.517303 2.833837 2.480838 2.647724 2.811561 1.561061 1.703962 1.589439 1.558380 1.871764 1.695494 1.546450 1.854756 1.901313 1.497850 1.955452 1.648043 1.654628 1.886737 1.292429 1.102236 1.466195 1.397811 1.361346 1.552623 1.484859 1.462731 1.410015 1.205533 1.390737 1.174581 1.311793 1.455663 1.902528 2.036064 2.473979 2.333818 2.263429 2.163427 2.543610 2.279515 2.201161 2.796663 3.182041 2.491067 2.474642 2.134498 1.233650 1.404926 1.770919 1.988255 1.633775 1.601007 1.509169 1.260773 1.254892 1.455370 1.365860 1.879723 1.359519 1.479706 1.233830 1.246150 1.910266 1.166241 1.063790 1.288840 1.368010 1.277731 1.414649 1.491045 1.434486 1.811572 1.981343 1.479712 1.494591 1.414944 1.412175 1.448428 1.548888 1.588494 1.469426 1.995058 1.929208 1.861553 1.921886 2.088657 2.379343 2.600470 2.242767 2.504844 1.766691 2.315790 2.455082 2.447518 2.348741 2.393963 2.337138 2.262175 2.402381 2.433732 2.485720 2.570554 2.391380 2.428931 2.369552 2.650292 2.522509 2.594169 2.673374 2.705591 2.585033 2.732569 2.799424 2.844587 3.015892 2.901613 2.987768 3.012150 2.926666 2.941340 2.789125 2.957189 2.570249 2.762422 2.718166 2.670433 2.573950 2.645485 2.673885 2.783413 2.784285 2.918289 2.784622 2.845406 3.069871 2.850540 2.701854 2.985072 4.825419 4.863202 4.995040 5.274633 5.234199 11.474381 11.518783 11.480760 25.479521 57.409046 57.409360 57.405340 57.401370 57.379633 57.381765 57.378074 80.073278 105.851748 105.850954 105.847416 105.840859 105.843786 431.485953 1.043157667894D+03 PT2565.500S 2018-02-14T09:44:42.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 P O O O O O N C C C C C C C H H H H H H H H H H H H H H H H 1.334037 -0.507392 -0.532157 -0.611813 -0.177329 -0.186514 0.151733 -0.752803 -0.341843 -0.375337 -0.237167 -0.272566 -0.679136 -0.666819 0.278735 0.259964 0.259446 0.254312 0.255992 0.241212 0.214682 0.238419 0.220953 0.246074 0.210189 0.232193 0.243666 0.225885 0.254331 0.219055 0.00000 -18.74433 -14.21885 -9.97949 -9.96725 -9.96256 -9.94757 -9.94138 -9.89992 -9.89877 -6.46456 -4.68176 -4.68098 -4.67885 -1.12311 -0.96989 -0.96424 -0.92881 -0.87836 -0.78484 -0.72384 -0.69815 -0.69249 -0.62344 -0.58157 -0.57228 -0.55707 -0.52085 -0.49435 -0.48569 -0.46902 -0.46593 -0.44933 -0.44131 -0.43044 -0.41580 -0.40369 -0.39121 -0.38033 -0.37908 -0.36728 -0.35638 -0.35234 -0.34453 -0.33609 -0.33450 -0.32741 -0.30777 -0.28803 -0.28277 -0.26433 -0.25719 -0.25259 -0.25049 -0.24233 -0.23716 -0.13706 -0.04217 -0.00091 0.02297 0.03321 0.05132 0.06028 0.06230 0.07327 0.09110 0.09626 0.10393 0.10564 0.10831 0.11526 0.12838 0.13652 0.14672 0.15010 0.15206 0.16202 0.16380 0.16956 0.17250 0.17638 0.17828 0.18836 0.19386 0.20493 0.22171 0.23834 0.24406 0.25347 0.26535 0.26720 0.27021 0.27503 0.28449 0.29141 0.29869 0.30359 0.31458 0.33728 0.35087 0.37074 0.38707 0.39340 0.40438 0.42190 0.42820 0.45463 0.48759 0.50729 0.52318 0.53089 0.53406 0.57917 0.59543 0.60926 0.65445 0.66169 0.70520 0.71031 0.72385 0.72986 0.75758 0.77051 0.77954 0.79791 0.81647 0.83588 0.85830 0.86285 