Gaussian 09 GINC-KIMIK2064 CBGUSER 000262053 EM64L-G09RevD.01 8-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 258.17139999999984 0 1 AuxInfo=1/0/N:20,18,19,16,17,12,11,15,8,10,9,13,14,7,5,3,4,6,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.2,18.2,19.1/rA:31OO1NN2N2N2NC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s3;s4s8;s4s5;s1s10;s5s8;s2s6s9;s3s6s7;s1;s15;s15;s16;s17;s18s19;s11;s11;s3;s12;s16;s17;s18;s19;s7;s7;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28101.inp" -scrdir="/scratch/" chk=000262053.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 000262053 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 10 11 11 12 15 15 16 16 17 17 18 18 19 19 20 11 15 13 8 14 23 9 10 10 12 13 14 14 29 30 9 12 13 11 21 22 24 16 17 18 25 19 26 20 27 20 28 31 1.4582 1.3803 1.1984 1.4088 1.4274 1.0174 1.3538 1.3601 1.3779 1.3425 1.428 1.3184 1.4106 1.0122 1.0232 1.4202 1.4257 1.5238 1.5118 1.1073 1.109 1.0973 1.3986 1.4112 1.4013 1.0832 1.39 1.0871 1.3948 1.0901 1.4044 1.0901 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 8 8 14 9 10 13 14 14 29 3 3 9 4 4 8 4 4 5 1 1 1 10 10 21 5 5 8 2 2 6 3 3 6 1 1 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 15 14 23 23 10 12 14 29 30 30 9 12 12 8 13 13 5 11 11 10 21 22 21 22 22 8 24 24 6 9 9 6 7 7 16 17 17 18 25 25 19 26 26 20 27 27 20 28 28 19 31 31 117.3665 117.4757 119.3111 121.9977 117.7976 117.7903 123.7175 117.6245 114.23 112.3529 120.6972 122.013 117.2706 121.2309 118.5766 120.1922 124.6252 117.7428 117.6308 103.2988 108.9747 109.0372 111.7472 111.6818 111.7096 121.2463 117.1064 121.647 120.8123 125.2787 113.9 123.8329 115.4424 120.6759 125.6857 112.1562 122.1578 118.0477 122.1302 119.8218 118.3454 119.554 122.1005 120.8749 119.1785 119.9465 120.5906 119.7097 119.6997 119.9836 120.2249 119.7914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 11 11 14 14 23 23 8 8 23 23 10 10 9 9 12 12 10 10 14 14 13 13 29 29 30 30 3 3 12 12 3 3 9 9 4 4 8 8 4 4 4 5 5 5 1 1 17 17 1 1 16 16 15 15 25 25 15 15 26 26 16 16 27 27 17 17 28 28 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 11 11 11 15 15 8 8 8 8 14 14 14 14 9 9 10 10 10 10 12 12 13 13 14 14 14 14 14 14 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 10 21 22 16 17 9 12 9 12 6 7 6 7 8 13 5 11 4 11 8 24 2 9 3 7 3 6 3 6 4 13 4 13 5 24 5 24 2 6 2 6 1 21 22 1 21 22 18 25 18 25 19 26 19 26 20 27 20 27 20 28 20 28 19 31 19 31 18 31 18 31 -178.8408 62.2208 -59.949 -0.7021 179.4844 -2.7043 178.9307 -170.3651 11.2698 5.1887 -172.2773 172.496 -4.9701 0.3621 -179.8447 1.5218 -178.8791 -2.0486 178.352 0.6744 -179.4885 -178.9882 2.0448 -4.9676 172.3718 -42.7409 139.7063 -177.6702 4.7771 179.9942 0.2043 -1.5654 178.6447 179.4402 -0.3895 1.0218 -178.8078 1.5753 -179.5116 -178.6293 0.2838 97.7461 -145.2533 -19.2973 -82.6263 34.3743 160.3303 -179.8185 0.3736 -0.0224 -179.8304 179.8307 -0.3164 0.0096 179.8625 0.0551 -179.9149 179.8676 -0.1023 -0.0287 179.9264 -179.8777 0.0774 -0.0751 -179.9743 179.8947 -0.0045 0.0615 179.9611 -179.8936 0.006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 186 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 31 31 31 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= 10153 NPrTT= 53103 LenC2= 8338 LenP2D= 26968. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 9.21D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00348 0.00731 0.00938 0.01365 0.01492 0.01566 0.01588 0.01649 0.01763 0.01928 0.02004 0.02009 0.02027 0.02072 0.02089 0.02091 0.02103 0.02114 0.02115 0.02129 0.02152 0.02156 0.02689 0.03116 0.05416 0.06798 0.07477 0.10975 0.13595 0.15581 0.15808 0.15999 0.16000 0.16003 0.16023 0.16047 0.16081 0.16135 0.21359 0.22004 0.22113 0.22199 0.23316 0.23429 0.23814 0.24787 0.24982 0.24998 0.25023 0.25030 0.25055 0.26251 0.30009 0.31074 0.32009 0.32755 0.32945 0.33983 0.34802 0.34832 0.35171 0.35228 0.35734 0.37091 0.38445 0.39003 0.40220 0.41087 0.41464 0.42453 0.43316 0.43753 0.44087 0.44769 0.45330 0.45921 0.45959 0.46330 0.47800 0.49715 0.50707 0.52664 0.53670 0.55667 0.59744 0.91049 RFO step: Lambda=-9.77184397D-08. 1 2 3 0.00254617 0.00000229 0.00000000 0.00000162 0.00000132 0.00000132 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 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 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 2.79090 2.65902 2.37405 2.64252 2.65434 1.93264 2.58001 2.57094 2.60389 2.55648 2.68189 2.50584 2.60354 1.92105 1.92377 2.69677 2.68566 2.86620 2.84845 2.09229 2.08834 2.07527 2.67769 2.67889 2.67392 2.06732 2.66125 2.06797 2.66751 2.07106 2.67852 2.07079 2.06919 2.04272 2.08043 2.08180 2.12095 2.05715 2.03886 2.12673 2.16582 2.02538 2.09147 2.08561 2.14405 2.05343 2.10114 2.09635 2.08566 2.18904 2.05287 2.04121 1.85627 1.91281 1.92495 1.92356 1.91057 1.93416 2.12560 2.04091 2.11666 2.12616 2.13882 2.01821 2.16758 2.03570 2.07991 2.17405 2.00759 2.10155 2.08028 2.11687 2.08601 2.08826 2.07134 2.12358 2.10961 2.07892 2.09466 2.10439 2.08323 2.09556 2.08228 2.10051 2.10039 3.10466 1.02557 -1.10840 0.02972 -3.11428 -0.01371 -3.14026 3.12998 0.00343 0.03524 -3.10994 -3.10849 0.02951 0.01634 -3.11569 0.02667 -3.10284 -0.03970 3.08988 0.00946 -3.13816 3.08964 -0.05134 0.00049 -3.13743 0.04290 -3.10209 -3.13319 0.00501 3.11313 -0.03796 -0.04273 3.08937 -3.12694 0.02094 0.02943 -3.10587 0.06053 -3.08168 -3.07159 0.06938 1.75585 -2.45529 -0.32370 -1.37470 0.69735 2.82893 3.14044 0.00572 0.00137 -3.13335 -3.14029 -0.00017 -0.00099 3.13913 -0.00030 -3.13959 3.13455 -0.00475 -0.00047 3.14044 -3.14055 0.00036 -0.00113 -3.14057 3.13814 -0.00130 0.00152 3.14096 -3.13938 0.00006 0.00003 -0.00003 -0.00004 0.00005 -0.00005 0.00001 -0.00004 0.00001 -0.00003 0.00003 -0.00004 0.00003 -0.00001 0.00003 0.00002 -0.00002 -0.00001 0.00007 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00003 0.00001 0.00002 0.00000 0.00001 0.00001 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00004 0.00001 -0.00001 0.00003 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00005 0.00002 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00002 -0.00002 -0.00001 0.00005 -0.00004 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 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0.00028 0.00033 0.00025 -0.00055 -0.00047 0.00040 0.00063 0.00160 0.00183 0.00000 -0.00024 -0.00123 -0.00147 0.00014 -0.00018 0.00035 0.00049 -0.00032 -0.00046 -0.00020 0.00004 0.00083 0.00103 -0.00077 -0.00053 -0.00170 -0.00193 -0.00050 -0.00073 -0.00039 -0.00007 -0.00062 -0.00029 0.00042 0.00017 0.00065 0.00040 -0.00009 -0.00029 -0.00041 -0.00062 -0.00119 -0.00130 -0.00108 -0.00107 -0.00117 -0.00095 0.00002 -0.00007 -0.00006 -0.00015 -0.00002 -0.00005 0.00006 0.00002 0.00002 -0.00001 0.00011 0.00008 -0.00002 -0.00002 0.00002 0.00002 0.00002 -0.00002 0.00005 0.00002 -0.00002 0.00001 -0.00002 0.00002 0.00009 0.00000 -0.00003 0.00004 -0.00007 0.00001 -0.00005 0.00003 -0.00002 0.00004 -0.00008 -0.00002 -0.00002 0.00002 0.00004 -0.00002 -0.00001 0.00018 -0.00006 -0.00003 0.00001 0.00000 0.00005 0.00002 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00004 0.00000 0.00001 0.00010 0.00000 -0.00013 0.00013 0.00001 -0.00002 0.00004 0.00006 -0.00009 -0.00002 0.00000 -0.00002 0.00002 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-0.00229 -0.00244 -0.00209 -0.00243 -0.00258 -0.00223 0.00010 0.00002 0.00002 -0.00006 -0.00014 -0.00012 -0.00006 -0.00004 0.00002 0.00000 0.00010 0.00008 0.00007 0.00001 0.00005 -0.00001 -0.00001 0.00002 0.00001 0.00003 -0.00003 -0.00006 0.00002 0.00000 2.79103 2.65896 2.37408 2.64270 2.65414 1.93265 2.57987 2.57094 2.60382 2.55657 2.68163 2.50604 2.60343 1.92110 1.92381 2.69674 2.68560 2.86645 2.84841 2.09223 2.08834 2.07526 2.67767 2.67896 2.67399 2.06734 2.66129 2.06795 2.66752 2.07108 2.67857 2.07080 2.06921 2.04278 2.08043 2.08152 2.12123 2.05719 2.03884 2.12681 2.16600 2.02528 2.09139 2.08564 2.14395 2.05351 2.10108 2.09650 2.08556 2.18904 2.05294 2.04115 1.85582 1.91290 1.92490 1.92359 1.91080 1.93431 2.12553 2.04088 2.11676 2.12631 2.13866 2.01821 2.16754 2.03601 2.07963 2.17397 2.00759 2.10162 2.08026 2.11683 2.08607 2.08820 2.07135 2.12363 2.10959 2.07899 2.09460 2.10439 2.08324 2.09555 2.08231 2.10045 2.10043 3.10582 1.02691 -1.10726 0.02917 -3.11474 -0.01322 -3.13985 3.13181 0.00518 0.03540 -3.10941 -3.10971 0.02867 0.01637 -3.11572 0.02728 -3.10239 -0.04023 3.08951 0.00927 -3.13817 3.08995 -0.05098 -0.00010 -3.13840 0.04251 -3.10214 -3.13387 0.00467 3.11239 -0.03864 -0.04339 3.08876 -3.12610 0.02159 0.03019 -3.10530 0.06091 -3.08135 -3.07127 0.06966 1.75356 -2.45773 -0.32579 -1.37713 0.69477 2.82670 3.14054 0.00574 0.00138 -3.13342 -3.14043 -0.00029 -0.00105 3.13909 -0.00028 -3.13959 3.13464 -0.00467 -0.00040 3.14045 -3.14050 0.00035 -0.00114 -3.14056 3.13815 -0.00127 0.00148 3.14090 -3.13936 0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000017 0.009710 0.002546 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.143466e-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 1 1 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 10 11 11 12 15 15 16 16 17 17 18 18 19 19 20 11 15 13 8 14 23 9 10 10 12 13 14 14 29 30 9 12 13 11 21 22 24 16 17 18 25 19 26 20 27 20 28 31 1.4769 1.4071 1.2563 1.3984 1.4046 1.0227 1.3653 1.3605 1.3779 1.3528 1.4192 1.326 1.3777 1.0166 1.018 1.4271 1.4212 1.5167 1.5073 1.1072 1.1051 1.0982 1.417 1.4176 1.415 1.094 1.4083 1.0943 1.4116 1.096 1.4174 1.0958 1.095 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 8 8 14 9 10 13 14 14 29 3 3 9 4 4 8 4 4 5 1 1 1 10 10 21 5 5 8 2 2 6 3 3 6 1 1 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 15 14 23 23 10 12 14 29 30 30 9 12 12 8 13 13 5 11 11 10 21 22 21 22 22 8 24 24 6 9 9 6 7 7 16 17 17 18 25 25 19 26 26 20 27 27 20 28 28 19 31 31 117.039 119.1999 119.2786 121.5214 117.8658 116.8183 121.8528 124.0922 116.0459 119.8326 119.4966 122.8449 117.6531 120.3867 120.1118 119.4993 125.423 117.6208 116.9529 106.3567 109.5961 110.2918 110.2119 109.4678 110.8194 121.7878 116.9354 121.276 121.8197 122.5456 115.6347 124.193 116.6368 119.1698 124.5637 115.0263 120.4099 119.1914 121.2877 119.5197 119.6485 118.6791 121.6724 120.8716 119.1133 120.015 120.5728 119.3602 120.067 119.3058 120.3506 120.3435 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D63 D64 D65 D66 D67 D68 D69 D70 15 15 15 11 11 14 14 23 23 8 8 23 23 10 10 9 9 12 12 10 10 14 14 13 13 29 29 30 30 3 3 12 12 3 3 9 9 4 4 8 8 4 4 4 5 5 5 1 1 17 17 1 1 16 16 15 15 25 25 15 15 26 26 16 16 27 27 17 17 28 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 11 11 11 15 15 8 8 8 8 