Gaussian 09 GINC-KIMIK2024 CBGUSER 000237637 EM64L-G09RevD.01 9-Jan-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 186.17009999999993 0 1 AuxInfo=1/0/N:9,7,6,8,11,13,10,12,5,3,4,2,1/CRV:5.3,6.3,7.3,8.3,11.2,12.1/rA:26SO1NN2NCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s7;s1s4;s10;s3s4s5;s2s3s11;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13819.inp" -scrdir="/scratch/" chk=000237637.chk nprocshared=4 mem=7GB #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 000237637 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 32 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 2 2 2 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 11 11 8 10 13 12 13 24 10 12 12 25 26 7 8 14 15 9 16 17 18 19 20 21 22 11 13 23 1.824 1.7517 1.2106 1.3996 1.4748 1.0231 1.3842 1.3562 1.4007 1.0165 1.009 1.5358 1.5207 1.1102 1.1117 1.5267 1.1079 1.1088 1.1072 1.1073 1.0964 1.0957 1.0962 1.37 1.4366 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 12 12 13 10 12 12 25 7 7 7 8 8 14 6 6 6 9 9 16 1 1 1 6 6 18 7 7 7 20 20 21 1 1 4 10 10 13 3 3 4 2 2 3 1 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 10 13 24 24 12 25 26 26 8 14 15 14 15 15 9 16 17 16 17 17 6 18 19 18 19 19 20 21 22 21 22 22 4 11 11 13 23 23 4 5 5 3 11 11 105.3027 120.85 121.7481 117.2926 117.2795 116.4047 119.0721 114.3212 112.9735 109.89 109.2755 111.098 108.5268 104.7257 111.4699 109.9372 110.2483 109.806 109.6133 105.5997 106.5764 110.0149 109.6495 112.4806 111.8117 106.3249 111.0421 111.8431 111.6731 107.333 107.2351 107.472 115.8868 119.7607 124.3498 120.852 122.9981 116.1496 122.5839 118.7677 118.5745 114.4014 131.5529 114.0453 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 8 8 13 13 24 24 12 12 24 24 12 12 10 10 25 25 26 26 8 8 8 14 14 14 15 15 15 7 7 7 14 14 14 15 15 15 6 6 6 16 16 16 17 17 17 1 1 4 4 10 10 23 23 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 8 8 8 10 10 12 12 12 12 13 13 13 13 10 10 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 6 18 19 4 11 4 5 4 5 2 11 2 11 1 11 3 5 3 4 3 4 9 16 17 9 16 17 9 16 17 1 18 19 1 18 19 1 18 19 20 21 22 20 21 22 20 21 22 13 23 13 23 2 3 2 3 -179.1611 58.6289 -57.9681 1.2704 -179.2982 1.9387 -174.8873 178.034 1.208 179.5564 -0.6178 3.2926 -176.8817 -178.821 1.7769 -2.4355 174.3964 -173.0539 9.9913 -29.7186 153.3266 -176.5154 -54.5114 61.5101 58.7935 -179.2025 -63.1811 -55.5933 66.4106 -177.5679 -74.1031 46.5376 166.0933 49.9276 170.5683 -69.876 164.5505 -74.8088 44.7469 -179.7885 60.3365 -60.152 58.1317 -61.7432 177.7683 -57.4477 -177.3227 62.1888 -179.9452 0.2908 -0.5648 179.6712 179.7559 -0.032 -0.4646 179.7475 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 136 156 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 26 26 26 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= 5886 NPrTT= 29231 LenC2= 5234 LenP2D= 17046. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.15D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00131 0.00294 0.00397 0.00405 0.00417 0.00886 0.01192 0.01309 0.01653 0.01827 0.02015 0.02103 0.02736 0.03372 0.03535 0.03576 0.04354 0.04823 0.04946 0.05051 0.05285 0.05508 0.05549 0.08301 0.08768 0.11140 0.12163 0.12438 0.13469 0.15814 0.15989 0.16003 0.16009 0.16023 0.16076 0.16352 0.18578 0.21761 0.22146 0.22477 0.23468 0.23955 0.24984 0.25103 0.25390 0.26209 0.27654 0.29088 0.29782 0.30284 0.32443 0.32556 0.32715 0.32739 0.32840 0.32913 0.33770 0.34042 0.34120 0.34279 0.34790 0.34927 0.39258 0.43854 0.45023 0.45113 0.45801 0.47221 0.47628 0.50579 0.53332 0.94361 RFO step: Lambda=-1.26969244D-08. 1 2 3 0.00150790 0.00000164 0.00000000 0.00000049 0.00000002 0.00000002 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 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 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 3.59646 3.44014 2.39556 2.60965 2.74806 1.93662 2.61668 2.53432 2.60415 1.92216 1.91961 2.92341 2.90556 2.09462 2.09789 2.91683 2.09552 2.09271 2.08271 2.08032 2.08844 2.09135 2.09073 2.64011 2.73029 2.06179 1.77554 2.15181 2.13476 1.99662 2.04171 2.04135 2.14891 2.09292 2.00104 1.91508 1.89951 1.91566 1.87106 1.85538 1.96043 1.90343 1.91231 1.91547 1.91449 1.85468 1.90803 1.87388 1.86106 1.95813 1.96016 1.89812 1.94334 1.93909 1.93772 1.88136 1.88039 1.87920 2.04701 2.06813 2.16805 2.09599 2.13417 2.05303 2.13902 2.07517 2.06899 2.06517 2.24822 1.96979 -3.03387 1.12105 -0.91090 -0.00558 3.13639 -0.00061 -3.14140 3.14018 -0.00061 -3.14153 0.00028 0.00081 -3.14057 -3.14132 -0.00013 0.00051 3.14130 3.14011 -0.00071 -0.00304 3.13932 -3.08155 -0.95415 1.06923 1.03681 -3.11897 -1.09560 -0.98673 1.14067 -3.11913 -1.14004 0.93669 3.08115 1.02448 3.10121 -1.03752 3.03260 -1.17386 0.97060 