0.87692 0.89992 0.93309 0.93756 0.94328 0.97741 1.00967 1.01803 1.02759 1.03918 1.05517 1.06990 1.07493 1.07777 1.08182 1.09930 1.11971 1.13464 1.14963 1.18648 1.21280 1.24164 1.27304 1.37843 1.53062 1.53946 1.57823 1.68794 1.72437 4.66635 4.72739 4.79893 6.28057 22.45890 22.47116 22.48121 22.56246 22.60549 22.61178 22.61761 31.24039 41.42926 41.44414 41.49262 41.52186 41.53675 166.65135 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -76.49327 -18.81534 -18.81525 -18.79536 -18.79119 -18.74433 -14.21885 -9.97949 -9.96725 -9.96256 -9.94757 -9.94138 -9.89992 -9.89877 -6.46456 -4.68176 -4.68098 -4.67885 -1.12311 -0.96989 -0.96424 -0.92881 -0.87836 -0.78484 -0.72384 -0.69815 -0.69249 -0.62344 -0.58157 -0.57228 -0.55707 -0.52085 -0.49435 -0.48569 -0.46902 -0.46593 -0.44933 -0.44131 -0.43044 -0.41580 -0.40369 -0.39121 -0.38033 -0.37908 -0.36728 -0.35638 -0.35234 -0.34453 -0.33609 -0.33450 -0.32741 -0.30777 -0.28803 -0.28277 -0.26433 -0.25719 -0.25259 -0.25049 -0.24233 -0.23716 -0.13706 -0.04217 -0.00091 0.02297 0.03321 0.05132 0.06028 0.06230 0.07327 0.09110 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 1 P 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74229 1.22724 0.95496 1.02580 1.03804 0.30647 1.83050 1.82730 1.83120 0.16521 0.16623 0.16445 0.57126 0.52522 0.58251 0.34808 0.28138 0.11221 1.13247 0.85933 0.93832 0.97076 1.30191 1.01207 1.07345 0.52265 0.33617 0.35921 1.13245 0.85937 0.93748 0.95684 1.02715 1.23119 1.13361 0.31417 0.47781 0.45911 1.13273 0.85903 0.96642 1.01264 1.19377 1.15264 0.96444 0.50699 0.47463 0.35452 1.13278 0.85881 0.99377 0.93067 0.99459 1.24677 1.03950 0.24727 0.39117 0.35905 1.13277 0.85881 0.99240 0.93337 1.32787 0.89124 1.06453 0.44106 0.18851 0.37362 1.15974 0.83055 0.90952 0.59077 0.98011 0.95538 0.95363 0.13033 0.06522 0.27958 1.17422 0.81423 0.70758 0.78823 0.84934 0.93253 0.91588 0.12799 0.26320 0.21240 1.17424 0.81430 0.72183 0.62763 0.82007 0.93757 0.91962 0.01368 0.14317 0.14212 1.17438 0.81410 0.74510 0.63736 0.80546 0.89482 0.92005 0.04361 0.15681 0.15584 1.17446 0.81425 0.74930 0.60509 0.95731 0.87031 0.73996 0.16543 0.07058 0.07363 1.17446 0.81424 0.75018 0.60189 0.70426 0.89889 0.96098 0.04153 0.11947 0.18965 1.17423 0.81435 0.72735 0.67936 0.93056 0.86082 0.92492 0.22689 0.11646 0.20174 1.17423 0.81442 0.72840 0.67389 0.89572 0.89024 0.93207 0.16331 0.15808 0.21984 0.50416 0.20558 0.50479 0.23113 0.50646 0.23218 0.50783 0.23804 0.50854 0.23305 0.50769 0.24426 0.51657 0.28310 0.51341 0.25843 0.51493 0.25957 0.51084 0.24755 0.50683 0.28630 0.50816 0.25797 0.50782 0.25485 0.50651 0.27380 0.50788 0.24108 0.50918 0.27431 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 P O O O O O N C C C C C C C H H H H H H H H H H H H H H H H 1.299644 -0.506331 -0.529175 -0.617811 -0.194374 -0.204180 0.145163 -0.785622 -0.314228 -0.347526 -0.220308 -0.255550 -0.656683 -0.650206 0.290260 0.264077 0.261360 0.254125 0.258411 0.248050 0.200334 0.228155 0.225497 0.241604 0.206876 0.233866 0.237330 0.219693 0.251044 0.216503 0.00000 