Gaussian 09 GINC-KIMIK2078 CBGUSER 000270690 EM64L-G09RevD.01 16-Mar-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 238.17669999999987 0 1 AuxInfo=1/0/N:19,18,14,16,11,12,9,4,10,13,5,6,15,7,8,17,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:34OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s5;s6;s7;s8;s9;s11s13;s3s10;s12s15;s1s2s13;s1;s18;s4;s4;s9;s11;s10;s12;s14;s16;s3;s3;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24185.inp" -scrdir="/scratch/" chk=000270690.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 000270690 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 16 18 18 18 19 19 19 17 18 17 15 28 29 5 6 20 21 7 9 8 10 8 11 12 13 22 15 24 14 23 16 25 14 17 26 16 27 19 30 31 32 33 34 1.3802 1.4625 1.2121 1.4067 1.0076 1.0078 1.5109 1.5125 1.1067 1.1072 1.4344 1.38 1.4299 1.3808 1.4629 1.3889 1.3908 1.4132 1.0913 1.421 1.0841 1.4033 1.0869 1.3973 1.0896 1.4008 1.48 1.0942 1.4132 1.0859 1.5147 1.1049 1.1049 1.0957 1.101 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A54 A55 A56 A57 A58 A59 A60 A61 17 15 15 28 5 5 5 6 6 20 4 4 7 4 4 8 5 5 8 6 6 7 5 5 13 6 6 15 7 7 14 8 8 16 9 9 14 11 11 13 3 3 10 12 12 15 1 1 2 1 1 1 19 19 30 18 18 18 32 32 33 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 28 29 29 6 20 21 20 21 21 7 9 9 8 10 10 8 11 11 7 12 12 13 22 22 15 24 24 14 23 23 16 25 25 14 17 17 13 26 26 10 16 16 15 27 27 2 13 13 19 30 31 30 31 31 32 33 34 33 34 34 117.6523 117.8386 117.8206 113.4741 102.9765 111.9141 111.8439 111.8887 111.7323 106.6076 110.0796 129.0649 120.8555 110.1957 128.3748 121.4291 108.34 120.5493 131.1107 108.408 120.2028 131.3891 118.1867 122.0427 119.7706 117.8019 121.345 120.8457 118.5618 121.0613 120.3768 119.2819 120.5612 120.1568 121.1096 120.9368 117.9536 120.7371 119.9395 119.3234 119.2116 119.6711 121.0328 120.2475 119.6118 120.1344 121.1689 110.7224 128.1058 109.8104 100.7844 108.6153 113.3305 112.5952 110.9825 111.5501 110.9888 111.5639 107.5079 107.9456 107.0711 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 18 18 17 17 17 28 28 29 29 6 6 20 20 21 21 5 5 20 20 21 21 4 4 9 9 4 4 7 7 4 4 10 10 4 4 8 8 5 5 11 11 5 5 8 8 6 6 7 7 5 5 22 22 6 6 24 24 7 7 23 23 8 8 25 25 9 9 17 17 9 9 14 14 3 3 10 10 1 1 1 30 30 30 31 31 31 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 18 18 18 18 18 18 18 18 18 17 17 18 18 18 15 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 14 14 14 14 17 17 17 17 16 16 16 16 19 19 19 19 19 19 19 19 19 2 13 19 30 31 10 16 10 16 7 9 7 9 7 9 8 10 8 10 8 10 8 11 8 11 13 22 13 22 7 12 7 12 15 24 15 24 6 12 6 12 14 23 14 23 16 25 16 25 14 17 14 17 3 16 3 16 13 26 13 26 15 27 15 27 11 26 11 26 1 2 1 2 12 27 12 27 32 33 34 32 33 34 32 33 34 1.9138 -178.6561 78.3795 -161.8102 -45.1433 -20.8116 162.4948 -162.8124 20.4941 0.1085 -179.9194 120.4446 -59.5833 -120.0065 59.9656 -0.12 179.6837 -120.4735 59.3302 120.0719 -60.1244 -0.0604 179.9594 179.9648 -0.0154 -179.9914 0.0065 -0.0219 179.9761 0.0896 -179.8586 -179.7301 0.3218 179.7162 0.6982 -0.4997 -179.5177 -0.018 179.9222 179.9594 -0.1004 0.0217 -179.9447 -179.9534 0.0802 -0.283 179.843 179.7826 -0.0914 0.0532 179.9742 -179.9448 -0.0238 -175.9839 0.6633 3.0393 179.6864 0.0093 -179.975 179.976 -0.0084 0.447 179.5343 -179.6785 -0.5912 -0.0477 179.9368 -179.971 0.0135 1.9291 -178.6907 -178.1475 1.2328 175.9845 -3.098 -0.6474 -179.7299 171.2751 -68.8611 50.4596 59.4386 179.3024 -61.377 -67.5661 52.2977 171.6184 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 204 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 34 34 34 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= 10440 NPrTT= 53745 LenC2= 8841 LenP2D= 28710. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 2.88D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00546 0.00678 0.00832 0.00890 0.01032 0.01337 0.01508 0.01581 0.01603 0.01694 0.01721 0.01793 0.01821 0.01949 0.01956 0.02019 0.02025 0.02061 0.02101 0.02140 0.02153 0.02164 0.02170 0.02182 0.04867 0.05081 0.05643 0.05751 0.05829 0.06122 0.07097 0.08522 0.09310 0.11690 0.13802 0.15139 0.15994 0.16000 0.16000 0.16000 0.16000 0.16000 0.16007 0.16033 0.16086 0.16377 0.22075 0.22385 0.22451 0.23189 0.23530 0.23877 0.24389 0.24622 0.24746 0.24999 0.25069 0.25103 0.25345 0.29432 0.30043 0.30457 0.30829 0.32899 0.32926 0.32984 0.33196 0.33267 0.33634 0.34083 0.34233 0.34337 0.34722 0.34889 0.35197 0.35350 0.35514 0.35768 0.36074 0.37948 0.38432 0.40723 0.41544 0.42173 0.43572 0.43682 0.44636 0.45501 0.46062 0.46361 0.46556 0.47777 0.48241 0.49799 0.52930 0.87804 RFO step: Lambda=-4.05943528D-07. 