Gaussian 09 GINC-KIMIK2025 CBGUSER 000291846 EM64L-G09RevD.01 10-Apr-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 204.20679999999993 0 1 AuxInfo=1/0/N:12,15,14,13,11,9,8,7,5,6,4,10,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:25SNN2C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;s2;s4;s1s4;s5;s6;s7s8;s1s2s3;s5;s2;s7;s11;s13s14;s8;s9;s11;s12;s12;s12;s13;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27815.inp" -scrdir="/scratch/" chk=000291846.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 000291846 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 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 2 3 3 4 4 5 5 6 7 7 8 8 9 11 11 12 12 12 13 13 14 14 15 6 10 4 10 12 10 25 5 6 7 11 8 9 13 9 16 17 14 18 19 20 21 15 22 15 23 24 1.7431 1.8127 1.4206 1.4258 1.4791 1.2779 1.0131 1.4416 1.3983 1.4265 1.4279 1.4071 1.4329 1.4321 1.3725 1.0901 1.0885 1.3733 1.0938 1.1079 1.1095 1.1031 1.3718 1.0897 1.4226 1.0888 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 10 10 2 2 5 4 4 7 1 1 4 5 5 9 6 6 9 7 7 8 1 1 2 5 5 14 2 2 2 19 19 20 7 7 15 11 11 15 13 13 14 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 10 10 12 12 25 5 6 6 7 11 11 4 8 8 9 13 13 9 16 16 8 17 17 2 3 3 14 18 18 19 20 21 20 21 21 15 22 22 15 23 23 14 24 24 92.4244 114.7147 123.5478 118.4218 121.3924 127.7202 113.177 119.0584 117.1319 124.7972 118.05 111.8445 124.823 123.3317 121.2187 119.321 119.4544 118.3633 119.9674 121.6676 120.7343 118.5712 120.6908 107.6934 127.9033 124.3762 121.4251 119.2277 119.3308 109.9979 110.2958 111.7103 107.2245 109.4839 108.0043 120.8794 118.4031 120.7169 120.3075 120.7875 118.9037 119.9296 121.0556 119.0127 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 6 6 10 10 12 12 4 4 12 12 4 4 4 10 10 10 25 25 2 2 6 6 2 2 5 5 4 4 11 11 4 4 7 7 1 1 4 4 5 5 13 13 5 5 9 9 6 6 16 16 5 5 18 18 7 7 22 22 11 11 23 23 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 13 13 13 13 14 14 14 14 6 6 10 10 4 4 4 4 10 10 10 10 12 12 12 12 12 12 10 10 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 9 9 9 9 13 13 13 13 9 9 9 9 14 14 14 14 15 15 15 15 15 15 15 15 4 8 2 3 5 6 5 6 1 3 1 3 19 20 21 19 20 21 1 2 7 11 7 11 1 8 1 8 9 13 9 13 14 18 14 18 9 16 9 16 8 17 8 17 15 22 15 22 7 17 7 17 15 23 15 23 14 24 14 24 13 24 13 24 2.6626 -177.0088 -3.5421 178.303 -179.4013 -1.8749 21.5532 -160.9204 3.6844 -178.0796 163.8743 -17.8897 -62.2219 179.707 59.5773 139.4562 21.3851 -98.7446 0.8552 -177.0148 -177.937 3.7628 4.6645 -173.6357 -1.0125 178.6646 176.7492 -3.5737 -2.7146 178.176 175.7038 -3.4056 -178.9061 2.5803 2.808 -175.7056 179.8282 0.2883 0.1933 -179.3467 -0.5965 -179.9008 178.5118 -0.7925 1.7367 -178.5443 -177.3886 2.3304 1.9097 -178.8008 -178.5586 0.7309 -0.4454 179.9669 178.0667 -1.521 0.6725 -179.8663 -179.04 0.4213 -1.3409 179.1869 178.2546 -1.2177 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 33240 LenC2= 6077 LenP2D= 20628. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 3.28D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00785 0.01092 0.01405 0.01670 0.01701 0.01759 0.01821 0.01914 0.01948 0.02027 0.02063 0.02094 0.02117 0.02175 0.02266 0.02285 0.02708 0.02756 0.03547 0.07223 0.07715 0.14850 0.15891 0.15999 0.16000 0.16001 0.16004 0.16042 0.16065 0.16128 0.16327 0.21965 0.22447 0.22579 0.23303 0.24407 0.24733 0.24979 0.25019 0.25135 0.25643 0.28487 0.31355 0.32721 0.33074 0.33410 0.34500 0.34802 0.34841 0.34876 0.34949 0.34974 0.35224 0.36678 0.38924 0.39473 0.40207 0.40953 0.41590 0.41884 0.43663 0.44481 0.45327 0.48382 0.48957 0.49741 0.55875 0.72937 RFO step: Lambda=-8.85158833D-08. 