1.37043715e+00 3.66745717e-01 -2.08625794e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4833 0.9322 -5.3027 6.4126 -104.8029 -90.3323 -97.4039 -5.8924 0.4907 0.2895 -7.2899 7.1807 0.1091 -5.8924 0.4907 0.2895 178.4059 -18.8822 7.7335 11.4494 27.3237 -22.6551 -27.8151 -20.5988 -2.0934 0.8910 -5258.9898 -1126.5598 -417.4684 -53.6216 205.0437 -122.7290 -74.2982 75.2679 -88.7937 -956.5972 -820.6502 -268.1294 -22.9069 19.4660 -52.2016 0 -1047.4313749 4.708E-9 1.478E-5 -5.4198354,5.3387108,0.0811246,-4.3808594,0.3648433,0.215271 C01 [X(C7H16N1O5P1)] 1.3704372 0.3667457 -2.0862579 @ -0.000037931 -0.000059635 -0.000016725 0.000035051 0.000045091 0.000014153 0.000028842 0.000015302 -0.000008474 -0.000000197 0.000008870 0.000046280 0.000030961 -0.000017406 -0.000006090 0.000003874 0.000025954 -0.000002040 -0.000009321 0.000003007 -0.000000181 -0.000009797 -0.000004369 -0.000001962 0.000017844 0.000012108 -0.000010301 -0.000038761 -0.000025847 0.000019911 -0.000025762 -0.000001195 -0.000016976 -0.000012852 0.000001223 -0.000005823 -0.000006103 -0.000004969 -0.000005818 0.000008664 0.000003109 -0.000009488 -0.000001629 -0.000000896 -0.000005516 0.000001808 0.000001090 -0.000001374 0.000003069 -0.000003540 0.000003093 0.000002101 -0.000006435 0.000004262 0.000003919 0.000002029 -0.000000889 -0.000001829 0.000003775 -0.000000959 -0.000002822 -0.000008148 0.000016608 0.000005150 0.000000101 -0.000005040 0.000001972 0.000003444 0.000000049 0.000003162 0.000000838 -0.000000132 0.000005355 0.000004874 -0.000005301 0.000000912 0.000002792 -0.000000769 0.000003871 -0.000002774 -0.000003331 -0.000004477 0.000002861 0.000003652 -0.000002462 -0.000001734 -0.000000761 -0.000002613 0.000000479 -0.000000057 209.0523609999999 AuxInfo=1/0/N:13,14,11,12,9,10,8,7,5,6,4,2,3,1/E:(1,2)(3,4)(9,10)(12,13)/CRV:9.1,10.1,11.1,14.4/rA:30P4OOO1O1O1NCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s1;s8;s7s9;s2;s3;s11;s12;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000254374 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C7H16NO5P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 209.0523609999999 0 1 AuxInfo=1/0/N:13,14,11,12,9,10,8,7,5,6,4,2,3,1/E:(1,2)(3,4)(9,10)(12,13)/CRV:9.1,10.1,11.1,14.4/rA:30P4OOO1O1O1NCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s1;s8;s7s9;s2;s3;s11;s12;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9754.inp" -scrdir="/scratch/" chk=000254374-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 000254374 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 16 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 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 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| 0.000307 0.000056 0.112028 0.031354 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.913249e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1078.1894162914 180 412 180 60 60 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.0523609999999 