3.14077 1.04350 -1.04729 1.02024 -1.07704 3.11535 -1.01125 -3.10852 1.08387 3.14102 0.00005 -0.00016 -3.14113 -3.14127 0.00008 -0.00027 3.14108 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00006 0.00009 0.00005 0.00001 -0.00007 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00005 -0.00002 0.00001 0.00000 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00003 -0.00001 0.00005 -0.00002 0.00002 0.00000 -0.00003 -0.00002 0.00004 -0.00058 -0.00057 -0.00058 0.00021 0.00018 0.00006 -0.00013 0.00004 -0.00015 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00004 -0.00007 0.00012 -0.00004 -0.00022 -0.00010 -0.00028 -0.00010 -0.00011 -0.00010 -0.00011 -0.00012 -0.00011 -0.00012 -0.00013 -0.00013 -0.00001 -0.00006 0.00001 -0.00001 -0.00005 0.00001 0.00000 -0.00004 0.00002 -0.00004 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00004 -0.00004 -0.00004 0.00003 0.00005 0.00000 0.00002 -0.00001 -0.00001 -0.00003 -0.00003 -0.00002 -0.00004 -0.00001 0.00001 0.00002 0.00000 -0.00004 -0.00001 -0.00001 0.00002 0.00003 -0.00001 -0.00006 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00010 -0.00001 0.00001 0.00000 -0.00001 0.00005 0.00001 -0.00006 0.00006 0.00002 0.00000 0.00004 -0.00003 -0.00010 0.00002 0.00002 0.00002 -0.00002 0.00001 -0.00005 -0.00005 -0.00002 0.00007 0.00007 -0.00004 -0.00003 -0.00001 0.00002 0.00004 -0.00002 -0.00003 -0.00001 -0.00007 0.00003 0.00005 -0.00003 0.00006 -0.00003 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00138 -0.00142 -0.00141 0.00063 0.00098 0.00021 0.00007 0.00015 0.00000 -0.00018 -0.00013 -0.00012 -0.00007 0.00013 -0.00024 -0.00002 0.00012 -0.00021 -0.00035 0.00079 0.00065 0.00028 0.00028 0.00023 0.00017 0.00017 0.00013 0.00028 0.00028 0.00024 -0.00019 -0.00020 -0.00023 -0.00009 -0.00010 -0.00013 -0.00021 -0.00022 -0.00024 -0.00011 -0.00009 -0.00012 -0.00013 -0.00011 -0.00014 -0.00006 -0.00004 -0.00007 -0.00006 0.00004 0.00032 0.00042 -0.00007 -0.00012 -0.00016 -0.00021 0.00004 0.00005 0.00004 0.00002 -0.00005 0.00000 -0.00006 0.00002 -0.00001 0.00002 0.00002 -0.00002 -0.00004 0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00009 -0.00001 0.00002 -0.00001 -0.00001 0.00003 0.00001 -0.00004 0.00004 0.00002 0.00001 0.00005 -0.00004 -0.00010 0.00003 0.00001 0.00001 -0.00003 0.00002 -0.00004 -0.00003 -0.00007 0.00005 0.00008 -0.00005 0.00001 -0.00002 0.00002 0.00004 -0.00002 -0.00002 -0.00001 -0.00007 0.00001 0.00006 -0.00007 0.00005 0.00002 -0.00003 0.00003 0.00000 -0.00004 -0.00001 0.00005 -0.00195 -0.00199 -0.00199 0.00084 0.00116 0.00027 -0.00006 0.00019 -0.00014 -0.00020 -0.00015 -0.00012 -0.00007 0.00014 -0.00020 -0.00009 0.00024 -0.00025 -0.00057 0.00069 0.00037 0.00018 0.00017 0.00013 0.00006 0.00005 0.00002 0.00016 0.00015 0.00011 -0.00020 -0.00026 -0.00022 -0.00010 -0.00016 -0.00012 -0.00021 -0.00027 -0.00022 -0.00015 -0.00012 -0.00016 -0.00015 -0.00013 -0.00016 -0.00010 -0.00008 -0.00011 -0.00003 0.00009 0.00032 0.00044 -0.00007 -0.00013 -0.00019 -0.00024 3.59650 3.44018 2.39559 2.60967 2.74800 1.93662 2.61662 2.53434 2.60414 1.92218 1.91963 2.92339 2.90553 2.09463 2.09791 2.91681 2.09552 2.09270 2.08269 2.08033 2.08844 2.09134 2.09073 2.64009 2.73027 2.06178 1.77544 2.15180 2.13478 1.99661 2.04171 2.04138 2.14893 2.09288 2.00109 1.91510 1.89952 1.91571 1.87102 1.85528 1.96046 1.90344 1.91232 1.91544 1.91451 1.85464 1.90801 1.87381 1.86111 1.95821 1.96011 1.89814 1.94331 1.93911 1.93776 1.88134 1.88037 1.87919 2.04694 2.06814 2.16810 2.09592 2.13422 2.05304 2.13899 2.07520 2.06900 2.06513 2.24821 1.96985 -3.03583 1.11906 -0.91289 -0.00475 3.13755 -0.00034 -3.14146 3.14037 -0.00075 3.14146 0.00014 0.00069 -3.14064 -3.14118 -0.00034 0.00042 3.14154 3.13987 -0.00127 -0.00236 3.13969 -3.08137 -0.95398 1.06936 1.03687 -3.11892 -1.09558 -0.98657 1.14082 -3.11902 -1.14024 0.93643 3.08093 1.02438 3.10105 -1.03763 3.03239 -1.17412 0.97038 3.14063 1.04337 -1.04745 1.02008 -1.07717 3.11519 -1.01135 -3.10860 1.08376 3.14099 0.00015 0.00016 -3.14069 -3.14134 -0.00005 -0.00046 3.14083 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000006 0.006137 0.001508 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.635480e-08 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 1 1 2 3 3 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 11 11 8 10 13 12 13 24 10 12 12 25 26 7 8 14 15 9 16 17 18 19 20 21 22 11 13 23 1.9032 1.8204 1.2677 1.381 1.4542 1.0248 1.3847 1.3411 1.3781 1.0172 1.0158 1.547 1.5376 1.1084 1.1102 1.5435 1.1089 1.1074 1.1021 1.1009 1.1052 1.1067 1.1064 1.3971 1.4448 1.0911 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 12 12 13 10 12 12 25 7 7 7 8 8 14 6 6 6 9 9 16 1 1 1 6 6 18 7 7 7 20 20 21 1 1 4 10 10 