1 2 3 0.00183601 0.00000199 0.00000000 0.00000156 0.00000052 0.00000052 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 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 D57 D58 D59 D60 D61 D62 D63 D64 3.42695 3.52328 2.68254 2.67539 2.78693 2.45620 1.94645 2.74084 2.67085 2.75844 2.71883 2.67472 2.70720 2.71094 2.63368 2.06746 2.06959 2.64038 2.05657 2.08529 2.08020 2.08538 2.63390 2.07215 2.69709 2.07010 2.06928 1.56603 2.03649 2.21239 2.03430 2.03054 2.24329 1.96216 2.07774 2.04436 2.19396 2.04487 1.96515 2.16382 2.15422 2.11319 2.08570 2.08430 2.06986 2.09814 2.11519 2.10701 2.07562 2.10056 1.89495 2.24318 2.14505 2.12467 2.10466 2.05386 1.93738 1.85688 1.93743 1.90237 1.92537 1.90260 2.12199 2.06068 2.10051 2.10815 2.08437 2.09067 2.08100 2.10526 2.09693 0.00014 -3.14018 -0.00041 3.14131 3.14080 -0.00054 0.00073 -3.14061 0.00062 -3.14109 3.14085 -0.00086 -1.07665 3.13917 1.07150 2.06646 -0.00090 -2.06857 -0.00052 3.14122 -3.13998 0.00250 0.00134 -3.13936 0.00018 3.14051 -3.14118 -0.00086 -0.00094 3.14102 3.13984 -0.00139 -3.14124 0.00087 0.00124 -3.13983 3.14006 -0.00194 -0.00013 3.14106 -0.00002 -3.14146 3.14121 -0.00023 0.00056 -3.14138 -3.14067 0.00057 0.00056 -3.14119 -3.14062 0.00081 -0.00023 -3.14142 3.14085 -0.00034 0.00048 -3.14134 -3.14076 0.00061 -0.00066 3.14116 3.14053 -0.00084 0.00005 -0.00001 -0.00005 -0.00010 0.00005 0.00000 -0.00001 0.00002 -0.00004 -0.00001 -0.00004 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00003 0.00003 -0.00002 -0.00005 0.00004 0.00000 -0.00001 -0.00002 0.00003 -0.00004 0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00028 0.00007 -0.00010 -0.00010 0.00015 0.00009 0.00005 0.00005 -0.00017 0.00007 -0.00008 -0.00009 -0.00003 -0.00007 -0.00002 -0.00004 -0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00003 -0.00002 -0.00010 -0.00002 -0.00002 -0.00006 0.00000 0.00006 -0.00007 -0.00022 -0.00007 0.00012 -0.00004 -0.00002 0.00005 -0.00003 -0.00008 -0.00005 0.00014 -0.00004 -0.00001 0.00006 -0.00008 0.00011 -0.00002 0.00005 0.00005 -0.00010 0.00002 -0.00007 0.00006 0.00002 0.00008 -0.00010 -0.00014 0.00002 0.00000 0.00025 0.00008 -0.00021 0.00002 0.00006 -0.00007 0.00000 -0.00009 0.00008 0.00000 -0.00009 0.00009 -0.00025 -0.00138 0.00024 0.00012 0.00031 -0.00001 -0.00075 -0.00107 -0.00018 -0.00007 0.00077 0.00089 0.00234 0.00211 0.00235 0.00128 0.00105 0.00128 0.00052 0.00039 -0.00165 -0.00240 -0.00131 -0.00206 0.00020 0.00132 -0.00008 0.00103 0.00073 0.00042 0.00142 0.00110 -0.00021 -0.00071 -0.00096 -0.00146 0.00117 0.00115 -0.00008 -0.00009 0.00021 0.00003 0.00052 0.00035 -0.00047 -0.00017 -0.00077 -0.00048 -0.00055 -0.00037 -0.00053 -0.00036 0.00015 -0.00013 0.00064 0.00036 -0.00037 -0.00009 -0.00067 -0.00039 0.00053 0.00026 0.00081 0.00054 0.00003 -0.00008 -0.00003 -0.00017 0.00003 -0.00006 -0.00005 0.00004 0.00005 -0.00006 -0.00003 0.00007 0.00007 0.00003 0.00002 0.00000 0.00001 0.00005 0.00004 -0.00002 0.00004 -0.00004 0.00006 0.00000 0.00005 0.00000 0.00002 0.00001 -0.00001 -0.00009 0.00010 0.00002 -0.00006 0.00004 0.00002 -0.00001 -0.00009 0.00010 -0.00009 0.00010 -0.00002 0.00003 -0.00004 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00006 0.00006 0.00005 0.00008 -0.00014 -0.00003 -0.00005 0.00008 0.00002 0.00014 -0.00005 -0.00006 -0.00001 -0.00004 -0.00002 0.00002 0.00000 -0.00005 0.00005 0.00000 0.00004 -0.00002 -0.00002 0.00010 0.00012 0.00005 0.00021 0.00011 0.00027 -0.00054 -0.00038 -0.00019 -0.00034 0.00039 0.00023 0.00102 0.00100 0.00099 0.00037 0.00035 0.00035 0.00004 0.00023 0.00014 -0.00004 -0.00003 -0.00021 -0.00022 -0.00024 -0.00007 -0.00009 0.00013 0.00008 0.00030 0.00025 -0.00007 -0.00006 -0.00025 -0.00024 0.00009 0.00038 0.00011 0.00041 -0.00012 -0.00010 -0.00007 -0.00005 -0.00008 -0.00006 -0.00013 -0.00011 0.00000 -0.00002 -0.00030 -0.00032 0.00008 -0.00003 0.00007 -0.00004 -0.00010 -0.00011 -0.00012 -0.00013 0.00010 0.00011 0.00021 0.00022 0.00031 0.00000 -0.00013 -0.00027 0.00018 0.00004 0.00001 0.00009 -0.00012 0.00001 -0.00011 -0.00002 0.00004 -0.00005 0.00000 -0.00003 0.00000 0.00004 0.00005 0.00001 0.00004 -0.00006 0.00003 -0.00001 -0.00005 -0.00002 0.00000 -0.00005 0.00000 -0.00003 0.00004 -0.00021 -0.00013 0.00016 -0.00003 -0.00003 -0.00004 0.00007 -0.00017 0.00005 0.00012 -0.00001 -0.00006 0.00007 -0.00010 0.00012 -0.00002 0.00005 -0.00001 -0.00004 0.00007 0.00001 -0.00008 0.00000 0.00003 -0.00002 -0.00011 0.00015 -0.00004 0.00019 0.00007 -0.00025 0.00000 0.00008 -0.00008 -0.00005 -0.00004 0.00009 0.00004 -0.00012 0.00007 -0.00015 -0.00126 0.00028 0.00033 0.00042 0.00026 -0.00129 -0.00145 -0.00036 -0.00041 0.00117 0.00112 0.00336 0.00311 0.00334 0.00165 0.00140 0.00163 0.00056 0.00062 -0.00150 -0.00243 -0.00134 -0.00227 -0.00002 0.00108 -0.00016 0.00094 