1 2 3 0.00090236 0.00000105 0.00000000 0.00000194 0.00000178 0.00000178 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 R30 R31 R32 R33 R34 R35 R36 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 A54 A55 A56 A57 A58 A59 A60 A61 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 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 2.65575 2.81928 2.38012 2.63665 1.91922 1.91927 2.88332 2.88272 2.09323 2.09324 2.70848 2.64372 2.70340 2.64566 2.77301 2.67607 2.67256 2.69382 2.06684 2.70058 2.07343 2.66061 2.07010 2.65875 2.07096 2.68966 2.80664 2.06942 2.70290 2.07284 2.89485 2.08290 2.08678 2.09035 2.08384 2.08584 2.02654 2.11069 2.10897 2.06352 1.79718 1.95146 1.95196 1.95265 1.95283 1.86013 1.91565 2.25774 2.10979 1.91623 2.25141 2.11554 1.89646 2.09628 2.29045 1.89926 2.08788 2.29605 2.07681 2.12721 2.07917 2.08108 2.11148 2.09062 2.07688 2.10922 2.09708 2.08724 2.10853 2.08741 2.09630 2.13065 2.05624 2.11031 2.11424 2.05864 2.10199 2.09637 2.08483 2.10980 2.09448 2.07890 2.13606 1.95654 2.19057 1.93444 1.80927 1.89559 1.95551 1.93927 1.92497 1.91719 1.93028 1.93566 1.88862 1.88972 1.90127 0.02285 -3.12358 1.49212 -2.69000 -0.64294 -0.00169 3.14017 -3.13779 0.00408 -0.00060 3.14133 2.09849 -1.04277 -2.10014 1.04178 0.00013 -3.14124 -2.09814 1.04367 2.09908 -1.04229 0.00085 -3.14021 -3.14104 0.00108 3.13987 -0.00057 -0.00136 3.14139 0.00037 -3.14101 -3.14142 0.00038 3.14076 -0.00045 -0.00059 3.14139 -0.00076 3.14059 3.14022 -0.00161 -0.00018 3.14105 -3.14110 0.00012 0.00002 -3.14158 -3.14131 0.00027 0.00077 -3.14093 3.14124 -0.00046 -3.14091 0.00041 0.00030 -3.14157 -0.00040 3.14085 3.14156 -0.00038 -0.00019 3.14143 3.14141 -0.00015 0.00011 -3.14115 -3.14138 0.00055 0.00524 -3.14137 -3.13647 0.00011 3.14130 -0.00033 -0.00002 3.14154 3.05873 -1.14092 0.97044 1.04702 3.13055 -1.04127 -1.11505 0.96849 3.07985 0.00019 -0.00006 -0.00006 0.00007 0.00004 0.00005 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00006 0.00004 0.00003 0.00005 0.00004 0.00002 0.00002 0.00002 -0.00005 0.00003 0.00000 0.00000 0.00002 0.00005 0.00001 0.00001 -0.00001 0.00000 0.00006 -0.00006 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00001 0.00003 -0.00002 0.00004 0.00001 -0.00005 -0.00002 0.00005 -0.00004 -0.00001 0.00003 -0.00002 0.00005 -0.00006 0.00000 -0.00003 -0.00004 0.00006 -0.00003 0.00007 -0.00005 0.00002 -0.00003 0.00001 0.00018 -0.00010 -0.00008 0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00004 -0.00010 0.00004 0.00001 0.00003 0.00002 -0.00001 0.00003 -0.00003 -0.00001 0.00000 -0.00004 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00003 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00004 -0.00004 -0.00001 0.00001 0.00001 0.00004 -0.00006 -0.00006 -0.00018 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00006 -0.00001 0.00004 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0.00003 0.00000 -0.00006 0.00000 -0.00009 0.00011 0.00002 -0.00003 0.00007 -0.00002 0.00008 0.00013 -0.00002 0.00012 -0.00003 -0.00004 -0.00016 0.00004 -0.00008 0.00005 0.00010 -0.00004 0.00002 -0.00002 -0.00014 0.00011 -0.00001 -0.00014 -0.00010 -0.00005 -0.00001 -0.00016 -0.00038 -0.00001 -0.00023 -0.00008 0.00005 -0.00014 0.00000 -0.00024 -0.00015 -0.00013 -0.00004 0.00013 0.00000 0.00009 -0.00005 0.00091 -0.00001 0.00095 0.00004 0.00023 0.00013 0.00045 0.00036 -0.00083 -0.00081 -0.00050 -0.00121 -0.00118 -0.00087 -0.00039 -0.00037 -0.00006 2.65608 2.81906 2.37987 2.63679 1.91928 1.91934 2.88330 2.88272 2.09327 2.09324 2.70855 2.64365 2.70336 2.64565 2.77300 2.67600 2.67253 2.69370 2.06695 2.70068 2.07353 2.66075 2.07014 2.65883 2.07101 2.68947 2.80683 2.06942 2.70286 2.07288 2.89497 2.08292 2.08682 2.09031 2.08387 2.08600 2.02651 2.11058 2.10897 2.06364 1.79716 1.95147 1.95205 1.95265 1.95285 1.86005 1.91569 2.25772 2.10977 1.91624 2.25149 2.11546 1.89639 2.09632 2.29048 1.89930 2.08791 2.29597 2.07673 2.12738 2.07907 2.08123 2.11158 2.09037 2.07684 2.10953 2.09681 2.08724 2.10866 2.08728 2.09649 2.13044 2.05625 2.11022 2.11390 2.05907 2.10185 2.09667 2.08467 2.10986 2.09429 2.07903 2.13680 1.95607 2.19029 1.93462 1.80955 1.89577 1.95537 1.93939 1.92436 1.91667 1.93064 1.93572 1.88872 1.88969 1.90129 0.02345 -3.12386 1.48993 -2.69211 -0.64553 0.00074 -3.14035 -3.14025 0.00184 -0.00070 3.14132 2.09837 -1.04279 -2.10030 1.04172 0.00021 -3.14117 -2.09806 1.04375 2.09926 -1.04212 0.00094 -3.14019 -3.14104 0.00102 3.13987 -0.00066 -0.00125 3.14141 0.00035 -3.14093 -3.14144 0.00046 3.14089 -0.00046 -0.00047 3.14136 -0.00080 3.14043 3.14026 -0.00170 -0.00013 3.14115 -3.14114 0.00014 0.00000 3.14146 -3.14120 0.00026 0.00063 -3.14103 3.14119 -0.00047 -3.14107 0.00003 0.00028 3.14138 -0.00049 3.14091 3.14142 -0.00037 -0.00044 3.14128 3.14128 -0.00019 0.00024 -3.14116 -3.14129 0.00050 0.00614 -3.14138 -3.13551 0.00015 3.14153 -0.00019 0.00043 -3.14129 3.05789 -1.14173 0.96994 1.04581 3.12937 -1.04214 -1.11545 0.96812 3.07979 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000186 0.000032 0.004283 0.000903 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.890271e-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 