13 3 3 4 2 2 3 1 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 10 13 24 24 12 25 26 26 8 14 15 14 15 15 9 16 17 16 17 17 6 18 19 18 19 19 20 21 22 21 22 22 4 11 11 13 23 23 4 5 5 3 11 11 101.7308 123.2897 122.3126 114.3977 116.9816 116.9609 123.1237 119.9154 114.6514 109.7258 108.8338 109.759 107.2037 106.3055 112.3243 109.0586 109.5673 109.7483 109.692 106.2655 109.3221 107.3654 106.6306 112.1929 112.3086 108.7545 111.3451 111.1018 111.0232 107.794 107.7383 107.6704 117.285 118.4951 124.2199 120.0912 122.279 117.6297 122.5568 118.8985 118.5447 118.3257 128.8135 112.8608 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 8 8 13 13 24 24 12 12 24 24 12 12 10 10 25 25 26 26 8 8 8 14 14 14 15 15 15 7 7 7 14 14 14 15 15 15 6 6 6 16 16 16 17 17 17 1 1 4 4 10 10 23 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 8 8 8 10 10 12 12 12 12 13 13 13 13 10 10 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 6 18 19 4 11 4 5 4 5 2 11 2 11 1 11 3 5 3 4 3 4 9 16 17 9 16 17 9 16 17 1 18 19 1 18 19 1 18 19 20 21 22 20 21 22 20 21 22 13 23 13 23 2 3 2 -173.8282 64.2316 -52.1905 -0.3199 179.7021 -0.0351 -179.989 179.9191 -0.0348 180.0038 0.0162 0.0463 -179.9412 -179.9842 -0.0075 0.0292 179.9832 179.9153 -0.0405 -0.1744 179.8698 -176.5601 -54.6688 61.2622 59.4047 -178.7041 -62.773 -56.5356 65.3557 -178.7132 -65.3192 53.6685 176.5371 58.6984 177.6861 -59.4453 173.7551 -67.2571 55.6114 179.953 59.7879 -60.0055 58.4552 -61.7099 178.4967 -57.9401 -178.1052 62.1014 179.9671 0.0031 -0.0093 -179.9733 -179.9812 0.0047 -0.0156 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 186.17009999999993 AuxInfo=1/0/N:9,7,6,8,11,13,10,12,5,3,4,2,1/CRV:5.3,6.3,7.3,8.3,11.2,12.1/rA:26SO1NN2NCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s7;s1s4;s10;s3s4s5;s2s3s11;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.121182 0.000000 4.496047 2.261835 0.000000 2.664933 4.089498 2.417175 0.000000 5.028585 4.670293 2.409923 2.370288 0.000000 2.687427 7.729512 6.708496 4.391973 6.393628 0.000000 3.267100 8.207055 7.361391 5.168597 7.173214 1.535845 0.000000 1.824002 6.446363 5.239450 2.883801 4.891454 1.520719 2.548448 0.000000 4.611822 9.625678 8.855848 6.645012 8.639572 2.530990 1.526663 3.895635 0.000000 1.751695 3.604355 2.745348 1.384247 3.621813 4.159688 4.790769 2.842869 6.234965 0.000000 2.706981 2.415891 2.442380 2.435794 4.178232 5.343235 5.840411 4.144921 7.239266 1.369993 0.000000 3.925702 3.543899 1.399632 1.356205 1.400656 5.736353 6.480066 4.220475 7.971798 2.340150 2.780077 0.000000 4.054858 1.210638 1.474796 2.889181 3.770411 6.596373 7.131279 5.270070 8.574824 2.441129 1.436555 2.500195 0.000000 2.784747 7.827155 7.022119 4.827769 6.954391 1.110194 2.179803 2.181872 2.771964 4.387229 5.432261 6.172447 6.752198 0.000000 3.667725 8.567814 7.343373 4.948866 6.695601 1.111662 2.172978 2.150047 2.737555 4.967607 6.230064 6.240006 7.400637 1.759474 0.000000 3.699139 8.321283 7.303770 5.120852 6.891165 2.178658 1.107856 2.763644 2.168919 4.951394 6.051531 6.348230 7.226177 3.098214 2.551892 0.000000 2.868838 7.606559 7.033821 5.054412 7.194033 2.183332 1.108781 2.822897 2.167141 4.418823 5.275403 6.334085 6.611605 2.543540 3.097226 1.765615 0.000000 2.436221 6.509180 5.113563 2.778016 4.487378 2.196810 2.743240 1.107162 4.174155 3.034874 4.349470 3.998939 5.322337 3.114951 2.621076 2.498211 3.054092 0.000000 2.431329 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74102 1.22739 0.97724 1.00790 1.07705 0.84258 1.79101 1.79910 1.80745 0.21130 0.21044 0.20946 0.61516 0.71376 0.81577 0.30145 0.56644 0.83034 1.13241 0.85928 0.96940 0.82790 1.15147 1.18048 1.09089 0.28909 0.34781 0.38170 1.15925 0.83104 0.83490 0.73111 0.97539 1.00054 1.11889 0.18343 0.18494 0.41160 1.15962 0.83046 0.87137 0.73590 0.98766 1.02064 0.96038 0.04974 0.18403 0.27966 1.15914 0.83126 0.82875 0.74271 0.99401 0.98282 1.15853 0.16385 0.24599 0.48088 1.17428 0.81423 0.72193 0.62200 0.85272 0.90545 0.90734 0.03957 0.18221 0.15767 1.17428 0.81431 0.72561 0.59419 0.86773 0.90321 0.89127 0.04656 0.16601 0.15076 1.17429 0.81415 0.72247 0.76718 0.87920 0.84607 0.94088 0.09144 0.15065 0.28095 1.17422 0.81435 0.72639 0.67436 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AuxInfo=1/0/N:9,7,6,8,11,13,10,12,5,3,4,2,1/CRV:5.3,6.3,7.3,8.3,11.2,12.1/rA:26SO1NN2NCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s7;s1s4;s10;s3s4s5;s2s3s11;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.220937 0.000000 4.533609 2.339041 0.000000 2.746356 4.163831 2.387241 0.000000 5.080341 4.714107 2.376014 2.337485 0.000000 2.814704 7.904235 6.745235 4.440749 6.376553 0.000000 3.317201 8.435466 7.504271 5.313535 7.335635 1.547001 0.000000 1.903162 