14 14 14 14 9 9 10 10 10 10 12 12 13 13 14 14 14 14 14 14 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 10 21 22 16 17 9 12 9 12 6 7 6 7 8 13 5 11 4 11 8 24 2 9 3 7 3 6 3 6 4 13 4 13 5 24 5 24 2 6 2 6 1 21 22 1 21 22 18 25 18 25 19 26 19 26 20 27 20 27 20 28 20 28 19 31 19 31 18 31 18 177.8841 58.7608 -63.5066 1.7026 -178.4349 -0.7854 -179.9236 179.3344 0.1963 2.0191 -178.1867 -178.1036 1.6907 0.9364 -178.5161 1.5281 -177.7799 -2.2749 177.0373 0.542 -179.8034 177.0233 -2.9413 0.0282 -179.7612 2.4581 -177.7367 -179.5183 0.2868 178.3695 -2.1747 -2.448 177.0078 -179.1606 1.1997 1.6863 -177.9534 3.4682 -176.5674 -175.9891 3.9752 100.6028 -140.6775 -18.5468 -78.7646 39.9551 162.0859 179.934 0.3278 0.0784 -179.5278 -179.9256 -0.0096 -0.0569 179.8591 -0.017 -179.8853 179.5962 -0.2721 -0.0266 179.9338 -179.94 0.0204 -0.0649 -179.9417 179.8022 -0.0745 0.087 179.9637 -179.8731 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 258.17139999999984 AuxInfo=1/0/N:20,18,19,16,17,12,11,15,8,10,9,13,14,7,5,3,4,6,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.2,18.2,19.1/rA:31OO1NN2N2N2NC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s3;s4s8;s4s5;s1s10;s5s8;s2s6s9;s3s6s7;s1;s15;s15;s16;s17;s18s19;s11;s11;s3;s12;s16;s17;s18;s19;s7;s7;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.730935 0.000000 6.128286 4.104690 0.000000 3.174203 2.871429 3.699362 0.000000 3.039908 5.080773 3.703602 2.424491 0.000000 6.670929 2.286607 2.423086 3.712755 5.056128 0.000000 8.219827 4.654908 2.399492 5.550366 6.067562 2.371834 0.000000 4.770191 3.667583 1.408778 2.417349 2.412578 2.817707 3.679803 0.000000 4.308275 2.422316 2.458542 1.353809 2.775270 2.474791 4.198107 1.420209 0.000000 2.329422 4.227945 4.133169 1.360082 1.377906 4.798109 6.306118 2.724479 2.323789 0.000000 1.458241 5.174125 5.644756 2.459600 2.473118 6.149546 7.792292 4.236068 3.700344 1.511791 0.000000 4.198636 4.848237 2.479288 2.777765 1.342456 4.243017 4.874404 1.425731 2.430069 2.329310 3.701495 0.000000 5.496474 1.198386 2.907662 2.475576 4.298978 1.428027 3.708455 2.552609 1.523839 3.720265 4.932861 3.839615 0.000000 6.904299 3.494610 1.427449 4.146680 4.836326 1.318382 1.410623 2.424432 2.793367 4.946987 6.418882 3.754612 2.422301 0.000000 1.380333 6.831503 7.508028 4.429889 4.325551 7.965166 9.577698 6.149305 5.631876 3.637268 2.425352 5.537859 6.736006 8.260023 0.000000 2.472552 7.477387 8.421433 5.122797 5.096349 8.793231 10.523788 7.022633 6.424060 4.337891 2.870940 6.391990 7.491064 9.160121 1.398555 0.000000 2.316473 7.554611 8.121068 5.335324 5.167922 8.599782 10.093924 6.848250 6.405653 4.624804 3.666285 6.253100 7.447529 8.853171 1.411196 2.459344 0.000000 3.708731 8.712382 9.773433 6.475328 6.438022 10.108942 11.854586 8.382925 7.775313 5.721804 4.269428 7.732480 8.793786 10.500283 2.400585 1.401348 2.808904 0.000000 3.602221 8.769938 9.510294 6.634425 6.485946 9.934625 11.470751 8.230524 7.751760 5.931443 4.826231 7.611034 8.748790 10.228200 2.405488 2.815825 1.390038 2.424012 0.000000 4.148672 9.296269 10.262879 7.128991 7.036128 10.626231 12.288719 8.917161 8.359775 6.397227 5.073660 8.267501 9.357714 10.984482 2.774968 2.432138 2.427266 1.394796 1.404437 0.000000 2.098217 6.092164 6.150107 3.327168 2.652286 6.917441 8.410312 4.764032 4.455720 2.179904 1.107263 3.969061 5.774959 7.064176 2.723746 2.842511 4.017071 4.185819 5.040454 5.114173 0.000000 2.100300 4.896239 6.144910 2.587568 3.387888 6.244153 8.127131 4.764303 3.932025 2.180398 1.108973 4.493730 4.908267 6.722096 2.709077 2.820805 4.003533 4.161978 5.022241 5.091993 1.834197 0.000000 6.620080 5.113408 1.017387 4.511385 4.022006 3.333248 2.606766 2.103105 3.367673 4.722444 6.213384 2.689711 3.916667 2.147500 7.989965 8.944362 8.534470 10.278786 9.919983 10.719666 6.611733 6.835111 0.000000 4.965390 5.829428 2.760596 3.874510 2.085338 4.920676 5.061968 2.208721 3.443567 3.315985 4.557848 1.097295 4.753076 4.173712 6.243673 7.106193 6.874436 8.404098 8.203218 8.891476 4.645763 5.438576 2.551529 0.000000 2.787327 7.225984 8.238428 4.874356 4.914311 8.575804 10.356244 6.830186 6.198433 4.106671 2.598421 6.220836 7.256946 8.967405 2.177316 1.083207 3.448238 2.155662 3.898958 3.408751 2.388598 2.365315 8.797994 6.961749 0.000000 2.490315 7.320094 7.633721 5.210337 4.992136 8.171069 9.518994 6.455584 6.111738 4.574750 3.947657 5.912621 7.127172 8.352776 2.164880 3.432382 1.087119 3.895658 2.172576 3.425203 4.426331 4.417152 7.993715 6.486019 4.334038 0.000000 4.613502 9.355284 10.550779 7.173222 7.174433 10.838294 12.643644 9.146577 8.503054 6.437512 4.936935 8.493109 9.493553 11.267336 3.389562 2.154434 3.898987 1.090092 3.412340 2.156793 4.727528 4.702196 11.077729 9.166006 2.471516 4.985743 0.000000 4.465808 9.456328 10.121123 7.433086 7.256756 10.554500 12.004753 8.903760 8.471105 6.772179 5.782046 8.302228 9.425683 10.820143 3.398937 3.905934 2.150036 3.409165 1.090147 2.162866 6.034817 6.017281 10.487011 8.843005 4.989025 2.508157 4.308927 0.000000 8.730856 5.459807 2.642702 6.107228 6.321180 3.187002 1.012223 4.026340 4.765568 6.728483 8.235530 5.050980 4.461840 2.082926 10.106046 11.024053 10.662809 12.375764 12.050112 12.847434 8.746289 8.635420 2.544322 5.050427 10.814526 10.102537 13.145993 12.603778 0.000000 8.857045 4.681402 