0.00086 0.00050 0.00171 0.00135 -0.00028 -0.00077 -0.00121 -0.00170 0.00126 0.00154 0.00004 0.00032 0.00009 -0.00006 0.00045 0.00030 -0.00054 -0.00023 -0.00090 -0.00059 -0.00055 -0.00040 -0.00083 -0.00068 0.00023 -0.00016 0.00071 0.00032 -0.00047 -0.00020 -0.00078 -0.00052 0.00064 0.00037 0.00102 0.00076 3.42726 3.52328 2.68241 2.67512 2.78711 2.45623 1.94645 2.74092 2.67073 2.75845 2.71873 2.67470 2.70723 2.71089 2.63368 2.06743 2.06959 2.64042 2.05661 2.08530 2.08024 2.08532 2.63393 2.07214 2.69703 2.07008 2.06928 1.56598 2.03648 2.21236 2.03434 2.03033 2.24316 1.96231 2.07771 2.04433 2.19392 2.04494 1.96498 2.16386 2.15434 2.11317 2.08564 2.08437 2.06976 2.09826 2.11516 2.10706 2.07561 2.10052 1.89502 2.24319 2.14497 2.12466 2.10469 2.05383 1.93727 1.85703 1.93738 1.90256 1.92544 1.90236 2.12199 2.06076 2.10044 2.10810 2.08433 2.09076 2.08104 2.10515 2.09700 -0.00002 -3.14144 -0.00013 -3.14154 3.14122 -0.00028 -0.00056 3.14113 0.00025 -3.14150 -3.14117 0.00026 -1.07329 -3.14091 1.07484 2.06812 0.00050 -2.06694 0.00004 -3.14135 -3.14148 0.00007 0.00000 3.14155 0.00016 3.14158 -3.14134 0.00008 -0.00008 3.14152 3.14155 -0.00004 -3.14152 0.00010 0.00003 -3.14153 3.14132 -0.00040 -0.00009 3.14138 0.00007 -3.14152 -3.14152 0.00007 0.00002 3.14157 -3.14158 -0.00002 0.00001 -3.14158 -3.14146 0.00013 0.00000 -3.14158 3.14156 -0.00002 0.00001 -3.14154 -3.14154 0.00009 -0.00002 3.14153 3.14156 -0.00007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000018 0.009860 0.001836 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.783807e-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 1 1 2 2 2 3 3 4 4 5 5 6 7 7 8 8 9 11 11 12 12 12 13 13 14 14 15 6 10 4 10 12 10 25 5 6 7 11 8 9 13 9 16 17 14 18 19 20 21 15 22 15 23 24 1.8135 1.8644 1.4195 1.4158 1.4748 1.2998 1.03 1.4504 1.4134 1.4597 1.4387 1.4154 1.4326 1.4346 1.3937 1.0941 1.0952 1.3972 1.0883 1.1035 1.1008 1.1035 1.3938 1.0965 1.4272 1.0954 1.095 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 4 4 10 10 2 2 5 4 4 7 1 1 4 5 5 9 6 6 9 7 7 8 1 1 2 5 5 14 2 2 2 19 19 20 7 7 15 11 11 15 13 13 14 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 10 10 12 12 25 5 6 6 7 11 11 4 8 8 9 13 13 9 16 16 8 17 17 2 3 3 14 18 18 19 20 21 20 21 21 15 22 22 15 23 23 14 24 24 89.727 116.6822 126.7608 116.5569 116.3411 128.5312 112.4233 119.0455 117.1332 125.7046 117.1622 112.5947 123.9775 123.4277 121.0766 119.5017 119.4216 118.5943 120.2145 121.1912 120.7226 118.9241 120.3532 108.5727 128.5248 122.9025 121.7345 120.5883 117.6773 111.0039 106.3914 111.0064 108.9978 110.3157 109.0111 121.5812 118.0682 120.3506 120.7881 119.4255 119.7865 119.2323 120.6225 120.1452 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 6 6 10 10 12 12 4 4 12 12 4 4 4 10 10 10 25 25 2 2 6 6 2 2 5 5 4 4 11 11 4 4 7 7 1 1 4 4 5 5 13 13 5 5 9 9 6 6 16 16 5 5 18 18 7 7 22 22 11 11 23 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 13 13 13 13 14 14 14 6 6 10 10 4 4 4 4 10 10 10 10 12 12 12 12 12 12 10 10 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 9 9 9 9 13 13 13 13 9 9 9 9 14 14 14 14 15 15 15 15 15 15 15 4 8 2 3 5 6 5 6 1 3 1 3 19 20 21 19 20 21 1 2 7 11 7 11 1 8 1 8 9 13 9 13 14 18 14 18 9 16 9 16 8 17 8 17 15 22 15 22 7 17 7 17 15 23 15 23 14 24 14 24 13 24 13 0.0078 -179.9192 -0.0234 -180.0162 179.9545 -0.0307 0.0418 180.0565 0.0354 -179.9714 -180.0428 -0.0495 -61.6875 -180.1388 61.3925 118.3996 -0.0517 -118.5203 -0.0297 -180.0215 -179.9076 0.1434 0.0768 180.1278 0.0102 179.9377 -179.9766 -0.0491 -0.0538 179.9671 179.8996 -0.0795 -179.98 0.0499 0.071 -179.899 179.9121 -0.1109 -0.0072 179.9697 -0.001 -179.9922 -180.0218 -0.013 0.0322 180.0123 -179.9472 0.0328 0.0323 -179.9767 -179.9445 0.0466 -0.0133 -179.9904 179.9576 -0.0195 0.0274 -179.9852 -179.9522 0.0352 -0.0376 179.975 179.9394 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.20679999999993 AuxInfo=1/0/N:12,15,14,13,11,9,8,7,5,6,4,10,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:25SNN2C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;s2;s4;s1s4;s5;s6;s7s8;s1s2s3;s5;s2;s7;s11;s13s14;s8;s9;s11;s12;s12;s12;s13;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.624778 0.000000 2.786563 