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 16 18 18 18 19 19 19 17 18 17 15 28 29 5 6 20 21 7 9 8 10 8 11 12 13 22 15 24 14 23 16 25 14 17 26 16 27 19 30 31 32 33 34 1.4054 1.4919 1.2595 1.3953 1.0156 1.0156 1.5258 1.5255 1.1077 1.1077 1.4333 1.399 1.4306 1.4 1.4674 1.4161 1.4143 1.4255 1.0937 1.4291 1.0972 1.4079 1.0955 1.4069 1.0959 1.4233 1.4852 1.0951 1.4303 1.0969 1.5319 1.1022 1.1043 1.1062 1.1027 1.1038 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 A54 A55 A56 A57 A58 A59 A60 A61 17 15 15 28 5 5 5 6 6 20 4 4 7 4 4 8 5 5 8 6 6 7 5 5 13 6 6 15 7 7 14 8 8 16 9 9 14 11 11 13 3 3 10 12 12 15 1 1 2 1 1 1 19 19 30 18 18 18 32 32 33 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 28 29 29 6 20 21 20 21 21 7 9 9 8 10 10 8 11 11 7 12 12 13 22 22 15 24 24 14 23 23 16 25 25 14 17 17 13 26 26 10 16 16 15 27 27 2 13 13 19 30 31 30 31 31 32 33 34 33 34 34 116.1122 120.9335 120.8348 118.231 102.9709 111.8104 111.8391 111.8789 111.8888 106.5775 109.7587 129.3593 120.8821 109.7918 128.9965 121.2117 108.6591 120.108 131.2328 108.8195 119.6265 131.554 118.9923 121.8801 119.1275 119.2373 120.9787 119.7839 118.9965 120.8496 120.1539 119.5901 120.81 119.5999 120.1091 122.0771 117.8138 120.9119 121.1368 117.9513 120.4354 120.1129 119.4517 120.8826 120.005 119.1124 122.3871 112.1017 125.5106 110.8351 103.6635 108.6092 112.0425 111.112 110.2925 109.8469 110.5967 110.905 108.2101 108.2729 108.9346 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 18 18 17 17 17 28 28 29 29 6 6 20 20 21 21 5 5 20 20 21 21 4 4 9 9 4 4 7 7 4 4 10 10 4 4 8 8 5 5 11 11 5 5 8 8 6 6 7 7 5 5 22 22 6 6 24 24 7 7 23 23 8 8 25 25 9 9 17 17 9 9 14 14 3 3 10 10 1 1 1 30 30 30 31 31 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 18 18 18 18 18 18 18 18 17 17 18 18 18 15 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 14 14 14 14 17 17 17 17 16 16 16 16 19 19 19 19 19 19 19 19 2 13 19 30 31 10 16 10 16 7 9 7 9 7 9 8 10 8 10 8 10 8 11 8 11 13 22 13 22 7 12 7 12 15 24 15 24 6 12 6 12 14 23 14 23 16 25 16 25 14 17 14 17 3 16 3 16 13 26 13 26 15 27 15 27 11 26 11 26 1 2 1 2 12 27 12 27 32 33 34 32 33 34 32 33 1.3092 -178.9678 85.4922 -154.1257 -36.838 -0.0971 -180.0812 -179.7823 0.2336 -0.0342 179.9849 120.2348 -59.7461 -120.3294 59.6897 0.0072 -179.9799 -120.2147 59.7981 120.2683 -59.7189 0.0487 -179.921 -179.9685 0.0618 179.9012 -0.0325 -0.0778 179.9885 0.0215 -179.9666 -179.9902 0.0217 179.9521 -0.0256 -0.0337 179.9886 -0.0437 179.9425 179.9215 -0.0924 -0.0102 179.9687 -179.972 0.0069 0.001 180.0005 -179.9838 0.0156 0.0442 -179.9622 179.9797 -0.0266 -179.961 0.0233 0.017 180.0012 -0.023 179.9576 179.9979 -0.0215 -0.011 179.9909 179.9895 -0.0085 0.0063 -179.9749 -179.9876 0.0312 0.3 -179.9873 -179.7062 0.0065 179.9833 -0.0187 -0.0011 -180.003 175.2521 -65.3699 55.602 59.9896 179.3676 -59.6605 -63.8877 55.4903 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 238.17669999999987 AuxInfo=1/0/N:19,18,14,16,11,12,9,4,10,13,5,6,15,7,8,17,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:34OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s5;s6;s7;s8;s9;s11s13;s3s10;s12s15;s1s2s13;s1;s18;s4;s4;s9;s11;s10;s12;s14;s16;s3;s3;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.259574 0.000000 10.093142 10.675909 0.000000 5.174867 6.238846 5.038726 0.000000 4.076106 4.814827 6.036048 1.510888 0.000000 6.410722 7.117282 3.682682 1.512521 2.365759 0.000000 4.954030 5.077722 5.633319 2.414246 1.434445 2.346429 0.000000 6.298884 6.540550 4.194548 2.413658 2.349064 1.429931 1.462852 0.000000 2.696350 3.663288 7.405365 2.610617 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4.757591 9.859249 6.321569 9.409730 4.010602 4.980172 10.872622 10.653642 2.576684 1.104278 2.187405 7.382174 7.524626 4.481901 7.133500 10.247774 9.473290 4.867655 11.576581 12.515671 12.961976 1.810684 0.000000 3.444204 4.126030 13.432762 8.467633 7.432208 9.745415 8.245287 9.612187 6.066503 11.046559 7.873313 10.839185 5.538087 6.581222 12.139187 12.027556 4.202089 2.172762 1.106166 8.645894 8.341371 5.587254 8.712965 11.325859 10.968085 6.511712 12.980720 13.661848 14.229955 2.539786 2.552294 0.000000 2.795485 2.852911 12.268605 7.508258 6.323547 8.629869 6.934129 8.322961 5.034559 9.966679 6.424615 9.458569 4.289225 5.140022 10.941471 10.695870 3.039016 2.179724 1.102723 7.873190 7.432638 4.830560 7.187823 10.373480 9.497324 5.002370 11.594762 12.591326 13.002142 3.108606 2.508577 1.789407 0.000000 2.723367 4.008967 11.982298 7.057861 6.160837 8.357975 7.083323 8.352506 4.878175 9.602268 6.928863 9.619628 4.639064 5.799716 10.732468 10.722970 3.626814 2.184418 1.103780 7.313583 6.790684 4.321913 7.847243 9.826359 9.858414 5.980791 11.704509 12.164353 12.803924 2.552553 3.105388 1.790973 1.795616 0.000000 1.3450517 0.1433104 0.1314768 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= 209 209 209 209 209 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 10440 NPrTT= 53745 LenC2= 8775 LenP2D= 28443. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 2.87D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 208 208 208 208 208 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -822.527449924983 -822.642340016486 -0.114890091503 -822.735000809169 -0.092660792682 -822.088805464561 0.646195344608 -822.799126259979 -0.710320795419 -822.854430224176 -0.055303964197 -822.860203130519 -0.005772906343 -822.860484859985 -0.000281729466 -822.860525844156 -0.000040984170 -822.860534589103 -0.000008744948 -822.860567082561 -0.000032493457 -822.860567024731 0.000000057829 -822.860567330633 -0.000000305902 -822.860567386846 -0.000000056213 -822.860567419283 -0.000000032437 -822.860567419876 -0.000000000593 -822.860567419895 -0.000000000019 -822.860567419901 -0.000000000006 -822.860567420 18 8.196283955819e+02 -4.503900971408e+03 1.568429804629e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 402653184 MDV= 106986522 LenX= 106986522 LenY= 106937681 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.72416761e+00 9.75936866e-01 5.63847425e-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 26 27 28 29 30 31 32 33 34 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012083386 0.016630359 0.006641062 0.039785587 -0.056328550 -0.017897336 0.005975565 -0.004410594 0.004321435 0.000116431 0.004856210 0.001351377 -0.008715580 -0.003014170 -0.001181124 0.009334186 -0.003005118 0.000259400 -0.010236061 0.014821963 0.004441521 0.012196848 0.010657708 0.003252480 0.004736673 0.005726982 0.001878012 -0.005888923 -0.004984123 -0.002032994 0.006540258 -0.010523799 -0.003212118 -0.002935561 -0.010324773 -0.002567424 0.011757811 0.001969194 0.000600772 -0.001839509 -0.013618940 -0.004463056 -0.014648951 0.010118447 -0.001343658 0.000268712 -0.002312830 -0.001051868 -0.036390816 0.036476058 0.012565016 0.000547637 0.004328212 0.008323307 0.004570907 -0.002416445 -0.009365823 0.000133347 0.000579309 0.000511267 0.000148685 0.000607007 0.000089162 0.001052528 0.000385512 0.000198264 -0.001981366 -0.005141892 -0.001636479 -0.002829349 0.007533849 0.002133159 -0.000075445 -0.004232430 -0.001223877 0.002205019 0.000643754 0.000248513 -0.006404124 -0.003165895 -0.001362543 -0.000896715 0.011875066 0.002974976 -0.008001207 -0.008422545 -0.003837873 0.007311730 -0.001184668 -0.000985859 0.002714469 0.001139692 -0.000458319 0.006093682 0.002143970 0.001723232 0.000220096 -0.002223342 0.000626768 -0.002783179 0.004816823 0.000480627 0.056328550 0.010464959 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -822.871622136208 -822.871689563717 -0.000067427509 -822.871678470275 0.000011093442 -822.871691682034 -0.000013211758 -822.871737298749 -0.000045616715 -822.871736992997 0.000000305752 -822.871737599636 -0.000000606639 -822.871737595663 0.000000003973 -822.871737642636 -0.000000046973 -822.871737643437 -0.000000000801 -822.871737643486 -0.000000000049 -822.871737643496 -0.000000000010 -822.871737643 12 8.187637151309e+02 -4.471993660829e+03 1.553063277747e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 402653184 MDV= 106986522 LenX= 106986522 LenY= 106937681 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.789321 -18.741934 -14.016073 -10.012557 -9.957771 -9.946041 -9.914046 -9.912484 -9.912405 -9.909225 -9.908615 -9.907739 -9.904068 -9.903483 -9.903049 -9.902814 -9.902001 -9.901947 -9.885145 -0.988013 -0.910901 -0.847943 -0.804221 -0.763062 -0.723981 -0.700253 -0.684787 -0.672848 -0.648744 -0.624964 -0.594678 -0.572914 -0.542874 -0.530400 -0.525842 -0.486773 -0.478025 -0.467353 -0.462655 -0.438870 -0.420992 -0.409826 -0.400005 -0.394257 -0.391485 -0.383418 -0.380517 -0.374653 -0.363705 -0.357900 -0.349655 -0.340528 -0.337461 -0.334342 -0.319521 -0.314529 -0.310669 -0.294746 -0.291489 -0.279725 -0.278194 -0.241430 -0.226934 -0.224196 -0.217524 -0.213980 -0.168748 -0.076228 -0.043268 -0.025722 -0.018229 0.032887 0.050621 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1.130974 1.146952 1.155888 1.182751 1.203219 1.207593 1.236261 1.273472 1.293947 1.312804 1.376221 1.424765 1.438416 1.466763 1.478329 1.693860 1.774396 22.267023 22.441346 22.499968 22.503702 22.559512 22.582546 22.621972 22.626753 22.639917 22.663172 22.690278 22.726155 22.742021 22.767201 22.796367 22.827324 31.486831 41.531758 41.574828 29.115895 29.117223 22.047002 15.956062 15.957867 15.959738 15.953300 15.952248 15.954023 15.952851 15.955477 15.954732 15.955135 15.953200 15.954580 15.953742 15.951996 15.954608 15.956878 2.474476 2.803763 1.844435 1.481200 1.542034 1.550898 1.561640 1.580100 1.633198 1.711017 1.553771 1.646098 1.507163 1.451384 1.518911 1.527835 1.530895 