3.302688 6.073621 6.881331 2.512669 1.023209 4.469897 4.742467 6.973621 8.422520 5.753481 3.937540 2.054636 10.190881 11.116536 10.701709 12.434547 12.061096 12.869877 9.103324 8.651278 3.618005 6.026660 10.939672 10.132198 13.210291 12.586695 1.690958 0.000000 5.234564 10.304241 11.344104 8.199721 8.109596 11.682395 13.357080 10.001971 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4.255929 4.843609 1.421191 2.436986 2.326119 3.693194 0.000000 5.614148 1.256294 2.864701 2.498445 4.314859 1.419196 3.652952 2.543352 1.516730 3.735269 4.951726 3.830844 0.000000 6.966087 3.541990 1.404614 4.151172 4.841036 1.326035 1.377733 2.417607 2.786363 4.942499 6.410671 3.742287 2.399748 0.000000 1.407094 7.002744 7.570031 4.540564 4.342203 8.106718 9.670168 6.225698 5.752177 3.707064 2.459777 5.576510 6.901001 8.359540 0.000000 2.500000 7.566347 8.443180 5.175560 5.086977 8.880312 10.557607 7.055568 6.487973 4.365513 2.886422 6.400160 7.591952 9.210000 1.416974 0.000000 2.382685 7.866880 8.282867 5.539167 5.243162 8.863638 10.320779 7.020376 6.632229 4.762186 3.732455 6.365048 7.738697 9.070164 1.417609 2.459874 0.000000 3.764634 8.852492 9.828057 6.560806 6.444716 10.241692 11.935567 8.446649 7.875674 5.772090 4.300471 7.761814 8.942019 10.591851 2.442491 1.414980 2.824697 0.000000 3.685894 9.104226 9.686587 6.844905 6.563728 10.222210 11.722758 8.412628 7.989326 6.071478 4.901353 7.728569 9.061168 10.466138 2.442946 2.831498 1.408275 2.441372 0.000000 4.234216 9.556478 10.394535 7.293357 7.089057 10.857790 12.476419 9.055315 8.546100 6.505732 5.139729 8.353078 9.609768 11.168766 2.830499 2.458558 2.454152 1.411587 1.417411 0.000000 2.122241 6.042864 6.121606 3.289966 2.637030 6.906221 8.349325 4.740947 4.433188 2.156646 1.107193 3.957416 5.751897 7.031597 2.737218 2.826074 4.051665 4.173212 5.075183 5.134444 0.000000 2.129427 4.843668 6.093621 2.537546 3.358648 6.224274 8.055180 4.725674 3.895716 2.145602 1.105100 4.460636 4.888531 6.679750 2.781199 2.878022 4.100282 4.234018 5.134711 5.199300 1.821232 0.000000 6.686396 5.141518 1.022708 4.514032 4.031386 3.328823 2.582344 2.097658 3.364611 4.720078 6.206487 2.686358 3.886739 2.126249 8.079102 8.981804 8.736734 10.351135 10.135688 10.879839 6.584593 6.792207 0.000000 4.981801 5.848684 2.759968 3.876617 2.093353 4.926884 5.027423 2.201439 3.448485 3.314996 4.552382 1.098185 4.737499 4.154168 6.264077 7.104509 6.957617 8.418690 8.291547 8.953563 4.644858 5.412126 2.541891 0.000000 2.792387 7.197265 8.194900 4.844958 4.868890 8.573221 10.298762 6.797172 6.179249 4.076127 2.579384 6.183321 7.257960 8.936322 2.194242 1.093981 3.458193 2.173567 3.925361 3.443010 2.345313 2.377400 8.761264 6.925878 0.000000 2.557488 7.706599 7.850773 5.465918 5.105335 8.497093 9.817204 6.682890 6.397613 4.751789 4.030458 6.069086 7.483041 8.631756 2.167053 3.440540 1.094321 3.918757 2.190692 3.455486 4.484312 4.522226 8.261666 6.607775 4.350459 0.000000 4.662057 9.431360 10.566452 7.215444 7.157015 10.922029 12.671930 9.171603 8.557801 6.456089 4.951173 8.492923 9.588623 11.312944 3.432460 2.170784 3.920642 1.095960 3.437407 2.177488 4.696513 4.754231 11.104300 9.155422 2.487246 5.014641 0.000000 4.549418 9.850209 10.332364 7.672112 7.347837 10.890842 12.314425 9.116843 8.744563 6.928730 5.862416 8.439646 9.787097 11.103937 3.433495 3.927299 2.167328 3.436694 1.095815 2.183169 6.075853 6.134973 10.745653 8.947206 5.021171 2.520249 4.346880 0.000000 8.688401 5.601466 2.610646 6.133888 6.287625 3.274983 1.016577 4.002262 4.787486 6.715736 8.218474 4.990472 4.512190 2.121719 10.092660 11.018130 10.699957 12.393246 12.107940 12.900756 8.730541 8.623979 2.409114 4.950231 10.785408 10.154598 13.150754 12.669916 0.000000 8.926651 4.714986 3.276270 6.066722 6.875092 2.482992 1.018013 4.451684 4.721123 6.958702 8.404897 5.730418 3.900987 2.041126 10.306582 11.173038 10.956200 12.542270 12.345491 13.089202 9.053935 8.595858 3.592015 5.995831 10.900330 10.457185 13.264031 12.932506 1.760520 0.000000 5.328843 10.581950 11.487994 8.372062 8.167131 11.931854 13.564660 10.150089 9.632556 7.594715 6.212367 9.435902 10.674422 12.258066 3.925469 3.450225 3.445859 2.180260 2.185434 1.094970 6.161312 6.228512 11.967131 10.015046 4.344570 4.363669 2.513096 2.519590 13.989484 14.170638 0.000000 1.0661687 0.1238344 0.1186748 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= 207 207 207 207 207 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 10153 NPrTT= 53103 LenC2= 8278 LenP2D= 26804. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 9.65D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 206 206 206 206 206 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -924.656610807921 -923.964189369958 0.692421437964 -924.667951770028 -0.703762400070 -924.964582362438 -0.296630592410 -924.973981716812 -0.009399354374 -924.989329976057 -0.015348259245 -924.990505920201 -0.001175944144 -924.990704704490 -0.000198784289 -924.990803989176 -0.000099284686 -924.990853313992 -0.000049324815 -924.990873588318 -0.000020274327 -924.990877044787 -0.000003456469 -924.990841938733 0.000035106054 -924.990841994594 -0.000000055861 -924.990842258643 -0.000000264050 -924.990842402733 -0.000000144089 -924.990842433535 -0.000000030803 -924.990842435238 -0.000000001703 -924.990842435327 -0.000000000089 -924.990842435326 0.000000000001 -924.990842435 20 9.213085831612e+02 -4.921153920331e+03 1.693176235504e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 402653184 MDV= 96116176 LenX= 96116176 LenY= 96066451 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.95075545e+00 -2.69570636e+00 3.76839246e-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 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.011023254 -0.001741513 0.003026416 0.026355897 0.074019603 -0.026051439 0.002865098 0.020158789 -0.002057375 0.010993799 -0.001100269 -0.002037846 0.012054161 -0.000596623 -0.002197527 -0.008668671 -0.002011557 0.006506774 0.009233253 0.006130738 -0.013335622 -0.008675655 -0.010618073 0.000993583 -0.007359156 0.008195751 0.001408568 -0.003718069 -0.000227295 -0.009841877 -0.004796038 -0.000214738 0.001511121 -0.006211359 0.003548213 0.001680045 -0.024199202 -0.075549125 0.024195608 -0.001411700 -0.008629002 0.004905454 -0.003177714 -0.000534274 0.013400602 -0.000632162 -0.000131764 -0.003381533 0.001551926 0.000262416 -0.001549009 0.005863482 0.000632854 -0.009121829 0.006505453 0.001299115 0.010092648 0.010246351 0.001699397 0.001889523 -0.002822217 0.000352361 -0.002259367 -0.004321211 -0.003166560 -0.001353051 -0.002752027 -0.003168683 0.002324622 -0.000799144 -0.000228978 0.000014266 -0.003597931 -0.000792552 -0.006251592 -0.003553558 -0.000500968 0.002397341 0.002381191 0.000295417 -0.003223983 0.001665182 0.000403734 0.003646278 -0.002880020 -0.012390148 0.002682345 0.005102091 0.003665157 0.001839615 0.005781205 0.000938575 0.000147241 0.075549125 0.013353955 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -925.003656456990 -925.003694532184 -0.000038075194 -925.003694109485 0.000000422699 -925.003694764075 -0.000000654590 -925.003694899632 -0.000000135557 -925.003694920830 -0.000000021199 -925.003694921922 -0.000000001091 -925.003694921968 -0.000000000046 -925.003694921969 -0.000000000001 -925.003694922 9 9.208026237696e+02 -4.902205304920e+03 1.684055990480e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 402653184 MDV= 96116176 LenX= 96116176 LenY= 96066451 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= 24753 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 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 -18.788548 -18.738082 -14.094795 -14.058363 -14.035229 -14.030036 -14.002667 -10.057365 -10.006719 -10.004184 -9.990533 -9.981570 -9.980514 -9.959442 -9.958582 -9.903720 -9.902476 -9.901679 -9.897497 -9.895952 -0.974105 -0.964540 -0.941368 -0.932485 -0.878418 -0.844074 -0.832309 -0.769865 -0.754904 -0.692297 -0.671942 -0.653983 -0.651993 -0.623386 -0.605826 -0.567999 -0.551898 -0.544994 -0.532371 -0.514675 -0.499197 -0.481538 -0.477337 -0.472484 -0.445343 -0.434179 -0.432108 -0.414449 -0.401791 -0.395299 -0.390838 -0.375566 -0.367995 -0.358523 -0.352460 -0.331626 -0.327336 -0.317658 -0.309023 -0.300735 -0.280728 -0.271838 -0.268563 -0.247188 -0.240623 -0.228421 -0.221762 -0.216891 -0.200025 -0.188529 -0.115651 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0.25646 1.15983 0.83023 0.89904 0.73869 1.02535 1.06225 0.82053 0.06824 0.12883 0.22669 1.15966 0.83044 0.87954 0.71165 1.02667 1.01063 0.92499 0.14885 0.09145 0.25068 1.15905 0.83138 0.81962 0.73093 0.97302 1.01593 1.17047 0.21768 0.22424 0.47583 1.17432 0.81400 0.76501 0.27779 0.83097 0.95416 0.81241 -0.05785 -0.10637 0.17005 1.17436 0.81389 0.76473 0.43829 0.88205 0.90622 0.79395 0.04987 0.05178 0.20399 1.17441 0.81398 0.77953 0.37157 0.92202 0.83904 0.78221 -0.01223 0.16701 0.20187 1.17435 0.81406 0.74405 0.67997 0.84491 0.99095 0.77608 0.10421 0.18742 0.07847 1.17435 0.81411 0.76436 0.49375 0.87166 0.94395 0.78950 0.14957 0.18062 0.21033 1.17450 0.81399 0.78806 0.27568 0.85773 0.87308 0.76890 0.16766 0.11656 0.15764 1.17443 0.81440 0.78489 0.16717 0.84524 0.87366 0.81234 0.04939 0.18556 0.14817 1.17448 0.81406 0.77945 0.29192 0.75604 0.80782 0.96301 -0.03133 0.18920 -0.11175 1.17432 0.81419 0.74781 0.52103 0.91711 0.80408 0.91698 0.00766 0.28186 0.14868 1.17435 0.81413 0.75077 0.54368 0.92117 0.78648 0.91844 0.06723 0.24586 0.14781 1.17442 0.81412 0.75452 0.53589 0.91131 0.75398 0.93474 0.03625 0.24181 0.07186 1.17443 0.81417 0.75744 0.51245 0.91226 0.75292 0.93456 -0.00150 0.24546 0.09586 1.17439 0.81421 0.75256 0.52576 0.93213 0.77675 0.90297 0.15131 0.25301 -0.02766 0.50986 0.27143 0.50967 0.24778 0.49152 0.19966 0.51360 0.23728 0.51724 0.23382 0.51183 0.23962 0.51624 0.26115 0.51607 0.25804 0.49205 0.19036 0.48107 0.15480 0.51585 0.25739 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 O O N N N N N C C C C C C C C C C C C C H H H H H H H H H H H -0.269966 -0.180141 -0.446904 0.043415 0.040328 -0.034563 -0.618150 0.365490 -0.079133 -0.039410 -0.394467 -0.392199 0.006200 0.144746 0.367090 -0.333722 -0.369922 -0.228902 -0.198052 -0.255420 0.218714 0.242549 0.308823 0.249116 0.248939 0.248556 0.222608 0.225889 0.317595 0.364133 0.226761 0.00000 -2.11644126e+00 -2.97438674e+00 9.02003142e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.3795 -7.5601 2.2927 9.5577 -67.2883 -128.2190 -108.2001 32.7075 -18.8324 1.5181 33.9475 -26.9832 -6.9643 32.7075 -18.8324 1.5181 -244.3252 -47.8326 20.8670 -14.3141 -107.2950 95.0131 22.7368 -4.6578 