AuxInfo=1/0/N:13,14,11,12,9,10,8,7,5,6,4,2,3,1/E:(1,2)(3,4)(9,10)(12,13)/CRV:9.1,10.1,11.1,14.4/rA:30P4OOO1O1O1NCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s1;s8;s7s9;s2;s3;s11;s12;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.744394 0.000000 1.742599 2.786171 0.000000 1.589088 2.747263 2.824844 0.000000 6.388057 6.801131 7.619339 6.745294 0.000000 5.533655 5.375308 6.888925 6.106160 2.282312 0.000000 5.367279 5.613558 6.628493 5.883642 1.285314 1.285984 0.000000 1.871666 2.889183 2.763553 2.955028 4.859783 4.313737 3.890407 0.000000 2.828239 3.314262 4.161953 3.503952 3.599102 2.876773 2.539658 1.542876 0.000000 4.207712 4.751803 5.276938 4.894244 2.409864 2.412401 1.531922 2.519832 1.537648 0.000000 2.810495 1.490487 3.194074 4.124718 7.247999 5.649881 5.995241 3.440179 3.951438 5.133636 0.000000 2.775688 3.677144 1.495192 3.206645 8.938310 8.238500 7.983928 4.141984 5.473868 6.655658 4.188966 0.000000 4.072495 2.413114 4.533662 5.113845 8.160787 6.284173 6.882037 4.847990 5.084956 6.272900 1.526405 5.266180 0.000000 3.450195 3.646109 2.508674 3.853059 9.814036 8.801172 8.754884 5.066791 6.232730 7.547744 3.995191 1.531547 4.673003 0.000000 2.415339 3.811798 2.964650 3.142015 4.971859 4.919780 4.232771 1.104543 2.207016 2.769296 4.429380 4.192455 5.874669 5.372921 0.000000 2.440287 3.084870 2.793698 3.823521 5.234082 4.547223 4.209726 1.104493 2.210068 2.828472 3.126312 4.282959 4.593569 5.129504 1.788079 0.000000 3.062182 2.917518 4.447639 3.867532 3.947880 2.531583 2.716882 2.192734 1.103948 2.169440 3.382434 5.760568 4.299757 6.269633 3.120219 2.544550 0.000000 2.966318 3.588533 4.507060 3.099083 3.682468 3.194534 2.829816 2.183404 1.105855 2.176948 4.550130 5.631908 5.574018 6.392583 2.572477 3.115072 1.778473 0.000000 4.568245 5.435114 5.524125 5.060370 2.434216 3.265341 2.114282 2.864356 2.215759 1.100909 5.937742 6.820472 7.169754 7.880252 2.670623 3.302515 3.106747 2.523263 0.000000 4.539365 4.956847 5.336510 5.505572 2.964850 2.775085 2.112022 2.752367 2.196111 1.105897 5.019113 6.793781 6.182898 7.662101 3.068999 2.608333 2.561022 3.104934 1.800236 0.000000 3.136790 2.132065 3.619589 4.559193 6.472709 4.861744 5.212956 3.112718 3.447223 4.396116 1.109934 4.854635 2.185982 4.910826 4.153381 2.601827 2.810308 4.245945 5.278924 4.132344 0.000000 2.963617 2.131957 2.696173 4.355642 7.932770 6.511608 6.716576 3.694885 4.561423 5.676747 1.106700 3.572741 2.194534 3.350355 4.522903 3.230694 4.190467 5.195193 6.369505 5.469219 1.803009 0.000000 3.631133 4.597258 2.050014 4.157718 9.472655 8.908483 8.564391 4.675519 6.126967 7.150723 4.893893 1.102371 6.025297 2.196569 4.568552 4.662428 6.488823 6.374745 7.232484 7.180762 5.458514 4.116184 0.000000 2.867833 4.022074 2.125599 2.728189 8.873525 8.332309 8.006918 4.294530 5.513599 6.719890 4.846997 1.106329 5.900952 2.190073 4.190540 4.690452 5.915593 5.461168 6.769163 7.021859 5.494838 4.416679 1.803740 0.000000 4.944369 3.390828 5.178029 6.114750 8.687662 6.760560 7.402994 5.518960 5.788074 6.816391 2.171680 5.932864 1.105956 5.303143 6.542629 5.069533 4.972413 6.406186 