1.461422 1.375783 1.205673 1.569378 1.488410 1.344592 0.929489 1.330402 1.388178 1.276847 1.718514 1.681623 1.413819 1.335358 1.359109 1.060962 1.413312 1.435334 1.418491 1.248017 1.385956 1.470576 1.504699 1.577829 1.547411 2.289209 1.255608 1.286134 1.199139 2.438494 1.496715 1.756112 1.323862 1.491134 1.777823 1.824102 1.268804 2.133461 1.164228 1.701023 1.178967 1.129562 1.084970 1.238552 1.172603 1.115284 1.056443 1.846279 1.521066 1.495257 1.476473 0.909884 1.230066 1.378926 1.507370 1.384506 1.258050 1.224881 1.277731 1.757213 1.698696 1.367015 1.649900 1.523022 1.234928 1.569766 1.405182 1.285798 1.182911 1.543597 1.577200 1.444024 1.454710 1.156313 1.768176 1.550824 1.672228 1.419218 1.702927 1.786243 1.390694 1.762449 1.781231 1.676105 1.959815 1.590646 1.698143 1.592577 2.153025 1.860532 1.432461 2.163221 2.666508 2.251859 2.228563 2.005855 1.989920 2.526588 2.146848 2.094523 1.595480 2.117892 2.116445 2.160972 1.752979 1.548006 2.169580 2.026261 2.142945 1.686142 2.548071 1.632914 2.540672 3.004481 2.683629 2.543136 3.257961 2.357711 2.306323 2.324028 2.644246 2.582492 2.571092 2.386774 2.551900 2.619848 2.504284 2.662553 2.614920 2.582637 2.763220 3.062890 2.939436 2.888163 2.900579 2.888179 2.867209 2.975049 2.955837 2.822759 2.861721 2.927393 2.758118 2.938843 2.567408 2.577404 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2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13240 0.85929 0.94830 0.90447 1.04702 1.12234 1.24538 0.26055 0.31375 0.46050 1.13252 0.85918 0.97299 0.85899 1.21057 1.12779 1.04004 0.35309 0.32506 0.38674 1.15903 0.83141 0.81048 0.75833 0.95216 1.00005 1.20290 0.19660 0.25321 0.53838 1.17421 0.81413 0.71987 0.69354 0.85901 0.91340 0.92902 0.19057 0.17255 0.23862 1.17437 0.81373 0.75110 0.43300 0.92756 0.88029 0.78183 -0.12042 -0.11781 0.18601 1.17440 0.81374 0.75486 0.42721 0.91789 0.89429 0.76548 -0.10516 -0.13962 0.17164 1.17438 0.81371 0.75707 0.46082 0.91464 0.91280 0.77062 -0.06368 -0.13021 0.18250 1.17429 0.81378 0.74760 0.45604 0.90721 0.90168 0.82019 -0.06516 -0.13337 0.19505 1.17435 0.81389 0.74550 0.62020 0.93027 0.92625 0.76586 0.10344 0.23478 0.22751 1.17426 0.81406 0.73616 0.59094 0.91129 0.90877 0.83326 0.19343 0.21853 0.26568 1.17434 0.81403 0.74653 0.55311 0.91900 0.91921 0.78765 0.08541 0.15637 0.24316 1.17437 0.81402 0.75024 0.54944 0.91650 0.92577 0.77211 0.05979 0.17973 0.23504 1.17432 0.81393 0.75092 0.45388 0.88033 0.91623 0.82071 -0.07060 -0.19017 0.19955 1.17440 0.81399 0.75352 0.56776 0.93308 0.91753 0.75204 0.09435 0.14802 0.21837 1.17445 0.81409 0.76974 0.30610 0.83724 0.92435 0.78881 -0.07905 -0.22073 0.14308 1.17432 0.81414 0.74337 0.54749 0.92546 0.88598 0.82055 0.18337 0.09517 0.25692 1.17461 0.81378 0.80065 0.26353 0.92350 0.78623 0.73750 0.07925 0.09715 0.17026 1.17444 0.81420 0.75056 0.60100 0.66895 0.97706 0.92689 0.05727 0.16338 0.12193 1.17423 0.81439 0.72810 0.67278 0.91242 0.93095 0.87312 0.19720 0.22728 0.13673 0.50554 0.24948 0.50556 0.24970 0.51245 0.20722 0.51602 0.24403 0.51551 0.25108 0.51630 0.24661 0.51091 0.22187 0.51504 0.26702 0.49547 0.19589 0.49527 0.19638 0.51651 0.26601 0.51016 0.25694 0.50752 0.27890 0.50821 0.23906 0.50891 0.26707 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 31 32 33 34 O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.293991 -0.266962 -0.702536 -0.704929 0.290341 0.325274 0.207354 0.182697 -0.542037 -0.646376 -0.398808 -0.377016 0.250905 -0.373074 0.541919 -0.446773 0.153539 -0.255686 -0.667208 0.244979 0.244739 0.280325 0.239949 0.233415 0.237099 0.267219 0.217936 0.308638 0.308349 0.217482 0.232895 0.213584 0.252731 0.224026 0.00000 -1.99791149e+00 1.15624141e+00 2.35404750e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.0782 2.9389 0.5983 5.8977 -75.0014 -101.3800 -114.6707 6.4711 1.4669 4.7122 22.0160 -4.3626 -17.6533 6.4711 1.4669 4.7122 -221.3303 -26.5065 15.4217 -41.0227 80.9485 22.4020 12.8790 -8.5469 3.4082 -16.8440 -6644.6885 -951.5122 -265.2770 66.6366 142.1220 -116.8177 -59.6067 77.6609 -92.2039 -1568.0094 -1633.9755 -210.6431 41.2690 20.9157 -31.3673 0 -822.8717376 9.176E-9 5.822E-5 16.3683296,-3.2435051,-13.1248245,4.8111067,1.0905712,3.5033884 C01 [X(C16H15N1O2)] -1.9979115 1.1562414 0.2354048 @ 0.000000133 0.000209344 0.000140255 -0.000122926 -0.000027443 0.000030882 -0.000043356 0.000025900 0.000071917 0.000013664 0.000003758 -0.000016011 0.000003399 -0.000015304 -0.000015953 0.000028907 0.000001206 0.000002405 0.000017005 -0.000021199 0.000000464 -0.000011568 0.000061913 0.000019518 0.000006460 -0.000041962 -0.000004683 0.000067172 -0.000074185 -0.000041057 -0.000091116 0.000022857 0.000003810 0.000046909 -0.000025824 0.000001196 -0.000165108 -0.000012285 0.000015299 0.000143210 0.000039346 0.000036630 -0.000032293 -0.000052609 -0.000001666 0.000032374 0.000064897 0.000004728 