28.5894 5.0067 -7532.5722 -941.2138 -530.1344 615.4675 -530.8528 217.5840 69.6043 16.1673 60.1688 -1967.9811 -1637.8023 -253.5925 -26.0547 -80.9585 38.4246 0 -925.0036949 8.445E-9 3.381E-5 25.2391625,-20.0613512,-5.1778113,24.3172154,-14.0014239,1.1286973 C01 [X(C13H11N5O2)] -2.1164413 -2.9743867 0.9020031 @ 0.000022104 -0.000005831 0.000025938 0.000011655 -0.000039944 0.000014501 -0.000108668 0.000051319 -0.000011103 -0.000047690 -0.000013821 0.000022986 0.000039560 0.000029045 -0.000025412 0.000048931 0.000008114 -0.000035674 0.000041675 0.000013595 -0.000043060 0.000067634 0.000025796 -0.000023138 0.000090182 -0.000046873 -0.000015459 0.000020982 -0.000019497 0.000048799 -0.000012566 -0.000003134 -0.000076377 -0.000056688 -0.000015172 -0.000012518 -0.000112272 0.000111607 0.000014447 0.000015421 -0.000095913 0.000031050 -0.000039497 0.000007044 -0.000008773 -0.000027492 -0.000000507 0.000005346 0.000004843 0.000002297 0.000036480 0.000025955 0.000005337 -0.000005695 -0.000009247 -0.000004879 0.000022338 0.000011484 0.000001735 -0.000014194 -0.000006724 0.000003470 0.000014373 0.000008713 -0.000000354 -0.000001329 0.000036892 -0.000015623 0.000016215 0.000004680 -0.000001793 -0.000005045 -0.000009933 0.000001460 -0.000005370 -0.000007562 -0.000002074 -0.000001273 0.000008549 0.000005322 -0.000000579 0.000004670 -0.000001172 0.000004983 -0.000022065 -0.000021320 0.000024457 -0.000011167 0.000018448 0.000003685 0.000007643 0.000003318 -0.000000599 258.17139999999984 AuxInfo=1/0/N:20,18,19,16,17,12,11,15,8,10,9,13,14,7,5,3,4,6,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.2,18.2,19.1/rA:31OO1NN2N2N2NC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s3;s4s8;s4s5;s1s10;s5s8;s2s6s9;s3s6s7;s1;s15;s15;s16;s17;s18s19;s11;s11;s3;s12;s16;s17;s18;s19;s7;s7;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000262053 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H11N5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.17139999999984 0 1 AuxInfo=1/0/N:20,18,19,16,17,12,11,15,8,10,9,13,14,7,5,3,4,6,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.2,18.2,19.1/rA:31OO1NN2N2N2NC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s3;s4s8;s4s5;s1s10;s5s8;s2s6s9;s3s6s7;s1;s15;s15;s16;s17;s18s19;s11;s11;s3;s12;s16;s17;s18;s19;s7;s7;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-680.inp" -scrdir="/scratch/" chk=000262053-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 000262053 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000127 0.000040 0.092656 0.030652 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.599730e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1372.3430067850 222 524 222 70 70 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 31 31 31 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 0 258.17139999999984 AuxInfo=1/0/N:20,18,19,16,17,12,11,15,8,10,9,13,14,7,5,3,4,6,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.2,18.2,19.1/rA:31OO1NN2N2N2NC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s3;s4s8;s4s5;s1s10;s5s8;s2s6s9;s3s6s7;s1;s15;s15;s16;s17;s18s19;s11;s11;s3;s12;s16;s17;s18;s19;s7;s7;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.852580 0.000000 6.163399 4.120051 0.000000 3.257725 2.880907 3.689018 0.000000 3.054472 5.105571 3.710693 2.433656 0.000000 6.767608 2.339335 2.413455 3.738559 5.087370 0.000000 8.272232 4.670767 2.367762 5.527719 6.051014 2.331822 0.000000 4.823240 3.697459 1.398363 2.423141 2.423948 2.835024 3.650474 0.000000 4.397105 2.434934 2.440712 1.365282 2.798709 2.485378 4.163174 1.427071 0.000000 2.388947 4.237337 4.121169 1.360485 1.377918 4.819219 6.277292 2.723256 2.334794 0.000000 1.476883 5.175444 5.627251 2.454476 2.460390 6.167828 7.759466 4.229724 3.706509 1.507332 0.000000 4.227050 4.867365 2.476074 2.778945 1.352832 4.255929 4.843609 1.421191 2.436986 2.326119 3.693194 0.000000 5.614148 1.256295 2.864700 2.498445 4.314859 1.419196 3.652951 2.543351 1.516730 3.735270 4.951726 3.830844 0.000000 6.966086 3.541990 1.404613 4.151171 4.841036 1.326035 1.377733 2.417606 2.786363 4.942499 6.410670 3.742286 2.399747 0.000000 1.407094 7.002744 7.570030 4.540564 4.342203 8.106718 9.670167 6.225698 5.752177 3.707064 2.459777 5.576510 6.901001 8.359539 0.000000 2.500000 7.566346 8.443180 5.175560 5.086977 8.880312 10.557607 7.055568 6.487972 4.365512 2.886422 6.400160 7.591952 9.209999 1.416974 0.000000 2.382685 7.866880 8.282867 5.539167 5.243162 8.863638 10.320779 7.020376 6.632228 4.762185 3.732454 6.365048 7.738697 9.070164 1.417609 2.459874 0.000000 3.764635 8.852493 9.828057 6.560806 6.444717 10.241693 11.935567 8.446649 7.875674 5.772090 4.300472 7.761814 8.942020 10.591851 2.442492 1.414980 2.824697 0.000000 3.685894 9.104226 9.686586 6.844905 6.563728 10.222210 11.722758 8.412628 7.989326 6.071477 4.901353 7.728569 9.061168 10.466138 2.442946 2.831498 1.408275 2.441372 0.000000 4.234216 9.556478 10.394536 7.293358 7.089057 10.857791 12.476419 9.055316 8.546100 6.505732 5.139729 8.353079 9.609769 11.168766 2.830500 2.458558 2.454152 1.411588 1.417410 0.000000 2.122241 6.042864 6.121606 3.289966 2.637030 6.906221 8.349325 4.740947 4.433188 2.156646 1.107193 3.957416 5.751897 7.031597 2.737218 2.826075 4.051664 4.173212 5.075183 5.134444 0.000000 2.129427 4.843668 