7.751958 6.561840 2.528241 2.552102 6.559821 6.688155 0.000000 4.268438 2.667322 4.606928 5.094191 8.984943 7.164265 7.723402 5.402826 5.756093 7.063527 2.173546 5.029040 1.102983 4.159376 6.355832 5.258356 5.059815 6.106511 7.892074 7.061092 3.101816 2.532028 5.832924 5.629406 1.795032 0.000000 4.368967 2.647199 5.184503 5.240587 7.723457 5.708534 6.456846 5.010685 4.909994 6.077825 2.174638 5.986567 1.102953 5.473516 6.084387 4.892300 3.986303 5.305907 7.033791 6.086137 2.533421 3.107171 6.828311 6.484129 1.793669 1.788026 0.000000 4.427764 4.685445 3.457740 4.577584 10.807348 9.851027 9.779594 6.068488 7.244953 8.562282 5.067021 2.170265 5.621389 1.106140 6.275492 6.172659 7.321746 7.329230 8.833758 8.707881 6.006349 4.407099 2.540338 2.541309 6.221201 4.982211 6.417739 0.000000 3.164241 3.051737 2.819032 3.377908 9.480242 8.333565 8.395749 4.950666 5.897772 7.321515 3.636259 2.185638 4.119341 1.104182 5.393333 5.145759 5.824751 5.953362 7.729703 7.535699 4.639714 3.275294 3.112936 2.527488 4.900882 3.506676 4.780970 1.788297 0.000000 3.855675 3.752726 2.754887 4.600967 10.030477 8.891497 8.914253 5.273080 6.460375 7.706320 3.669723 2.185619 4.263418 1.104185 5.685946 5.107657 6.387437 6.787884 8.129492 7.671105 4.571409 2.828058 2.547910 3.109651 4.692696 3.791271 5.207618 1.790216 1.796536 0.000000 C7H16NO5P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.0523609999999 AuxInfo=1/0/N:13,14,11,12,9,10,8,7,5,6,4,2,3,1/E:(1,2)(3,4)(9,10)(12,13)/CRV:9.1,10.1,11.1,14.4/rA:30P4OOO1O1O1NCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s1;s8;s7s9;s2;s3;s11;s12;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9831096 0.2544552 0.2202127 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= 7260 NPrTT= 35852 LenC2= 6455 LenP2D= 20429. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 3.35D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 173 173 174 174 174 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1046.78412284910 -1046.87407384900 -0.089950999905 -1044.34835655108 2.525717297920 -1047.09579191347 -2.747435362389 -1047.16906409869 -0.073272185214 -1047.11790968095 0.051154417733 -1047.40716074438 -0.289251063428 -1047.42522319093 -0.018062446549 -1047.43063824248 -0.005415051552 -1047.43138831024 -0.000750067758 -1047.43140649877 -0.000018188524 -1047.43140945198 -0.000002953214 -1047.43140794325 0.000001508729 -1047.43137649250 0.000031450756 -1047.43140980566 -0.000033313164 -1047.43141150613 -0.000001700475 -1047.43141147504 0.000000031096 -1047.43141153557 -0.000000060536 -1047.43141154822 -0.000000012647 -1047.43141154867 -0.000000000453 -1047.43141154874 -0.000000000066 -1047.43141154877 -0.000000000028 -1047.43141155 22 1.043157452867e+03 -4.620997864785e+03 1.452219584078e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773245. IVT= 118270 IEndB= 118270 NGot= 402653184 MDV= 269844720 LenX= 269844720 LenY= 269811879 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= 16290 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135663857. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 7.74D-15 1.08D-09 XBig12= 2.05D+02 7.80D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 7.74D-15 1.08D-09 XBig12= 1.93D+02 5.62D+00. 90 vectors produced by pass 2 Test12= 7.74D-15 1.08D-09 XBig12= 4.54D-01 1.17D-01. 90 vectors produced by pass 3 Test12= 7.74D-15 1.08D-09 XBig12= 1.53D-04 1.02D-03. 54 vectors produced by pass 4 Test12= 7.74D-15 1.08D-09 XBig12= 1.30D-08 9.39D-06. 7 vectors produced by pass 5 Test12= 7.74D-15 1.08D-09 XBig12= 1.36D-12 1.37D-07. 1 vectors produced by pass 6 Test12= 7.74D-15 1.08D-09 XBig12= 3.80D-16 1.80D-09. InvSVY: IOpt=1 It= 1 EMax= 5.24D-15 Solved reduced A of dimension 422 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.675 -3.824 129.276 1.507 -0.143 98.655 219.713 -31.163 257.236 1.833 -0.875 197.078 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1370.900S 2018-02-14T09:51:32.000+01:00 -76.49328 -18.81534 -18.81525 -18.79537 -18.79120 -18.74436 -14.21885 -9.97949 -9.96724 -9.96256 -9.94757 -9.94138 -9.89991 -9.89876 -6.46457 -4.68177 -4.68099 -4.67886 -1.12311 -0.96989 -0.96424 -0.92881 -0.87837 -0.78484 -0.72383 -0.69815 -0.69249 -0.62344 -0.58157 -0.57228 -0.55708 -0.52085 -0.49435 -0.48569 -0.46902 -0.46593 -0.44934 -0.44131 -0.43044 -0.41580 -0.40370 -0.39120 -0.38033 -0.37908 -0.36728 -0.35638 -0.35234 -0.34453 -0.33609 -0.33450 -0.32741 -0.30777 -0.28804 -0.28277 -0.26433 -0.25720 -0.25260 -0.25049 -0.24235 -0.23717 -0.13707 -0.04219 -0.00089 0.02296 0.03315 0.05132 0.06028 0.06230 0.07327 0.09111 0.09627 0.10394 0.10564 0.10832 0.11526 0.12838 0.13652 0.14672 0.15009 0.15206 0.16203 0.16379 0.16957 0.17251 0.17639 0.17829 0.18837 0.19386 0.20493 0.22171 0.23836 0.24407 0.25347 0.26536 0.26721 0.27023 0.27505 0.28449 0.29142 0.29868 0.30361 0.31458 0.33730 0.35087 0.37074 0.38706 0.39340 0.40437 0.42192 0.42821 0.45463 0.48757 0.50730 0.52308 0.53089 0.53402 0.57913 0.59541 0.60925 0.65443 0.66167 0.70519 0.71030 0.72384 0.72983 0.75757 0.77052 0.77950 0.79792 0.81647 0.83588 0.85830 0.86284 0.87692 0.89988 0.93309 0.93756 0.94326 0.97741 1.00966 1.01803 1.02758 1.03918 1.05517 1.06989 1.07493 1.07777 1.08182 1.09929 1.11971 1.13464 1.14963 1.18648 1.21280 1.24163 1.27303 1.37843 1.53064 1.53947 1.57819 1.68795 1.72433 4.66634 4.72737 4.79891 6.28056 22.45890 22.47117 22.48121 22.56246 22.60549 22.61178 22.61761 31.24038 41.42925 41.44413 41.49260 41.52186 41.53673 166.65134 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 P O O O O O N C C C C C C C H H H H H H H H H H H H H H H H 1.298899 -0.506239 -0.528978 -0.617689 -0.194388 -0.204197 0.145196 -0.785408 -0.314259 -0.347535 -0.220141 -0.255363 -0.656659 -0.650234 0.290241 0.264060 0.261382 0.254130 0.258411 0.248047 0.200310 0.228110 0.225457 0.241580 0.206849 0.233855 0.237317 0.219685 0.251069 0.216493 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 P O O O O O N C C C C C C C 1.298899 -0.506239 -0.528978 -0.617689 -0.194388 -0.204197 0.145196 -0.231107 0.201253 0.158923 0.208279 