2.392359 0.000000 2.609171 1.420583 3.607332 0.000000 3.977923 2.569486 4.930936 1.441631 0.000000 1.743134 2.353087 3.833694 1.398334 2.447830 0.000000 4.510145 3.807180 6.051052 2.447185 1.426458 2.773582 0.000000 2.796390 3.689682 5.211459 2.469347 2.873972 1.407118 2.438670 0.000000 4.036471 4.235601 6.155570 2.827786 2.491333 2.387201 1.432889 1.372512 0.000000 1.812659 1.425761 1.277922 2.396768 3.786018 2.567405 4.818801 3.959084 4.878277 0.000000 5.143088 3.126898 5.478763 2.542951 1.427885 3.786266 2.447291 4.297281 3.773362 4.530087 0.000000 4.022028 1.479145 2.885010 2.555066 3.152706 3.733941 4.547713 4.983896 5.295416 2.495631 3.060548 0.000000 5.941885 5.027668 7.356610 3.763607 2.467058 4.205446 1.432082 3.734324 2.474289 6.159926 2.800220 5.514265 0.000000 6.385956 4.496728 6.850655 3.788066 2.443260 4.887810 2.816648 5.103046 4.248329 5.892628 1.373284 4.345425 2.419328 0.000000 6.731280 5.302094 7.693943 4.275403 2.835701 5.061450 2.439124 4.875626 3.734656 6.602746 2.425184 5.437925 1.371826 1.422612 0.000000 2.986950 4.519626 5.678753 3.444087 3.963609 2.168120 3.439380 1.090116 2.154790 4.502426 5.386651 5.885449 4.626585 6.168519 5.849534 0.000000 4.935029 5.323452 7.199585 3.915832 3.461986 3.386551 2.174802 2.143269 1.088475 5.923984 4.620644 6.365082 2.673584 4.850483 4.041701 2.500417 0.000000 5.236182 2.844508 5.004295 2.794521 2.181889 4.171932 3.438643 4.960007 4.662518 4.258067 1.093847 2.351742 3.893360 2.134029 3.414695 6.031736 5.587678 0.000000 4.742790 2.129833 3.752689 2.884902 3.062598 4.208901 4.482740 5.341568 5.440801 3.327878 2.544856 1.107907 5.251575 3.721535 4.958317 6.320585 6.477956 1.590650 0.000000 4.349550 2.134798 2.443051 3.459214 4.222122 4.466138 5.610604 5.806752 6.268169 2.586500 4.119078 1.109502 6.611923 5.378467 6.520703 6.619678 7.350154 3.303596 1.785061 0.000000 4.459030 2.147484 3.500635 2.892066 3.289501 4.041109 4.584946 5.171832 5.375341 3.097823 3.143872 1.103055 5.450850 4.293391 5.336219 6.082565 6.397297 2.569314 1.805387 1.790049 0.000000 6.545978 5.955890 8.222758 4.618495 3.444734 4.809058 2.173240 4.040205 2.671093 6.989318 3.889867 6.541384 1.089717 3.415799 2.143962 4.749219 2.406996 4.982943 6.324880 7.636101 6.452981 0.000000 7.286368 5.181750 7.445443 4.683715 3.434331 5.873482 3.905086 6.172426 5.336199 6.605053 2.145216 4.758645 3.394332 1.088764 2.169448 7.243772 5.915613 2.466591 3.980648 5.695998 4.682351 4.302377 0.000000 7.809107 6.370846 8.762531 5.364622 3.924743 6.124487 3.434858 5.844115 4.619562 7.685842 3.400408 6.421132 2.147235 2.171162 1.089405 6.768005 4.741169 4.296802 5.877040 7.489117 6.272423 2.490453 2.477302 0.000000 2.973518 3.313701 1.013083 4.397761 5.783342 4.361396 6.805734 5.662263 6.742171 2.002041 6.432223 3.894687 8.159741 7.804811 8.587574 5.958175 7.741707 5.999768 4.759957 3.397413 4.456438 8.970949 8.431972 9.666054 0.000000 1.1012789 0.4261458 0.3091016 -9.93872 -9.93423 -9.92847 -9.91985 -9.91579 -9.90841 -9.90782 -9.90750 -9.90641 -9.90629 -7.71406 -5.73616 -5.73150 -5.72405 -0.91992 -0.82699 -0.80307 -0.78046 -0.73560 -0.70763 -0.68030 -0.65735 -0.64222 -0.57811 -0.56674 -0.55677 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1.23326 1.26310 1.35297 1.37842 1.40471 1.47751 1.51182 5.09874 5.13105 5.24128 7.51955 22.25588 22.43908 22.47836 22.54297 22.56999 22.58251 22.61838 22.67711 22.69663 22.73488 22.78379 22.80728 31.50648 31.53434 191.80145 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 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 -88.10944 -14.05819 -13.97588 -10.00177 -9.96061 -9.93872 -9.93423 -9.92847 -9.91985 -9.91579 -9.90841 -9.90782 -9.90750 -9.90641 -9.90629 -7.71406 -5.73616 -5.73150 -5.72405 -0.91992 -0.82699 -0.80307 -0.78046 -0.73560 -0.70763 -0.68030 -0.65735 -0.64222 -0.57811 -0.56674 -0.55677 -0.52440 -0.48386 -0.47039 -0.45997 -0.44322 -0.44099 -0.42333 -0.40905 -0.39327 -0.38795 -0.37370 -0.36755 -0.36019 -0.34648 -0.34457 -0.32798 -0.30705 -0.30472 -0.29732 -0.27669 -0.25919 -0.23046 -0.21811 -0.21325 -0.17182 -0.06872 -0.04467 -0.01818 -0.00854 -0.00301 0.04930 0.05435 0.07403 0.08649 0.09835 0.11233 0.12275 0.12396 0.13221 0.13451 0.15358 