6.093620 2.537546 3.358648 6.224274 8.055180 4.725674 3.895715 2.145602 1.105101 4.460635 4.888531 6.679749 2.781199 2.878022 4.100282 4.234019 5.134711 5.199301 1.821233 0.000000 6.686396 5.141518 1.022708 4.514031 4.031386 3.328822 2.582344 2.097658 3.364611 4.720079 6.206486 2.686359 3.886738 2.126248 8.079102 8.981804 8.736734 10.351136 10.135688 10.879839 6.584593 6.792207 0.000000 4.981800 5.848685 2.759968 3.876616 2.093353 4.926884 5.027423 2.201439 3.448485 3.314996 4.552381 1.098185 4.737498 4.154168 6.264077 7.104508 6.957616 8.418690 8.291547 8.953563 4.644857 5.412126 2.541892 0.000000 2.792387 7.197265 8.194900 4.844958 4.868890 8.573221 10.298762 6.797172 6.179249 4.076126 2.579384 6.183321 7.257960 8.936322 2.194242 1.093981 3.458193 2.173567 3.925361 3.443010 2.345313 2.377401 8.761264 6.925877 0.000000 2.557488 7.706600 7.850773 5.465918 5.105335 8.497093 9.817204 6.682890 6.397612 4.751789 4.030458 6.069086 7.483042 8.631756 2.167053 3.440540 1.094322 3.918757 2.190691 3.455486 4.484312 4.522226 8.261666 6.607775 4.350459 0.000000 4.662058 9.431359 10.566451 7.215444 7.157015 10.922029 12.671930 9.171603 8.557800 6.456088 4.951173 8.492923 9.588623 11.312943 3.432461 2.170784 3.920641 1.095960 3.437408 2.177489 4.696513 4.754231 11.104300 9.155421 2.487245 5.014641 0.000000 4.549418 9.850209 10.332364 7.672112 7.347837 10.890842 12.314425 9.116842 8.744562 6.928729 5.862415 8.439646 9.787097 11.103936 3.433495 3.927299 2.167328 3.436694 1.095815 2.183169 6.075853 6.134972 10.745653 8.947206 5.021170 2.520248 4.346880 0.000000 8.688401 5.601466 2.610646 6.133888 6.287625 3.274982 1.016577 4.002262 4.787487 6.715736 8.218473 4.990472 4.512189 2.121719 10.092659 11.018130 10.699957 12.393246 12.107940 12.900757 8.730541 8.623979 2.409114 4.950231 10.785408 10.154598 13.150754 12.669916 0.000000 8.926650 4.714986 3.276270 6.066721 6.875092 2.482991 1.018014 4.451684 4.721123 6.958702 8.404896 5.730418 3.900986 2.041126 10.306581 11.173038 10.956200 12.542271 12.345491 13.089202 9.053935 8.595857 3.592015 5.995832 10.900330 10.457185 13.264030 12.932506 1.760520 0.000000 5.328844 10.581951 11.487994 8.372062 8.167131 11.931855 13.564660 10.150090 9.632556 7.594715 6.212367 9.435902 10.674422 12.258066 3.925470 3.450226 3.445859 2.180260 2.185435 1.094970 6.161312 6.228513 11.967131 10.015046 4.344570 4.363669 2.513097 2.519590 13.989485 14.170639 0.000000 C13H11N5O2 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 0 258.17139999999984 AuxInfo=1/0/N:20,18,19,16,17,12,11,15,8,10,9,13,14,7,5,3,4,6,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.2,18.2,19.1/rA:31OO1NN2N2N2NC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s3;s4s8;s4s5;s1s10;s5s8;s2s6s9;s3s6s7;s1;s15;s15;s16;s17;s18s19;s11;s11;s3;s12;s16;s17;s18;s19;s7;s7;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0661688 0.1238344 0.1186748 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= 10153 NPrTT= 53103 LenC2= 8278 LenP2D= 26804. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 9.65D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 206 206 206 206 206 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -924.672272274626 -923.932842590904 0.739429683722 -924.693318829225 -0.760476238322 -924.971603260326 -0.278284431100 -924.981183005734 -0.009579745408 -925.001943896732 -0.020760890998 -925.003160070381 -0.001216173649 -925.003476309597 -0.000316239216 -925.003603456873 -0.000127147276 -925.003663782014 -0.000060325141 -925.003689529014 -0.000025747000 -925.003693557141 -0.000004028127 -925.003698468990 -0.000004911848 -925.003698092228 0.000000376762 -925.003698713881 -0.000000621653 -925.003698792353 -0.000000078472 -925.003698834483 -0.000000042130 -925.003698836300 -0.000000001817 -925.003698836470 -0.000000000171 -925.003698836483 -0.000000000013 -925.003698836483 0.000000000001 -925.003698836 21 9.208026608132e+02 -4.902205521837e+03 1.684056155403e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082045. IVT= 169492 IEndB= 169492 NGot= 402653184 MDV= 96115812 LenX= 96115812 LenY= 96066087 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= 24753 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311921985. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.11D-14 1.04D-09 XBig12= 5.86D+02 1.17D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.11D-14 1.04D-09 XBig12= 2.14D+02 3.81D+00. 93 vectors produced by pass 2 Test12= 1.11D-14 1.04D-09 XBig12= 1.07D+00 1.14D-01. 93 vectors produced by pass 3 Test12= 1.11D-14 1.04D-09 XBig12= 9.45D-04 3.56D-03. 82 vectors produced by pass 4 Test12= 1.11D-14 1.04D-09 XBig12= 2.03D-07 3.41D-05. 17 vectors produced by pass 5 Test12= 1.11D-14 1.04D-09 XBig12= 2.09D-11 3.93D-07. 