6.557739 5.241802 2.911748 4.881206 1.537557 2.596441 0.000000 4.716683 9.895374 9.008137 6.789617 8.773134 2.567038 1.543518 3.958961 0.000000 1.820442 3.669809 2.713397 1.384688 3.589039 4.261970 4.932521 2.888742 6.406532 0.000000 2.773554 2.447536 2.415507 2.458669 4.157100 5.491482 6.014987 4.220796 7.459999 1.397086 0.000000 3.988591 3.615355 1.380967 1.341107 1.378057 5.763655 6.633024 4.231899 8.117686 2.324005 2.779120 0.000000 4.130674 1.267674 1.454210 2.902091 3.736426 6.722280 7.322306 5.334102 8.800725 2.462395 1.444805 2.495256 0.000000 2.971310 8.030291 7.042582 4.846660 6.852393 1.108423 2.186166 2.178299 2.810336 4.508982 5.623528 6.157272 6.900725 0.000000 3.790100 8.690409 7.307504 4.933069 6.584713 1.110158 2.175893 2.146218 2.774293 5.024066 6.335834 6.190126 7.467717 1.775391 0.000000 3.679488 8.503529 7.445532 5.273779 7.127049 2.177889 1.108902 2.803906 2.183754 5.051296 6.164813 6.525969 7.376082 3.096264 2.534879 0.000000 2.875104 7.878095 7.236359 5.240365 7.420889 2.183371 1.107414 2.861633 2.181919 4.588783 5.479966 6.543309 6.852260 2.536633 3.092970 1.773114 0.000000 2.467543 6.618383 5.142079 2.835541 4.566193 2.204297 2.841386 1.102122 4.268617 3.069999 4.406674 4.056450 5.384109 3.111129 2.556898 2.598344 3.180217 0.000000 2.456248 6.484932 4.968071 2.650217 4.364051 2.204768 3.554772 1.100858 4.766495 2.946868 4.297143 3.864547 5.243612 2.544581 2.481440 3.807957 3.880135 1.790735 0.000000 5.341658 10.393700 9.634077 7.496832 9.504481 3.531527 2.201272 4.787465 1.105153 7.033883 7.996669 8.807677 9.349795 3.824701 3.793565 2.531657 2.526809 4.961205 5.691638 0.000000 5.374832 10.544544 9.448455 7.136465 8.938369 2.832971 2.199368 4.256325 1.106695 6.952002 8.114785 8.439059 9.394168 3.176363 2.583950 2.549650 3.108819 4.476180 4.927495 1.787083 0.000000 4.852624 10.040201 9.279732 7.107902 9.172139 2.833342 2.198127 4.291121 1.106369 6.617748 7.600665 8.448806 8.982477 2.624263 3.133030 3.109735 2.549243 4.836960 4.979276 1.786186 1.786658 0.000000 2.927719 2.745430 3.413124 3.447220 5.248052 5.739780 6.089386 4.672290 7.452282 2.184107 1.091053 3.870024 2.177142 5.757102 6.694919 6.338665 5.385902 4.963809 4.890457 7.904964 8.223175 7.505243 0.000000 5.558352 2.485735 1.024817 3.318270 2.616955 7.729471 8.502484 6.214113 10.010271 3.738041 3.328118 2.114313 2.096703 8.034663 8.246577 8.405528 8.248581 6.066067 5.887057 10.633861 10.425829 10.295165 4.240395 0.000000 5.082761 5.608088 3.280064 2.494875 1.017164 5.918715 6.934155 4.502539 8.306885 3.871294 4.713310 2.050533 4.540206 6.459659 5.974582 6.686645 7.165591 4.125978 3.925655 9.073493 8.360341 8.746897 5.785249 3.624249 0.000000 6.020641 4.846457 2.625075 3.277425 1.015812 7.391885 8.342033 5.896276 9.784827 4.430722 4.781966 2.112061 4.077586 7.855231 7.584560 8.108967 8.409250 5.563982 5.363132 10.505416 9.942988 10.187184 5.860994 2.453152 1.759858 0.000000 1.5739026 0.2825520 0.2444030 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= 157 157 157 157 157 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5886 NPrTT= 29231 LenC2= 5203 LenP2D= 16886. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.26D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 157 157 157 157 157 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -949.048290265713 -948.870184416337 0.178105849376 -949.242242841454 -0.372058425118 -949.317969963784 -0.075727122330 -949.395059352013 -0.077089388229 -949.406413656899 -0.011354304886 -949.409672279852 -0.003258622954 -949.409922744569 -0.000250464716 -949.409950247725 -0.000027503157 -949.409952517685 -0.000002269960 -949.410048518603 -0.000096000917 -949.410048674686 -0.000000156083 -949.410048647538 0.000000027148 -949.410048711328 -0.000000063789 -949.410048713661 -0.000000002334 -949.410048713785 -0.000000000124 -949.410048713790 -0.000000000005 -949.410048713783 0.000000000007 -949.410048714 18 9.461988810120e+02 -3.967335657280e+03 1.203885051120e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.32035377e-01 2.29914558e+00 7.63946510e-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 16 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014736788 -0.026635301 -0.014327296 -0.055581866 -0.060087349 -0.020611249 0.031460151 0.018368407 0.005133378 -0.020134243 0.008820133 0.008865217 0.005741978 -0.008234173 -0.012835098 0.009086758 0.006246186 0.000110574 -0.000585981 -0.003871934 0.001130903 -0.003280364 0.024896641 0.006235470 0.004142879 -0.003692188 0.002569990 -0.007178533 0.019611174 0.009212107 -0.011996061 -0.017531658 -0.006382496 0.002922197 -0.002624932 0.001933132 0.031287730 0.053898267 0.019078928 -0.001754659 -0.000804883 0.000700555 -0.000794688 -0.001221183 0.002037583 -0.000503948 0.001787006 0.000127149 -0.000384466 0.001119412 -0.000890106 0.001721431 -0.002034529 -0.002270992 -0.000117362 -0.003899284 -0.000561960 0.003243396 -0.003934477 0.003625423 0.002185604 0.006751714 0.000990840 0.000423712 -0.001772908 -0.006397463 0.001503918 -0.000705304 -0.000306200 -0.000963807 -0.003291625 -0.000686441 0.006797788 -0.001756223 0.001771943 -0.011978354 0.000599014 0.001746110 0.060087349 0.014743801 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -949.424681145300 -949.424688121753 -0.000006976453 -949.424688090570 0.000000031183 -949.424688178680 -0.000000088110 -949.424688207726 -0.000000029047 -949.424688210728 -0.000000003002 -949.424688210913 -0.000000000184 -949.424688210969 -0.000000000057 -949.424688210972 -0.000000000003 -949.424688211 9 9.457165393637e+02 -3.945918629046e+03 1.193483178648e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 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 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 -88.088352 -18.726835 -14.058565 -14.048482 -14.003692 -10.042791 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0.634436 0.668354 0.692115 0.717811 0.738623 0.767906 0.777223 0.782530 0.791791 0.824521 0.863038 0.870334 0.901193 0.908840 0.920442 0.938466 0.966945 0.987433 0.992440 1.023904 1.029371 1.050412 1.071085 1.083580 1.107620 1.116012 1.125095 1.187997 1.215943 1.261248 1.281836 1.326605 1.377362 1.401062 1.445241 1.711266 5.136019 5.161689 5.310981 7.439965 22.320334 22.408971 22.495048 22.509618 22.587629 22.642656 22.664609 22.696694 31.409948 31.459406 31.537110 41.574788 191.694448 121.096043 29.117757 22.044112 22.046179 22.045310 15.959098 15.958450 15.956680 15.957254 15.958120 15.953754 15.958995 15.957765 18.392187 17.451805 17.460683 17.471969 2.028154 2.365102 1.947586 2.171076 1.676225 1.656222 1.661780 1.593112 1.811896 1.720792 1.532849 1.526381 1.351700 1.684883 1.697058 1.560438 1.081322 1.208977 1.147741 1.089082 1.167077 1.342616 2.216912 1.477671 1.276086 1.480674 1.311239 1.311894 1.369693 1.177169 1.530476 1.893017 1.939550 1.856409 2.404218 1.805032 1.859240 2.103395 1.867122 1.287193 2.455952 1.398924 2.157195 1.461860 1.029314 1.250106 1.155912 1.134624 2.041658 1.194463 1.570354 1.493378 1.139077 1.541198 1.149830 1.320089 1.184789 1.110859 1.509740 1.503823 1.198833 1.491481 1.348001 1.382610 1.609499 1.464428 1.235764 1.274785 1.472387 1.617067 1.486594 2.243020 1.541577 1.762912 1.577983 1.414480 1.508129 2.223458 2.026984 1.526867 2.342004 2.639134 2.634713 2.428503 2.484920 2.392188 2.100119 2.060312 2.800305 2.136633 3.415116 2.585821 2.316739 2.336620 2.582625 2.155000 2.373402 2.489772 2.525324 2.646138 2.678013 2.600833 2.588219 2.956750 2.983059 2.776449 2.873343 3.009984 2.814584 2.963459 3.116745 3.029202 3.057481 2.717104 2.774148 2.721907 2.631229 2.577902 2.568089 2.645515 2.610161 2.729524 2.585999 2.676124 3.172494 2.956062 3.604427 2.958426 3.999878 5.197123 13.844125 13.877034 13.874813 29.768638 57.402849 57.401108 57.413846 57.396745 57.405641 57.389082 57.371343 57.391992 80.073181 80.075564 80.071798 105.843333 495.243919 9.457165393637D+02 PT1319.300S Tue Jan 9 20:52:27 2018 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 S O N N N C C C C C C C C H H H H H H H H H H H H H 0.255137 -0.230424 -0.431085 -0.079460 -0.587946 -0.377385 -0.333936 -0.667283 -0.695535 -0.164661 -0.307670 0.150988 0.202602 0.216754 0.208249 0.194814 0.221747 0.269442 0.282837 0.222089 0.209144 0.215021 0.260868 0.324668 0.334205 0.306820 0.00000 -10.04279 -10.00365 -9.97673 -9.92434 -9.90197 -9.90126 -9.89241 -9.88238 -7.68977 -5.71299 -5.70752 -5.69956 -0.95886 -0.92362 -0.85036 -0.83590 -0.74333 -0.71670 -0.68452 -0.64229 -0.61200 -0.58613 -0.55716 -0.53923 -0.51493 -0.49429 -0.48426 -0.46410 -0.42540 -0.41949 -0.40271 -0.38703 -0.37906 -0.36491 -0.34748 -0.34042 -0.33328 -0.32642 -0.31162 -0.29877 -0.29772 -0.28527 -0.27246 -0.24999 -0.23796 -0.21287 -0.20403 -0.18375 -0.06230 -0.02725 0.00064 0.02261 0.03160 0.06533 0.07788 0.08274 0.09217 0.10881 0.12226 0.13640 0.14715 0.14757 0.15277 0.15488 0.15837 0.17006 0.17922 0.18398 0.19984 0.20799 0.22350 0.23181 0.24062 0.24440 0.25465 0.26624 0.27350 0.27904 0.29180 0.29623 0.30518 0.31860 0.32636 0.32863 0.33709 0.33802 0.34503 0.35119 0.36242 0.37981 0.38724 0.40375 0.41950 0.42163 0.43091 0.44398 0.46831 0.46955 0.48925 0.51374 0.52331 0.54308 0.55166 0.56677 0.58784 0.62006 0.63444 0.66835 0.69212 0.71781 0.73862 0.76791 0.77722 0.78253 0.79179 0.82452 0.86304 0.87033 0.90119 0.90884 0.92044 0.93847 0.96694 0.98743 0.99244 1.02390 1.02937 1.05041 1.07108 1.08358 