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5.559288 1.393797 1.427237 0.000000 3.031330 4.534356 5.763019 3.471047 3.992321 2.181481 3.456230 1.094053 2.172245 4.547152 5.427753 5.953814 4.645917 6.215070 5.896594 0.000000 5.018443 5.360469 7.281557 3.956443 3.500563 3.416827 2.183885 2.164342 1.095177 5.981851 4.656859 6.473011 2.682804 4.882231 4.074291 2.513733 0.000000 5.390706 2.932836 5.055091 2.849196 2.201792 4.243506 3.473842 5.022492 4.707185 4.336240 1.088289 2.391487 3.910496 2.132889 3.424854 6.102271 5.636879 0.000000 4.688824 2.135249 3.533493 2.939550 3.249601 4.199475 4.669550 5.364761 5.543739 3.189405 2.901815 1.103487 5.498490 4.110408 5.290863 6.314349 6.593536 2.099304 0.000000 4.265033 2.074364 2.204217 3.428367 4.250942 4.408208 5.668738 5.773712 6.287064 2.427518 4.214132 1.100795 6.704080 5.524404 6.659731 6.574875 7.381207 3.436218 1.794516 0.000000 4.688790 2.135316 3.535313 2.937807 3.246459 4.198109 4.665508 5.362351 5.540118 3.190224 2.899894 1.103534 5.493854 4.107527 5.286583 6.312425 6.589527 2.101162 1.811366 1.794703 0.000000 6.644465 6.004224 8.288824 4.658967 3.483402 4.840335 2.177314 4.059572 2.669001 7.046249 3.919597 6.664190 1.096537 3.434962 2.165545 4.762595 2.407178 5.007032 6.554643 7.728206 6.549713 0.000000 7.416849 5.244787 7.475795 4.724628 3.462726 5.925458 3.937627 6.220602 5.369769 6.659693 2.157819 4.828248 3.424836 1.095449 2.188692 7.295257 5.958331 2.440931 4.393489 5.847450 4.391736 4.340479 0.000000 7.946192 6.453720 8.837228 5.427509 3.979494 6.183725 3.462685 5.889533 4.641928 7.767100 3.443731 6.559703 2.167163 2.192205 1.095016 6.809498 4.764206 4.317577 6.236817 7.655658 6.232291 2.505649 2.521333 0.000000 2.966807 3.292315 1.030016 4.397007 5.788874 4.372871 6.840866 5.686233 6.781518 1.984537 6.457113 3.820093 8.196072 7.853799 8.643194 5.994857 7.786056 6.060988 4.536878 3.192563 4.538489 9.010967 8.468246 9.729951 0.000000 1.0768413 0.4154340 0.3003708 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= 175 175 175 175 175 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 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= 6555 NPrTT= 33240 LenC2= 6056 LenP2D= 20515. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 3.40D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 175 175 175 175 175 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -969.688938604896 -969.419661572589 0.269277032307 -969.875670619314 -0.456009046725 -969.930277191141 -0.054606571827 -969.982456112030 -0.052178920888 -969.986020058454 -0.003563946425 -969.986617508720 -0.000597450266 -969.986684190891 -0.000066682171 -969.986695570906 -0.000011380015 -969.986695954743 -0.000000383837 -969.986823182511 -0.000127227768 -969.986823249952 -0.000000067441 -969.986823212968 0.000000036984 -969.986823458380 -0.000000245411 -969.986823470809 -0.000000012430 -969.986823471093 -0.000000000283 -969.986823471169 -0.000000000076 -969.986823471158 0.000000000011 -969.986823471147 0.000000000011 -969.986823471 19 9.666608864015e+02 -4.328842031852e+03 1.365287766311e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.59078041e-01 3.61770604e-02 -1.72746915e-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 16 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.031628672 -0.026763823 0.001223623 -0.002004946 0.002029276 -0.010618408 -0.003390432 0.026351996 -0.000542821 0.005485650 0.009814640 0.003075701 -0.013083800 0.007481886 0.000304001 0.013652300 0.003147545 -0.000631184 0.011285003 -0.015026174 -0.002140224 -0.010244722 -0.007240251 0.000689706 0.015710163 0.003710153 -0.001067530 0.011981523 0.005223162 0.005333490 -0.016087314 0.007588334 0.001755387 -0.005955907 0.008717020 0.009884733 -0.006691187 -0.013193482 -0.000960995 0.014921553 0.003332408 0.000509363 0.010897256 0.013583169 0.000309001 -0.000677260 -0.002711602 -0.000181764 0.003054024 -0.003431477 -0.000165780 0.008831985 -0.003188655 -0.001530493 -0.009581795 -0.000427763 -0.003709399 0.001575310 -0.009195331 0.000305449 0.002648256 -0.001611929 -0.001246240 0.002487290 -0.003628213 -0.000064217 0.000386562 0.004534671 0.000712555 0.004215645 -0.000338209 -0.000109949 -0.007786485 -0.008757352 -0.001134005 0.031628672 0.008860436 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -969.999849918804 -970.000243929884 -0.000394011079 -970.000244767397 -0.000000837513 -970.000333240210 -0.000088472813 -970.000331463786 0.000001776424 -970.000333728210 -0.000002264423 -970.000333691099 0.000000037110 -970.000333749007 -0.000000057908 -970.000333752545 -0.000000003538 -970.000333752651 -0.000000000106 -970.000333752688 -0.000000000037 -970.000333752715 -0.000000000028 -970.000333753 12 9.660589360759e+02 -4.304551162760e+03 1.353484250870e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 -88.113706 -14.061567 -13.981418 -10.005220 -9.967734 -9.945627 -9.935566 -9.931922 -9.924986 -9.919788 -9.913374 -9.912195 -9.911657 -9.911186 -9.910119 -7.715559 -5.737874 -5.733833 -5.725513 -0.919050 -0.821919 -0.797179 -0.770191 -0.727784 -0.706443 -0.677694 -0.656080 -0.640197 -0.579269 -0.564961 -0.555791 -0.519537 -0.480252 -0.466405 -0.453134 -0.440011 -0.437563 -0.424636 -0.405951 -0.389625 -0.386691 -0.371531 -0.366102 -0.363777 -0.345735 -0.341339 -0.330617 -0.306968 -0.303147 -0.300948 -0.276303 -0.256881 -0.230499 -0.225465 -0.213044 -0.172645 -0.072916 -0.048997 -0.027702 -0.022232 -0.003455 0.033692 0.044782 0.077465 0.082351 0.099885 0.106505 0.116020 0.118470 0.127727 0.130876 0.145473 0.157443 0.170796 0.178749 0.182288 0.185700 0.204532 0.215236 0.219251 0.231322 0.238073 0.241720 0.259074 0.265661 0.270803 0.285538 0.292728 0.317138 0.317634 0.323652 0.332039 0.335889 0.340284 0.352166 0.354433 0.359580 0.369875 0.370642 0.382053 0.386853 0.394531 0.402801 0.407101 0.414607 0.421849 0.425897 0.433809 0.437237 0.451765 0.465151 0.481743 0.491030 0.498825 0.517238 0.541007 0.545617 0.570713 0.578366 0.580351 0.600298 0.608314 0.618735 0.638158 0.638785 0.669151 0.676675 0.702324 0.725220 0.747744 0.758486 0.786379 0.824450 0.879640 0.887723 0.910776 0.921847 0.944347 0.961156 0.963631 0.985765 0.998704 1.022825 1.049624 1.067434 1.086122 1.109249 1.126359 1.151619 1.177449 1.188187 1.210402 1.237063 1.261824 1.355755 1.394415 1.426404 1.468183 1.549891 5.095938 5.124628 5.221923 7.494843 22.251014 22.431341 22.476016 22.551532 22.568649 22.578318 22.618502 22.663831 22.683288 22.726143 22.765533 22.785996 31.502472 31.529075 191.766729 121.095704 22.046121 22.047350 15.957841 15.954917 15.953008 15.954528 15.956498 15.953983 15.954618 15.953965 15.955410 15.954091 15.955724 15.954223 18.391662 17.453171 17.458480 17.471656 1.841285 1.881946 1.655565 1.662541 1.729974 1.680000 1.602207 1.941118 1.676048 1.625111 1.453258 1.657239 1.515137 1.305273 1.627895 1.334317 1.400600 1.466322 1.064459 1.462574 1.286756 1.536792 1.449299 1.003770 1.353005 1.354760 1.091611 1.761731 1.637587 1.114769 1.485745 1.252579 1.406715 1.337637 1.863591 1.461886 1.625415 1.482992 1.487715 1.991957 1.717441 1.718291 2.480636 1.682494 1.347696 1.757438 1.323447 1.108274 1.375866 1.624882 1.158560 1.244394 1.272239 1.362762 1.992612 1.261465 1.484786 1.333385 1.307613 1.270569 1.147791 1.280735 1.201094 1.201471 1.417512 1.312518 1.863336 2.078129 1.312198 1.743905 1.447531 1.860177 1.331408 1.594764 1.812524 1.472088 1.974698 1.961722 1.431157 1.665795 1.718480 2.132949 1.980551 2.245308 2.107301 1.578448 2.492301 1.544112 1.557129 2.236366 2.024625 2.113417 1.924944 2.165187 1.571498 2.783497 2.340162 1.849803 2.646239 2.326699 2.600836 2.192808 2.053798 2.660639 2.238871 3.273107 2.809385 2.195905 2.728347 2.523319 2.506909 2.374521 2.081028 2.390379 2.918863 2.976645 2.889236 2.847723 2.903180 2.983609 2.903734 2.903952 2.959684 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13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 0.74108 1.22729 0.97868 1.00624 1.08843 0.85731 1.79250 1.79332 1.80935 0.21145 0.21122 0.20924 0.62792 0.63889 0.83789 0.38267 0.44704 0.91102 1.15914 0.83110 0.81778 0.71670 0.94671 0.96214 1.17795 0.05603 0.12344 0.42147 1.15967 0.83056 0.87446 0.75605 0.91528 1.08663 0.95440 0.06777 0.31596 0.37161 1.17432 0.81390 0.75723 0.30216 0.88247 0.86831 0.83663 -0.26455 -0.11119 0.19537 1.17432 0.81383 0.74811 0.47573 0.88676 0.92092 0.80189 -0.14724 -0.15041 