0.000213839 -0.000138275 -0.000176600 -0.000135575 -0.000015952 -0.000030839 0.000013311 -0.000067061 -0.000099072 0.000000709 0.000009849 0.000008751 -0.000004039 0.000004843 0.000007465 0.000039014 0.000028067 0.000008878 0.000033574 -0.000031628 -0.000010491 -0.000037295 0.000041375 0.000006933 -0.000020283 -0.000020817 -0.000004359 -0.000041308 -0.000024996 -0.000008174 -0.000000572 -0.000029607 -0.000017126 0.000009552 0.000053178 -0.000011250 -0.000027972 -0.000033224 -0.000035696 0.000061065 -0.000019615 0.000020267 0.000024075 0.000020675 0.000057434 -0.000011631 0.000008477 0.000063102 0.000010579 0.000004327 -0.000010997 -0.000019906 0.000051977 -0.000015958 238.17669999999987 AuxInfo=1/0/N:19,18,14,16,11,12,9,4,10,13,5,6,15,7,8,17,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:34OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s5;s6;s7;s8;s9;s11s13;s3s10;s12s15;s1s2s13;s1;s18;s4;s4;s9;s11;s10;s12;s14;s16;s3;s3;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000270690 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.17669999999987 0 1 AuxInfo=1/0/N:19,18,14,16,11,12,9,4,10,13,5,6,15,7,8,17,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:34OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s5;s6;s7;s8;s9;s11s13;s3s10;s12s15;s1s2s13;s1;s18;s4;s4;s9;s11;s10;s12;s14;s16;s3;s3;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24762.inp" -scrdir="/scratch/" chk=000270690-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 000270690 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000219 0.000061 0.016144 0.005393 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.861435e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1277.2949806076 220 516 220 67 67 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 34 34 34 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 0 0 0 0 238.17669999999987 AuxInfo=1/0/N:19,18,14,16,11,12,9,4,10,13,5,6,15,7,8,17,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:34OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s5;s6;s7;s8;s9;s11s13;s3s10;s12s15;s1s2s13;s1;s18;s4;s4;s9;s11;s10;s12;s14;s16;s3;s3;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336155 0.000000 10.247761 10.771662 0.000000 5.284957 6.320496 5.088100 0.000000 4.171430 4.874442 6.093531 1.525787 0.000000 6.528992 7.189629 3.718813 1.525472 2.387457 0.000000 5.045451 5.117182 5.679438 2.420920 1.433266 2.356741 0.000000 6.399509 6.584462 4.234632 2.418983 2.356551 1.430575 1.467414 0.000000 2.772619 3.718941 7.482764 2.644358 1.398999 3.766707 2.463699 3.685327 0.000000 7.861091 8.589507 2.451355 2.641021 3.766555 1.400022 3.688243 2.466243 5.122143 0.000000 4.861363 4.297961 6.824080 3.762127 2.468993 3.747611 1.416115 2.626409 2.861807 5.028526 0.000000 7.672504 7.585674 3.737122 3.755440 3.747171 2.459062 2.628047 1.414258 5.026119 2.855378 3.338925 0.000000 2.398242 2.442402 8.383989 3.903455 2.433618 4.757100 2.825638 4.272307 1.425509 6.155591 2.463126 5.424514 0.000000 3.705495 2.890370 8.088380 4.326717 2.817603 4.739183 2.433241 3.853761 2.468504 6.106143 1.407932 4.723884 1.423309 0.000000 8.936927 9.385812 1.395255 3.907516 4.767070 2.440653 4.285962 2.839452 6.164675 1.429084 5.435946 2.468023 7.010755 6.693163 0.000000 8.836949 8.925079 2.448466 4.325937 4.742948 2.816266 3.858845 2.438179 6.107962 2.469441 4.724733 1.406950 6.684439 6.091254 1.430313 0.000000 1.405362 1.259506 9.845903 5.186498 3.811383 6.183663 4.309732 5.757228 2.546885 7.574131 3.797576 6.897023 1.485210 2.490855 8.480269 8.168493 0.000000 1.491900 2.750652 11.733047 6.739818 5.662688 8.014452 6.509690 7.882653 4.263723 9.336430 6.209987 9.137493 3.773997 4.945895 10.427087 10.320787 2.458946 0.000000 2.489619 3.322561 12.347595 7.414784 6.356026 8.665989 7.160132 8.519608 5.004481 9.973574 6.820849 9.746243 4.491371 5.563109 11.049300 10.929686 3.226283 1.531889 0.000000 5.413405 6.657947 5.388404 1.107687 2.193367 2.193944 3.184261 3.182813 3.014099 3.010542 4.454142 4.447890 4.329585 4.900076 4.332681 4.899864 5.485948 6.811156 7.646211 0.000000 5.416142 6.659489 5.387518 1.107697 2.193733 2.194074 3.185171 3.183269 3.014240 3.010258 4.455706 4.448030 4.330778 4.901812 4.332182 4.899583 5.487144 6.807333 7.301330 1.775980 0.000000 2.404867 4.021714 8.018998 2.954943 2.183958 4.331886 3.466555 4.539670 1.093723 5.585765 3.955264 5.929525 2.178558 3.452609 6.772490 6.900477 2.763288 3.808808 4.574614 3.076048 3.075562 0.000000 5.835065 4.954673 6.881993 4.610332 3.467966 4.284651 2.190058 2.949563 3.957252 5.413353 1.095452 3.179899 3.454643 2.175266 5.540862 4.578942 4.665752 7.118003 7.683766 5.321509 5.323297 5.050659 0.000000 8.208436 9.190877 2.692591 2.934949 4.316719 2.178367 4.533650 3.465088 5.569895 1.097213 5.924938 3.952571 6.750262 6.888070 2.191783 3.463875 8.097976 