0.211674 0.021362 0.037012 0.00000 -1.47753764e+00 1.43844668e-01 -2.03969740e+00 1.52674998e+02 -3.82411400e+00 1.29276009e+02 1.50725155e+00 -1.43146584e-01 9.86554606e+01 -10.7675 -0.0020 -0.0015 -0.0014 1.5182 10.9727 13.6571 22.6132 27.0956 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.6461 22.5367 26.5365 39.7694 47.1215 67.6226 77.7642 84.2845 99.7127 127.7294 140.0742 181.5423 193.1189 222.1740 240.2743 246.3401 279.5133 314.5026 346.9821 380.4794 411.5520 449.0288 464.1029 567.8357 606.6463 655.0917 673.5123 737.6004 761.4288 802.5938 809.5110 835.3936 852.2180 860.5436 881.6732 1013.3559 1015.2994 1021.5709 1043.6058 1066.9926 1077.5699 1092.2296 1104.2314 1130.7364 1145.0254 1150.1978 1226.3934 1246.9619 1254.3105 1258.1073 1272.7421 1293.1053 1310.5737 1353.0818 1354.0300 1360.8460 1391.3446 1393.6455 1425.8990 1430.6932 1453.5429 1455.6336 1461.7309 1465.3362 1475.0161 1481.7439 1486.2279 1491.7053 2962.2603 2985.7894 2995.3995 3010.7563 3012.8644 3020.8033 3027.1664 3035.6675 3073.3634 3078.3993 3082.8853 3092.5308 3094.6255 3106.2282 3110.2798 3117.2072 4.0990 10.7522 2.9406 2.7222 4.1644 2.3764 3.1938 2.5444 2.6779 4.5491 3.5349 2.8556 4.0846 2.0393 1.4003 1.7543 3.6917 5.0339 5.0885 4.4592 4.9139 3.8126 4.3846 6.0819 5.5138 7.6212 6.5144 5.1484 1.1591 1.1226 1.0936 1.5975 4.4313 3.4207 3.6532 2.8652 2.4176 2.7224 5.0940 2.9126 2.8740 2.1482 2.2467 1.4256 1.5034 1.3012 3.8077 1.3804 1.1566 1.3793 1.1133 1.1178 1.3603 1.2761 1.2170 1.4518 1.2273 1.2382 1.1059 3.2550 1.1853 1.0399 1.0461 1.0686 1.0564 1.0520 1.0821 1.0823 1.0594 1.0356 1.0365 1.0616 1.0622 1.0602 1.0581 1.1034 1.1021 1.1026 1.0978 1.0983 1.1041 1.1049 1.1017 1.1036 0.0004 0.0032 0.0012 0.0025 0.0054 0.0064 0.0114 0.0106 0.0157 0.0437 0.0409 0.0555 0.0898 0.0593 0.0476 0.0627 0.1699 0.2934 0.3610 0.3803 0.4904 0.4529 0.5564 1.1554 1.1956 1.9270 1.7411 1.6503 0.3959 0.4261 0.4222 0.6568 1.8962 1.4925 1.6731 1.7335 1.4683 1.6739 3.2688 1.9537 1.9662 1.5099 1.6140 1.0739 1.1614 1.0142 3.3742 1.2646 1.0721 1.2863 1.0625 1.1012 1.3766 1.3766 1.3146 1.5841 1.3998 1.4169 1.3248 3.9255 1.4755 1.2982 1.3169 1.3518 1.3541 1.3609 1.4082 1.4190 5.4773 5.4397 5.4793 5.6695 5.6806 5.7002 5.7128 5.9907 6.1334 6.1562 6.1473 6.1888 6.2298 6.2810 6.2794 6.3184 1.0296 0.0433 0.0953 1.4798 3.1303 3.3147 2.0363 2.3788 0.8668 0.8779 7.2716 8.4263 13.8208 1.5137 2.6585 2.3755 20.6797 6.0914 5.8575 10.8287 14.2872 24.4990 15.3511 24.9197 17.9243 36.2943 93.1857 52.4525 20.0661 5.6547 2.1529 7.9208 15.4500 139.3527 125.0213 125.3509 83.3128 100.3044 1.2545 0.5033 54.7842 13.2055 14.2841 4.5914 5.9761 32.0513 96.7990 1.4745 1.0633 4.0706 0.1222 10.5607 12.3801 9.5765 10.3386 12.3974 26.2414 23.3704 4.1810 146.0736 10.3306 10.9850 13.6354 5.0229 2.9235 14.0570 24.0725 0.5086 45.4388 14.3953 21.8378 32.5322 0.5665 2.0200 14.7174 24.9789 0.5555 2.9716 39.5660 24.5226 6.2457 34.4518 30.9753 7.6228 15 8 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 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