0.21822 1.17432 0.81393 0.73251 0.73140 0.82937 0.93122 0.84990 0.00945 0.12930 0.28466 1.17436 0.81384 0.75511 0.45332 0.91804 0.91257 0.77356 -0.19815 -0.26734 0.21014 1.17435 0.81408 0.74934 0.53755 0.91936 0.93190 0.77491 0.02380 0.14121 0.23106 1.17435 0.81404 0.74997 0.55599 0.92715 0.91872 0.77786 0.20503 0.11081 0.25650 1.17455 0.81417 0.77372 0.41389 0.87233 0.83003 0.80759 0.02994 0.22057 0.23794 1.17435 0.81400 0.75194 0.53587 0.93635 0.92198 0.76431 0.05055 0.10888 0.26237 1.17422 0.81433 0.73345 0.72495 1.00626 0.74192 0.95102 0.24417 0.08310 0.19486 1.17438 0.81400 0.75314 0.55738 0.91477 0.94181 0.75655 0.09002 0.18645 0.25040 1.17440 0.81411 0.75227 0.54354 0.91941 0.93305 0.75567 0.02273 0.12433 0.24687 1.17440 0.81415 0.75383 0.53113 0.93893 0.91610 0.75503 0.14596 -0.03174 0.24580 0.51418 0.24133 0.51519 0.24149 0.52198 0.23306 0.51166 0.25105 0.50067 0.19816 0.51161 0.25092 0.51628 0.24247 0.51618 0.25575 0.51592 0.25268 0.49856 0.24570 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 S N N C C C C C C C C C C C C H H H H H H H H H H 0.228481 -0.212454 -0.332408 0.545356 0.257859 -0.486071 0.454547 -0.297541 -0.490435 -0.174723 -0.320615 -0.668278 -0.438914 -0.286372 -0.243592 0.244493 0.243313 0.244963 0.237293 0.301162 0.237472 0.241254 0.228068 0.231408 0.255733 0.00000 7.00339280e-01 4.77007148e-02 3.12292184e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7801 0.1212 0.0079 1.7842 -89.5168 -84.6146 -100.8558 2.6827 0.0421 0.0050 2.1456 7.0479 -9.1934 2.6827 0.0421 0.0050 81.3984 21.2530 2.3689 42.2199 -11.5726 0.8526 14.5522 11.9991 0.8621 -0.1342 -2927.1392 -1250.8821 -119.7960 39.7475 -5.8560 -46.6776 0.1646 -9.0261 0.1319 -798.4692 -625.9407 -271.0819 0.8141 -2.9272 -23.6849 0 -970.0003338 6.263E-9 3.367E-5 1.5951792,5.2399109,-6.8350901,1.9945394,0.0312974,0.0036979 C01 [X(C12H10N2S1)] 0.7003393 0.0477007 0.0031229 @ -0.000059920 0.000014444 0.000016771 -0.000050908 -0.000088268 -0.000030435 -0.000000608 0.000014000 -0.000008253 -0.000121529 -0.000025068 0.000012798 0.000066730 0.000041826 0.000055756 0.000114166 0.000025155 -0.000063057 0.000011519 0.000011568 -0.000006949 -0.000013882 -0.000025535 0.000045214 -0.000018288 -0.000004015 -0.000008560 0.000096180 -0.000010191 0.000025534 -0.000030132 -0.000042543 -0.000018539 0.000024313 0.000040078 -0.000018878 -0.000010820 -0.000016029 0.000006145 0.000029076 0.000009069 0.000014605 -0.000016452 0.000028800 -0.000009477 0.000015692 0.000004295 -0.000031780 0.000004437 0.000001514 0.000006851 -0.000018889 0.000017842 -0.000017797 -0.000003939 0.000006545 0.000011356 -0.000008517 0.000018942 -0.000000985 -0.000014613 -0.000020243 0.000017168 0.000006671 0.000013604 -0.000007824 -0.000010705 0.000000608 -0.000009457 0.000000033 -0.000004875 0.000012396 0.000010384 -0.000011524 0.000007397 204.20679999999993 AuxInfo=1/0/N:12,15,14,13,11,9,8,7,5,6,4,10,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:25SNN2C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;s2;s4;s1s4;s5;s6;s7s8;s1s2s3;s5;s2;s7;s11;s13s14;s8;s9;s11;s12;s12;s12;s13;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000291846 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C12H10N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.20679999999993 0 1 AuxInfo=1/0/N:12,15,14,13,11,9,8,7,5,6,4,10,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:25SNN2C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;s2;s4;s1s4;s5;s6;s7s8;s1s2s3;s5;s2;s7;s11;s13s14;s8;s9;s11;s12;s12;s12;s13;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28454.inp" -scrdir="/scratch/" chk=000291846-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 000291846 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 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000046 0.010423 0.002452 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.919203e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1015.0076185885 178 412 178 56 56 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.20679999999993 AuxInfo=1/0/N:12,15,14,13,11,9,8,7,5,6,4,10,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:25SNN2C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;s2;s4;s1s4;s5;s6;s7s8;s1s2s3;s5;s2;s7;s11;s13s14;s8;s9;s11;s12;s12;s12;s13;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.676186 