9.646782 10.280179 3.053731 3.053268 5.839791 6.407455 0.000000 7.888663 7.469630 4.615102 4.606930 4.288066 3.459852 2.953117 2.188340 5.414687 3.951250 3.180938 1.095908 5.533420 4.581990 3.456811 2.168806 6.948473 9.306023 9.889320 5.318527 5.318809 6.412749 2.669886 5.048422 0.000000 4.033259 2.535097 9.006905 5.421555 3.912053 5.780138 3.437117 4.790795 3.445838 7.125318 2.185405 5.490122 2.164759 1.095092 7.616494 6.889433 2.652302 5.035291 5.575724 5.977793 5.979946 4.334418 2.524478 7.944331 5.163224 0.000000 9.814864 9.748720 2.675566 5.421815 5.777995 3.913086 4.784632 3.434233 7.119401 3.458763 5.473333 2.173988 7.595345 6.873352 2.185319 1.096902 9.070159 11.289079 11.882806 5.980915 5.980531 7.950789 5.138717 4.364242 2.496798 7.576859 0.000000 10.510761 11.234350 1.015609 5.243699 6.432068 4.054557 6.227198 4.842252 7.784848 2.665804 7.467694 4.567405 8.808965 8.659890 2.105950 3.374649 10.237353 11.977952 12.593215 5.419838 5.419255 8.197539 7.636870 2.473699 5.515324 9.629846 3.688893 0.000000 11.039626 11.412365 1.015634 5.978242 6.868548 4.541234 6.295185 4.828027 8.267039 3.375811 7.321469 4.058471 9.072091 8.647496 2.104977 2.658634 10.550045 12.530321 13.136803 6.314986 6.315014 8.871918 7.236481 3.705477 4.762351 9.502806 2.450288 1.743221 0.000000 2.053664 3.743837 11.965618 6.902056 6.005177 8.272769 7.007853 8.306374 4.633611 9.533931 6.879947 9.619665 4.425338 5.702661 10.707772 10.728522 3.285181 1.102221 2.197482 6.815170 6.933871 3.964830 7.844452 9.733943 9.884030 5.910072 11.735003 12.128919 12.809206 0.000000 2.120531 2.422001 12.208509 7.323730 6.129597 8.504849 6.809559 8.229797 4.757591 9.859249 6.321569 9.409730 4.010602 4.980172 10.872623 10.653643 2.576684 1.104278 2.187406 7.382174 7.524627 4.481902 7.133501 10.247774 9.473290 4.867655 11.576581 12.515671 12.961977 1.810684 0.000000 3.444205 4.126030 13.432762 8.467632 7.432208 9.745415 8.245287 9.612187 6.066503 11.046559 7.873312 10.839184 5.538087 6.581222 12.139187 12.027556 4.202088 2.172762 1.106166 8.645893 8.341370 5.587254 8.712965 11.325858 10.968085 6.511712 12.980719 13.661848 14.229955 2.539785 2.552294 0.000000 2.795486 2.852912 12.268605 7.508258 6.323547 8.629869 6.934128 8.322962 5.034560 9.966679 6.424615 9.458569 4.289225 5.140022 10.941472 10.695870 3.039017 2.179724 1.102724 7.873190 7.432638 4.830560 7.187823 10.373480 9.497325 5.002370 11.594762 12.591326 13.002142 3.108606 2.508578 1.789407 0.000000 2.723368 4.008968 11.982298 7.057862 6.160837 8.357975 7.083323 8.352507 4.878175 9.602268 6.928863 9.619628 4.639065 5.799716 10.732468 10.722970 3.626814 2.184419 1.103779 7.313583 6.790684 4.321913 7.847244 9.826359 9.858415 5.980792 11.704509 12.164353 12.803925 2.552553 3.105389 1.790972 1.795617 0.000000 C16H15NO2 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 0 0 0 0 238.17669999999987 AuxInfo=1/0/N:19,18,14,16,11,12,9,4,10,13,5,6,15,7,8,17,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:34OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s5;s6;s7;s8;s9;s11s13;s3s10;s12s15;s1s2s13;s1;s18;s4;s4;s9;s11;s10;s12;s14;s16;s3;s3;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3450520 0.1433104 0.1314768 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= 10440 NPrTT= 53745 LenC2= 8775 LenP2D= 28443. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 2.87D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 208 208 208 208 208 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -822.547964616827 -822.653006368582 -0.105041751755 -822.696845073769 -0.043838705186 -822.228204406619 0.468640667149 -822.833163666302 -0.604959259683 -822.867952896495 -0.034789230192 -822.871435538707 -0.003482642212 -822.871640699433 -0.000205160726 -822.871667449141 -0.000026749708 -822.871670840557 -0.000003391416 -822.871735797642 -0.000064957085 -822.871735817391 -0.000000019749 -822.871736020037 -0.000000202646 -822.871736110819 -0.000000090782 -822.871736150367 -0.000000039548 -822.871736151242 -0.000000000875 -822.871736151287 -0.000000000045 -822.871736151305 -0.000000000018 -822.871736151 18 8.187637739479e+02 -4.471993946755e+03 1.553063456048e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063847. IVT= 166822 IEndB= 166822 NGot= 402653184 MDV= 106986158 LenX= 106986158 LenY= 106937317 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= 24310 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907179. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 1.41D+03 3.31D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 2.40D+02 2.56D+00. 102 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 8.78D-01 1.12D-01. 102 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 5.49D-04 4.06D-03. 76 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 6.97D-08 2.24D-05. 