1.10762 1.11601 1.12509 1.18800 1.21594 1.26125 1.28184 1.32661 1.37736 1.40106 1.44524 1.71127 5.13602 5.16169 5.31098 7.43996 22.32033 22.40897 22.49505 22.50962 22.58763 22.64266 22.66461 22.69669 31.40995 31.45941 31.53711 41.57479 191.69445 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 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 -88.08835 -18.72683 -14.05856 -14.04848 -14.00369 -10.04279 -10.00365 -9.97673 -9.92434 -9.90197 -9.90126 -9.89241 -9.88238 -7.68977 -5.71299 -5.70752 -5.69956 -0.95886 -0.92362 -0.85036 -0.83590 -0.74333 -0.71670 -0.68452 -0.64229 -0.61200 -0.58613 -0.55716 -0.53923 -0.51493 -0.49429 -0.48426 -0.46410 -0.42540 -0.41949 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74106 1.22733 0.97803 1.00770 1.07915 0.86657 1.78944 1.79765 1.80808 0.21189 0.21107 0.20972 0.58932 0.68895 0.81860 0.32951 0.58022 0.87077 1.13252 0.85919 0.97314 0.85565 1.13697 1.16170 1.07772 0.31457 0.36611 0.39501 1.15920 0.83109 0.83363 0.71569 0.98153 1.00524 1.12848 0.16871 0.16392 0.42187 1.15958 0.83050 0.86962 0.72751 0.99569 1.02032 0.96524 0.04667 0.16116 0.29286 1.15903 0.83140 0.81898 0.72566 0.99522 0.98964 1.17772 0.18817 0.24239 0.48949 1.17430 0.81424 0.72238 0.62576 0.84546 0.89793 0.91234 0.03409 0.16200 0.17083 1.17430 0.81432 0.72535 0.60294 0.85873 0.89542 0.89835 0.04359 0.15697 0.16360 1.17438 0.81414 0.72351 0.77351 0.87672 0.81097 0.93741 0.09325 0.15816 0.27436 1.17426 0.81438 0.72495 0.68541 0.86730 0.91676 0.91632 0.13382 0.22543 0.22536 1.17448 0.81408 0.76189 0.56180 0.88651 0.86953 0.78655 0.01754 0.06813 0.22398 1.17424 0.81422 0.74228 0.50687 0.87065 0.92567 0.86442 -0.04452 0.17187 0.25540 1.17441 0.81445 0.78534 0.16230 0.89297 0.83978 0.80454 0.16922 0.04175 0.13871 1.17457 0.81412 0.79306 0.20308 0.92518 0.78900 0.76936 0.10393 0.07706 0.16225 0.51096 0.27663 0.51114 0.28582 0.51349 0.29313 0.51310 0.26883 0.50969 0.22578 0.50934 0.20834 0.51097 0.26939 0.51074 0.28419 0.51053 0.27771 0.50697 0.23224 0.48747 0.18759 0.48439 0.16764 0.49161 0.18447 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 S O N N N C C C C C C C C H H H H H H H H H H H H H 0.194921 -0.272570 -0.409359 -0.069141 -0.617708 -0.359330 -0.333580 -0.636408 -0.684002 -0.164484 -0.281102 0.176530 0.188389 0.212409 0.203042 0.193386 0.218075 0.264528 0.282316 0.219648 0.205072 0.211761 0.260784 0.324939 0.347964 0.323920 0.00000 2.58581796e-01 2.50969898e+00 1.01992598e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6572 6.3790 2.5924 6.9170 -80.6840 -83.4725 -86.9351 -20.4981 -8.5015 2.4857 3.0132 0.2247 -3.2379 -20.4981 -8.5015 2.4857 -48.8753 69.6403 7.1157 -11.3959 106.1888 41.7726 -17.0826 15.6161 17.9538 -2.4398 -4768.4361 -706.3189 -254.6215 -435.8653 -219.4675 -181.2682 -74.1043 -70.6695 -116.5312 -974.4834 -842.1170 -158.7288 -42.6656 -76.1526 -35.4167 0 -949.4246882 5.289E-9 1.317E-5 2.240238,0.1670814,-2.4073194,-15.2398521,-6.3206893,1.8480283 C01 [X(C8H13N3O1S1)] 0.2585818 2.509699 1.019926 @ -0.000009482 -0.000007892 -0.000002870 0.000006270 0.000010435 -0.000002052 -0.000022086 -0.000011904 -0.000012721 0.000005027 -0.000014892 -0.000008810 0.000012910 -0.000015590 -0.000030455 -0.000039698 -0.000033792 0.000019615 0.000013835 0.000014987 -0.000012752 0.000038653 0.000019217 0.000014869 -0.000019377 0.000002766 -0.000000515 -0.000016737 0.000011205 -0.000021155 0.000022667 0.000002889 -0.000003058 0.000017803 -0.000003201 0.000034415 0.000004759 0.000004996 -0.000008213 0.000006465 0.000010239 -0.000002639 0.000007585 0.000007352 -0.000002317 -0.000002052 -0.000011031 0.000002273 -0.000000439 -0.000002195 0.000002082 -0.000011633 -0.000004702 -0.000004090 0.000000076 0.000006263 0.000001664 0.000000764 -0.000002803 0.000000086 0.000002241 -0.000004106 0.000002022 0.000005135 -0.000000256 0.000004238 -0.000009720 0.000000559 0.000001913 0.000000943 0.000001637 -0.000000065 -0.000001790 0.000010551 0.000018611 -0.000012118 0.000009270 0.000009924 186.17009999999993 AuxInfo=1/0/N:9,7,6,8,11,13,10,12,5,3,4,2,1/CRV:5.3,6.3,7.3,8.3,11.2,12.1/rA:26SO1NN2NCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s7;s1s4;s10;s3s4s5;s2s3s11;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000237637 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H13N3OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.17009999999993 0 1 AuxInfo=1/0/N:9,7,6,8,11,13,10,12,5,3,4,2,1/CRV:5.3,6.3,7.3,8.3,11.2,12.1/rA:26SO1NN2NCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s7;s1s4;s10;s3s4s5;s2s3s11;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14442.inp" -scrdir="/scratch/" chk=000237637-Freq.chk nprocshared=4 mem=7GB #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 