3 vectors produced by pass 6 Test12= 1.11D-14 1.04D-09 XBig12= 4.86D-15 7.05D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 474 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 298.460 13.783 153.866 -14.401 -9.054 120.589 492.269 52.562 374.823 -41.525 -26.819 229.036 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1856.300S Thu Mar 8 00:36:24 2018 -18.78855 -18.73808 -14.09480 -14.05837 -14.03522 -14.03004 -14.00267 -10.05737 -10.00671 -10.00418 -9.99053 -9.98156 -9.98051 -9.95944 -9.95858 -9.90372 -9.90247 -9.90168 -9.89750 -9.89595 -0.97411 -0.96454 -0.94136 -0.93248 -0.87842 -0.84407 -0.83231 -0.76987 -0.75490 -0.69230 -0.67194 -0.65398 -0.65199 -0.62339 -0.60582 -0.56800 -0.55190 -0.54499 -0.53237 -0.51467 -0.49920 -0.48154 -0.47734 -0.47248 -0.44534 -0.43418 -0.43211 -0.41445 -0.40179 -0.39530 -0.39084 -0.37556 -0.36799 -0.35852 -0.35246 -0.33162 -0.32734 -0.31766 -0.30902 -0.30073 -0.28073 -0.27184 -0.26856 -0.24719 -0.24062 -0.22842 -0.22176 -0.21689 -0.20002 -0.18853 -0.11564 -0.09007 -0.05176 -0.03299 -0.02049 -0.00400 0.00094 0.03877 0.06663 0.06895 0.08607 0.09290 0.10155 0.10872 0.10994 0.11794 0.13662 0.14218 0.14662 0.15122 0.15476 0.16133 0.16480 0.17815 0.18383 0.19619 0.20461 0.21463 0.21800 0.21934 0.22266 0.23149 0.25143 0.25442 0.25717 0.26749 0.27183 0.27700 0.28401 0.28561 0.30058 0.30873 0.31066 0.31459 0.31967 0.32839 0.33968 0.34228 0.34978 0.35720 0.36793 0.37018 0.37212 0.37596 0.38071 0.38111 0.38715 0.39656 0.40669 0.41339 0.41551 0.42032 0.43253 0.44381 0.45039 0.45356 0.46109 0.46428 0.48250 0.48445 0.49299 0.49956 0.50108 0.51521 0.52554 0.55531 0.56652 0.57310 0.60642 0.61706 0.62882 0.63513 0.63740 0.64492 0.65082 0.65957 0.66730 0.67791 0.69018 0.71443 0.72038 0.75872 0.77090 0.79014 0.79340 0.81159 0.82619 0.82766 0.84878 0.87068 0.87919 0.89522 0.89748 0.90037 0.91773 0.92674 0.94363 0.96274 0.99577 0.99906 1.01065 1.03170 1.05795 1.07003 1.08939 1.10605 1.11303 1.12897 1.18006 1.21243 1.22441 1.27643 1.28003 1.31490 1.36530 1.40134 1.41266 1.41987 1.46984 1.49636 1.71481 1.80456 22.27825 22.32481 22.39223 22.45733 22.51216 22.53433 22.55855 22.57649 22.62277 22.63521 22.65970 22.67819 22.77496 31.40645 31.45398 31.48171 31.51473 31.52667 41.56543 41.56617 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 O O N N N N N C C C C C C C C C C C C C H H H H H H H H H H H -0.269985 -0.180135 -0.446801 0.043407 0.040282 -0.034524 -0.618030 0.365481 -0.079100 -0.039352 -0.394397 -0.392179 0.006122 0.144563 0.367068 -0.333763 -0.369858 -0.228895 -0.198080 -0.255415 0.218692 0.242522 0.308826 0.249076 0.248946 0.248543 0.222605 0.225900 0.317590 0.364132 0.226759 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 20 O O N N N N N C C C C C C C C C C C C C -0.269985 -0.180135 -0.137975 0.043407 0.040282 -0.034524 0.063692 0.365481 -0.079100 -0.039352 0.066817 -0.143103 0.006122 0.144563 0.367068 -0.084818 -0.121314 -0.006290 0.027821 -0.028657 0.00000 -2.10566688e+00 -3.10989874e+00 -1.86202055e-01 2.98460136e+02 1.37828281e+01 1.53866498e+02 -1.44013187e+01 -9.05413798e+00 1.20588893e+02 -4.3481 -0.0006 -0.0003 0.0004 1.8483 3.3975 17.0619 24.9604 29.5227 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.0514 24.9356 29.5132 65.6657 92.2435 139.8398 144.6725 166.4288 199.1283 221.2913 230.7611 273.9383 323.3186 345.2780 370.7232 412.3045 435.6908 440.8274 443.2496 474.2782 501.8744 536.6872 546.4570 561.8491 581.3857 587.2057 600.2458 610.3713 671.5771 691.7288 696.3863 714.3385 745.2256 757.1375 800.1486 821.7896 827.8011 846.7628 879.4094 888.4465 910.2290 956.6646 959.3434 964.0475 980.8177 984.1918 986.6399 1022.5235 1023.6404 1083.5871 1138.7994 1166.3948 1167.8112 1178.9061 1203.2431 1213.6992 1251.8676 1277.0801 1297.3839 1314.0881 1324.5147 1366.5171 1377.1800 1390.7807 1436.3930 1437.8546 1445.7927 1458.9049 1479.6402 1527.5109 1533.9764 1592.0660 1598.3020 1602.4427 1610.9965 1648.0468 2988.2941 3063.9156 3105.1449 3127.5542 3136.4251 3155.5106 3164.5241 3173.0233 3512.5199 3547.6727 3699.0131 5.9427 6.1204 4.8262 5.4364 5.5954 5.5169 7.6089 7.0658 7.0346 3.3825 5.2608 1.1455 3.7799 5.4555 3.8873 2.9471 5.0228 5.4211 6.5628 6.0163 2.8753 3.5725 1.4566 5.5052 1.5434 3.5601 5.3743 6.4102 6.5739 2.0328 9.0246 6.3466 8.7722 1.6588 7.4409 1.2670 6.6344 7.9795 5.3477 1.4720 1.5827 6.9301 1.5318 3.0009 1.3338 5.9071 1.9302 2.0678 2.3661 1.5217 4.8386 1.1717 1.9127 1.1985 2.1033 3.1322 3.7707 1.8100 2.1613 1.4127 2.2464 2.3396 2.2862 4.3547 3.6666 4.2003 2.6686 1.2737 2.1204 6.5880 4.7750 6.3910 3.3106 1.9946 6.2691 3.1132 1.0565 1.1068 1.0923 1.0847 1.0891 1.0927 1.0952 1.1003 1.0776 1.0457 1.1053 0.0010 0.0022 0.0025 0.0138 0.0281 0.0636 0.0938 0.1153 0.1643 0.0976 0.1651 0.0506 0.2328 0.3832 0.3148 0.2952 0.5618 0.6207 0.7597 0.7973 0.4267 0.6063 0.2563 1.0239 0.3074 0.7233 1.1408 1.4071 1.7469 0.5731 2.5786 1.9081 2.8704 0.5603 2.8068 0.5041 2.6786 3.3709 2.4367 0.6846 0.7726 3.7369 0.8306 1.6433 0.7560 3.3712 1.1070 1.2738 1.4608 1.0527 3.6971 0.9392 1.5369 0.9814 1.7941 2.7185 3.4817 1.7393 2.1434 1.4373 2.3220 2.5741 2.5547 4.9628 4.4571 5.1163 3.2866 1.5973 2.7351 9.0567 6.6200 9.5442 4.9829 3.0176 9.5862 4.9819 5.5585 6.1216 6.2054 6.2512 6.3125 6.4103 6.4618 6.5268 7.8336 7.7543 8.9103 1.8812 6.6217 2.0511 0.3370 1.6797 2.0830 0.4908 1.6523 3.2325 7.1364 1.1839 49.3145 1.7598 1.2644 2.4464 0.1252 2.6138 0.3333 4.9579 4.8443 11.5607 90.7552 272.2768 5.1944 10.9671 2.4296 9.5944 1.0160 6.5117 32.8053 19.1800 4.7093 7.4191 88.7321 21.2773 0.4611 0.8091 29.7505 6.4062 7.2405 28.1650 33.3769 10.0334 37.6524 1.1558 2.5424 16.1791 29.7114 28.3989 13.6878 4.7708 25.4740 7.9635 54.9959 8.2659 312.8569 17.8046 1.8226 39.3562 21.0991 32.5786 1.9602 67.0766 70.9684 197.8481 150.6720 6.8087 80.0440 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