11 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 7.57D-12 2.47D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 1.86D-15 3.90D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 497 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 397.024 11.302 183.324 -6.522 4.800 88.457 742.263 47.349 406.837 -20.662 16.285 135.727 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2134S 2018-03-16T17:34:22.000+01:00 -18.78932 -18.74193 -14.01607 -10.01255 -9.95777 -9.94604 -9.91405 -9.91248 -9.91240 -9.90922 -9.90862 -9.90774 -9.90407 -9.90348 -9.90304 -9.90281 -9.90200 -9.90195 -9.88515 -0.98801 -0.91090 -0.84794 -0.80422 -0.76306 -0.72398 -0.70025 -0.68479 -0.67285 -0.64874 -0.62496 -0.59468 -0.57291 -0.54287 -0.53040 -0.52584 -0.48677 -0.47802 -0.46735 -0.46265 -0.43887 -0.42099 -0.40983 -0.40001 -0.39426 -0.39149 -0.38342 -0.38052 -0.37465 -0.36370 -0.35790 -0.34966 -0.34053 -0.33746 -0.33434 -0.31952 -0.31453 -0.31067 -0.29475 -0.29149 -0.27972 -0.27819 -0.24143 -0.22693 -0.22419 -0.21752 -0.21398 -0.16875 -0.07623 -0.04327 -0.02572 -0.01823 0.03289 0.05062 0.06405 0.08492 0.09149 0.09502 0.09868 0.10488 0.11113 0.11312 0.13114 0.13527 0.14279 0.14918 0.15568 0.15912 0.16453 0.17302 0.17844 0.18855 0.19629 0.19837 0.20318 0.21096 0.21816 0.22083 0.22506 0.23363 0.24606 0.25263 0.25631 0.25862 0.26640 0.27131 0.27864 0.28496 0.29516 0.29753 0.29985 0.30672 0.31179 0.31599 0.32787 0.33484 0.34147 0.34296 0.34372 0.35772 0.36395 0.36933 0.37938 0.38346 0.38744 0.39266 0.39952 0.40554 0.40592 0.41233 0.41750 0.42889 0.43339 0.44028 0.44391 0.45474 0.45562 0.46016 0.47662 0.48456 0.49984 0.51114 0.52342 0.52884 0.53223 0.55137 0.56505 0.56702 0.57523 0.60224 0.61671 0.62603 0.64819 0.66377 0.67205 0.70489 0.72227 0.73470 0.74292 0.74332 0.76400 0.79864 0.81629 0.81942 0.83168 0.85457 0.87390 0.89026 0.89901 0.91425 0.93044 0.93556 0.95673 0.96654 0.97377 0.99397 1.01107 1.01383 1.02977 1.05201 1.06804 1.09162 1.09486 1.10226 1.10931 1.13098 1.14695 1.15591 1.18277 1.20323 1.20759 1.23626 1.27348 1.29394 1.31282 1.37624 1.42477 1.43842 1.46677 1.47834 1.69385 1.77438 22.26702 22.44135 22.49997 22.50370 22.55951 22.58255 22.62197 22.62675 22.63992 22.66317 22.69028 22.72615 22.74202 22.76720 22.79637 22.82732 31.48684 41.53176 41.57483 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 31 32 33 34 O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.293989 -0.266982 -0.702509 -0.704967 0.290296 0.325447 0.207358 0.182553 -0.542136 -0.646313 -0.398839 -0.376953 0.250976 -0.373107 0.541964 -0.446826 0.153586 -0.255729 -0.667146 0.244977 0.244736 0.280371 0.239971 0.233375 0.237065 0.267213 0.217945 0.308626 0.308343 0.217496 0.232898 0.213580 0.252707 0.224013 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N C C C C C C C C C C C C C C C C -0.293989 -0.266982 -0.085541 -0.215253 0.290296 0.325447 0.207358 0.182553 -0.261765 -0.412937 -0.158867 -0.139888 0.250976 -0.105894 0.541964 -0.228881 0.153586 0.194665 0.023154 0.00000 -1.97588684e+00 -1.21369994e+00 7.70861747e-02 3.97023805e+02 1.13021820e+01 1.83323883e+02 -6.52215954e+00 4.80031350e+00 8.84572891e+01 -2.9725 -0.0007 -0.0005 -0.0004 0.6152 5.8932 34.5155 42.2122 64.3149 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 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|A|A|A|A|A|A|A|A|A|A|A|A 34.5005 42.1557 64.3117 86.2183 100.2306 118.6232 164.3376 174.1991 214.1416 229.1189 242.3522 267.6983 314.2092 351.2344 362.1053 372.7560 378.7446 379.3922 422.5372 437.8276 450.5052 469.0952 518.1312 525.3025 561.8123 590.7669 597.6541 663.2684 691.7629 721.9281 728.4605 729.7922 762.8092 772.5758 810.8915 819.5060 827.5277 853.8656 858.5378 898.8781 912.4510 927.1590 946.2032 971.9769 988.9663 993.3553 1006.2007 1033.2529 1051.4681 1095.3579 1106.8277 1132.4564 1133.8523 1154.4166 1157.3218 1166.6222 1200.6003 1222.5664 1262.0396 1280.5821 1286.9417 1309.4257 1333.5755 1357.5061 1381.8273 1387.0303 1390.5997 1425.9424 1445.2634 1455.1726 1462.7605 1469.5778 1471.7715 1485.1546 1500.5246 1577.8237 1589.3134 1609.2657 1621.5752 1638.3695 1645.3685 2983.1504 2991.6886 3025.8865 3027.4410 3085.9196 3090.7514 3116.6238 3117.0148 3119.6911 3134.2219 3144.5480 3160.5485 3163.8390 3565.3710 3705.9063 4.1921 3.3117 5.6760 4.9500 3.2583 4.5543 4.4036 3.6311 1.4069 2.4953 3.2655 4.0643 3.0097 4.0875 3.6806 2.0113 1.1500 1.8417 2.5919 2.8380 3.8762 5.0031 3.5508 4.1057 5.6379 3.1006 6.2004 5.8620 4.0273 5.4056 3.5778 3.5706 4.7644 3.5446 1.4049 1.5358 3.3911 1.5723 1.5185 3.7633 1.5715 2.7845 1.3861 1.9560 1.3714 6.4429 2.6206 1.4740 3.8928 2.1385 2.2408 1.1511 1.7386 1.6682 1.3699 1.7223 1.6255 1.7424 2.4538 1.1215 1.5373 2.0037 3.5653 1.3086 5.5163 4.3371 1.2394 1.1696 3.2126 1.2196 1.0449 3.1039 4.4352 1.0540 4.3664 7.5792 6.6756 9.2406 7.4583 2.0723 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