000237637 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 32 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 2 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000097 0.000027 0.053834 0.014902 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.785364e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 857.2942067676 164 376 164 53 53 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 26 26 26 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 0 186.17009999999993 AuxInfo=1/0/N:9,7,6,8,11,13,10,12,5,3,4,2,1/CRV:5.3,6.3,7.3,8.3,11.2,12.1/rA:26SO1NN2NCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s7;s1s4;s10;s3s4s5;s2s3s11;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.220938 0.000000 4.533610 2.339041 0.000000 2.746356 4.163832 2.387241 0.000000 5.080342 4.714107 2.376014 2.337485 0.000000 2.814703 7.904235 6.745235 4.440749 6.376553 0.000000 3.317200 8.435466 7.504272 5.313536 7.335636 1.547001 0.000000 1.903161 6.557739 5.241802 2.911749 4.881207 1.537557 2.596441 0.000000 4.716683 9.895374 9.008138 6.789617 8.773134 2.567039 1.543519 3.958961 0.000000 1.820442 3.669809 2.713397 1.384687 3.589039 4.261969 4.932520 2.888742 6.406532 0.000000 2.773554 2.447536 2.415507 2.458669 4.157100 5.491482 6.014987 4.220796 7.459999 1.397086 0.000000 3.988590 3.615355 1.380967 1.341107 1.378057 5.763654 6.633024 4.231899 8.117686 2.324004 2.779120 0.000000 4.130675 1.267674 1.454210 2.902092 3.736426 6.722281 7.322307 5.334103 8.800726 2.462396 1.444805 2.495256 0.000000 2.971310 8.030291 7.042583 4.846660 6.852393 1.108424 2.186167 2.178299 2.810336 4.508982 5.623528 6.157272 6.900726 0.000000 3.790099 8.690409 7.307504 4.933069 6.584713 1.110158 2.175894 2.146217 2.774294 5.024065 6.335834 6.190125 7.467718 1.775392 0.000000 3.679487 8.503529 7.445532 5.273779 7.127049 2.177889 1.108902 2.803905 2.183754 5.051296 6.164813 6.525968 7.376083 3.096264 2.534879 0.000000 2.875103 7.878095 7.236358 5.240364 7.420889 2.183371 1.107414 2.861632 2.181919 4.588783 5.479966 6.543308 6.852260 2.536633 3.092970 1.773114 0.000000 2.467543 6.618383 5.142080 2.835541 4.566194 2.204297 2.841386 1.102123 4.268617 3.069999 4.406675 4.056450 5.384110 3.111130 2.556897 2.598343 3.180217 0.000000 2.456248 6.484932 4.968072 2.650217 4.364052 2.204767 3.554772 1.100858 4.766496 2.946867 4.297143 3.864547 5.243612 2.544582 2.481440 3.807956 3.880134 1.790735 0.000000 5.341658 10.393700 9.634077 7.496832 9.504482 3.531527 2.201272 4.787464 1.105152 7.033882 7.996669 8.807677 9.349796 3.824701 3.793565 2.531657 2.526809 4.961205 5.691638 0.000000 5.374831 10.544544 9.448456 7.136465 8.938370 2.832972 2.199368 4.256325 1.106695 6.952002 8.114786 8.439059 9.394169 3.176363 2.583950 2.549651 3.108820 4.476180 4.927495 1.787082 0.000000 4.852624 10.040200 9.279732 7.107902 9.172139 2.833341 2.198127 4.291120 1.106369 6.617747 7.600665 8.448805 8.982477 2.624263 3.133030 3.109735 2.549243 4.836960 4.979275 1.786186 1.786658 0.000000 2.927719 2.745430 3.413124 3.447220 5.248052 5.739779 6.089385 4.672290 7.452281 2.184107 1.091053 3.870024 2.177142 5.757102 6.694919 6.338664 5.385901 4.963809 4.890456 7.904964 8.223175 7.505242 0.000000 5.558352 2.485735 1.024817 3.318271 2.616955 7.729472 8.502484 6.214114 10.010271 3.738041 3.328118 2.114313 2.096704 8.034664 8.246577 8.405528 8.248580 6.066068 5.887057 10.633861 10.425830 10.295165 4.240395 0.000000 5.082760 5.608088 3.280064 2.494874 1.017164 5.918715 6.934155 4.502539 8.306886 3.871293 4.713310 2.050533 4.540206 6.459660 5.974582 6.686645 7.165590 4.125978 3.925655 9.073493 8.360342 8.746897 5.785249 3.624249 0.000000 6.020641 4.846457 2.625075 3.277425 1.015812 7.391885 8.342033 5.896276 9.784828 4.430722 4.781966 2.112061 4.077585 7.855231 7.584560 8.108967 8.409249 5.563982 5.363132 10.505416 9.942989 10.187184 5.860994 2.453152 1.759858 0.000000 C8H13N3OS 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 0 186.17009999999993 AuxInfo=1/0/N:9,7,6,8,11,13,10,12,5,3,4,2,1/CRV:5.3,6.3,7.3,8.3,11.2,12.1/rA:26SO1NN2NCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s7;s1s4;s10;s3s4s5;s2s3s11;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5739027 0.2825520 0.2444030 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= 5886 NPrTT= 29231 LenC2= 5203 LenP2D= 16886. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.26D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 157 157 157 157 157 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -949.067008055447 -948.718928667747 0.348079387701 -949.185481125436 -0.466552457689 -949.321744318140 -0.136263192704 -949.391442229463 -0.069697911323 -949.421735971872 -0.030293742409 -949.424430035227 -0.002694063355 -949.424760904485 -0.000330869258 -949.424777319765 -0.000016415280 -949.424779666346 -0.000002346581 -949.424704138985 0.000075527361 -949.424704212813 -0.000000073828 -949.424704191280 0.000000021533 -949.424704313559 -0.000000122279 -949.424704321566 -0.000000008007 -949.424704321943 -0.000000000377 -949.424704321989 -0.000000000046 -949.424704322021 -0.000000000033 -949.424704322 18 9.457164584280e+02 -3.945918447084e+03 1.193483077566e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884725. IVT= 101530 IEndB= 101530 NGot= 939524096 MDV= 847885352 LenX= 847885352 LenY= 847858015 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= 13530 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790979. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.26D-15 1.23D-09 XBig12= 4.02D+02 1.12D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.26D-15 1.23D-09 XBig12= 1.78D+02 2.29D+00. 78 vectors produced by pass 2 Test12= 7.26D-15 1.23D-09 XBig12= 7.25D-01 9.00D-02. 78 vectors produced by pass 3 Test12= 7.26D-15 1.23D-09 XBig12= 3.90D-04 1.74D-03. 48 vectors produced by pass 4 Test12= 7.26D-15 1.23D-09 XBig12= 7.58D-08 2.82D-05. 9 vectors produced by pass 5 Test12= 7.26D-15 1.23D-09 XBig12= 8.61D-12 2.69D-07. 2 vectors produced by pass 6 Test12= 7.26D-15 1.23D-09 XBig12= 1.20D-15 3.38D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 371 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.438 7.602 139.918 -5.503 0.524 71.325 349.753 39.450 288.687 -15.544 2.090 111.609 (Enter /mnt/data/applications/G09/g09/l716.exe) PT932.600S Tue Jan 9 20:56:33 2018 -88.08835 -18.72684 -14.05857 -14.04848 -14.00370 -10.04279 -10.00365 -9.97673 -9.92433 -9.90197 -9.90126 -9.89241 -9.88238 -7.68977 -5.71299 -5.70752 -5.69956 -0.95886 -0.92363 -0.85036 -0.83590 -0.74333 -0.71670 -0.68452 -0.64229 -0.61200 -0.58613 -0.55716 -0.53923 -0.51493 -0.49429 -0.48426 -0.46410 -0.42539 -0.41949 -0.40271 -0.38703 -0.37906 -0.36490 -0.34748 -0.34042 -0.33328 -0.32642 -0.31162 -0.29877 -0.29772 -0.28527 -0.27246 -0.25000 -0.23797 -0.21287 -0.20404 -0.18375 -0.06230 -0.02725 0.00064 0.02261 0.03160 0.06533 0.07787 0.08274 0.09217 0.10881 0.12226 0.13639 0.14714 0.14757 0.15277 0.15488 0.15837 0.17006 0.17923 0.18398 0.19985 0.20799 0.22350 0.23181 0.24060 0.24439 0.25465 0.26624 0.27348 0.27901 0.29180 0.29623 0.30520 0.31860 0.32637 0.32862 0.33707 0.33802 0.34503 0.35118 0.36241 0.37980 0.38724 0.40374 0.41948 0.42162 0.43090 0.44399 0.46830 0.46954 0.48923 0.51375 0.52331 0.54307 0.55166 0.56677 0.58790 0.62005 0.63443 0.66830 0.69210 0.71777 0.73858 0.76788 0.77723 0.78253 0.79177 0.82449 0.86303 0.87034 0.90120 0.90884 0.92043 0.93847 0.96694 0.98743 0.99242 1.02390 1.02933 1.05041 1.07107 1.08356 1.10762 1.11601 1.12509 1.18800 1.21594 1.26124 1.28181 1.32659 1.37734 1.40106 1.44519 1.71125 5.13604 5.16171 5.31099 7.43997 22.32033 22.40897 22.49504 22.50962 22.58763 22.64265 22.66460 22.69669 31.40995 31.45940 31.53711 41.57478 191.69445 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 S O N N N C C C C C C C C H H H H H H H H H H H H H 0.194923 -0.272555 -0.409426 -0.069087 -0.617690 -0.359333 -0.333577 -0.636406 -0.684025 -0.164502 -0.281150 0.176483 0.188460 0.212411 0.203045 0.193392 0.218073 0.264534 0.282322 0.219647 0.205076 0.211770 0.260807 0.324939 0.347952 0.323918 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O N N N C C C C C C C C 0.194923 -0.272555 -0.084488 -0.069087 0.054180 0.056122 0.077888 -0.089550 -0.047531 -0.164502 -0.020343 0.176483 0.188460 0.00000 3.60522066e-01 2.69638814e+00 6.70884034e-02 2.03438041e+02 7.60169177e+00 1.39917646e+02 -5.50261705e+00 5.23980394e-01 7.13251255e+01 -11.1317 -1.3923 -0.0024 0.0005 0.0009 6.1670 14.7118 31.5599 59.5211 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.5316 31.1216 59.4643 85.9320 120.3494 138.4469 165.0372 198.6815 215.4163 235.6457 243.5470 272.6197 311.0771 323.4785 402.9292 473.7925 506.9831 514.1897 533.2596 567.4790 592.0337 625.6513 635.9948 700.6209 737.2383 741.1081 804.6880 812.2509 858.0911 871.4986 920.1388 923.9584 958.1279 1015.6845 1034.6964 1063.9097 1066.5710 1109.5556 1147.6742 1186.6749 1195.0394 1226.5240 1274.8267 1291.3742 1301.3469 1305.9472 1351.9320 1359.3988 1390.5000 1441.4417 1455.7721 1460.9690 1472.3736 1478.1250 1485.0400 1511.3883 1567.9087 1625.0031 1656.9774 2966.0230 2973.5501 2978.4984 3012.0475 3034.6147 3044.0031 3070.6090 3075.6457 3116.2874 3196.1048 3507.2220 3558.6541 3709.5433 4.6043 3.2294 2.6936 2.5497 3.7044 5.8540 5.7759 5.6521 1.5281 1.6647 2.9940 3.4844 1.1326 4.3879 7.1483 3.3664 1.1681 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