0.000000 2.860820 2.385987 0.000000 2.693644 1.419537 3.630608 0.000000 4.071483 2.585311 4.952150 1.450389 0.000000 1.813463 2.354409 3.887770 1.413351 2.468130 0.000000 4.612018 3.848133 6.111805 2.483032 1.459704 2.803008 0.000000 2.856743 3.700700 5.278639 2.490976 2.898540 1.415400 2.456561 0.000000 4.126020 4.266106 6.230011 2.861358 2.518309 2.415352 1.432587 1.393685 0.000000 1.864440 1.415757 1.299765 2.413368 3.809512 2.594720 4.870954 3.995935 4.931364 0.000000 5.260430 3.174865 5.505065 2.570852 1.438744 3.825804 2.473498 4.333703 3.800259 4.573229 0.000000 4.080430 1.474782 2.790482 2.587643 3.206008 3.776636 4.648693 5.050340 5.388968 2.458928 3.116495 0.000000 6.046434 5.074740 7.414127 3.800482 2.500229 4.237410 1.434568 3.756251 2.475762 6.213584 2.823135 5.625918 0.000000 6.520672 4.568377 6.901599 3.836609 2.477286 4.941752 2.842178 5.147687 4.274351 5.959124 1.397228 4.442409 2.433641 0.000000 6.866315 5.374862 7.760466 4.332551 2.884535 5.119414 2.468796 4.924049 3.762579 6.676381 2.455757 5.559288 1.393797 1.427236 0.000000 3.031330 4.534356 5.763019 3.471046 3.992321 2.181481 3.456231 1.094053 2.172245 4.547151 5.427753 5.953814 4.645917 6.215070 5.896594 0.000000 5.018443 5.360469 7.281558 3.956443 3.500563 3.416827 2.183885 2.164341 1.095178 5.981851 4.656859 6.473011 2.682805 4.882231 4.074291 2.513733 0.000000 5.390706 2.932836 5.055092 2.849197 2.201791 4.243506 3.473841 5.022492 4.707185 4.336240 1.088288 2.391488 3.910495 2.132889 3.424854 6.102271 5.636879 0.000000 4.688824 2.135249 3.533493 2.939550 3.249601 4.199475 4.669550 5.364761 5.543739 3.189405 2.901815 1.103487 5.498490 4.110408 5.290863 6.314349 6.593536 2.099304 0.000000 4.265034 2.074364 2.204217 3.428368 4.250942 4.408208 5.668738 5.773712 6.287064 2.427518 4.214132 1.100795 6.704080 5.524405 6.659732 6.574875 7.381207 3.436219 1.794516 0.000000 4.688791 2.135317 3.535314 2.937808 3.246459 4.198109 4.665508 5.362351 5.540118 3.190225 2.899894 1.103533 5.493854 4.107528 5.286583 6.312426 6.589527 2.101162 1.811365 1.794703 0.000000 6.644466 6.004224 8.288825 4.658968 3.483403 4.840335 2.177314 4.059572 2.669002 7.046249 3.919597 6.664191 1.096538 3.434962 2.165545 4.762596 2.407179 5.007032 6.554644 7.728207 6.549713 0.000000 7.416848 5.244787 7.475795 4.724628 3.462725 5.925457 3.937626 6.220601 5.369768 6.659693 2.157819 4.828248 3.424836 1.095448 2.188692 7.295256 5.958330 2.440930 4.393489 5.847450 4.391735 4.340479 0.000000 7.946193 6.453720 8.837229 5.427510 3.979494 6.183725 3.462685 5.889533 4.641928 7.767100 3.443731 6.559703 2.167163 2.192205 1.095016 6.809499 4.764207 4.317577 6.236818 7.655659 6.232291 2.505649 2.521333 0.000000 2.966807 3.292315 1.030016 4.397007 5.788874 4.372871 6.840866 5.686233 6.781517 1.984537 6.457114 3.820094 8.196072 7.853800 8.643195 5.994856 7.786056 6.060989 4.536879 3.192563 4.538490 9.010968 8.468245 9.729951 0.000000 C12H10N2S 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 0 204.20679999999993 AuxInfo=1/0/N:12,15,14,13,11,9,8,7,5,6,4,10,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:25SNN2C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;s2;s4;s1s4;s5;s6;s7s8;s1s2s3;s5;s2;s7;s11;s13s14;s8;s9;s11;s12;s12;s12;s13;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.0768414 0.4154340 0.3003708 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= 6555 NPrTT= 33240 LenC2= 6056 LenP2D= 20515. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 3.40D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 175 175 175 175 175 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -969.711791758706 -969.364960472474 0.346831286232 -969.887484769186 -0.522524296711 -969.950102623538 -0.062617854353 -969.993954665134 -0.043852041596 -969.999001501312 -0.005046836178 -970.000078620690 -0.001077119377 -970.000173661369 -0.000095040679 -970.000193232967 -0.000019571598 -970.000194232225 -0.000000999259 -970.000334689338 -0.000140457113 -970.000334706173 -0.000000016835 -970.000334793282 -0.000000087109 -970.000335031891 -0.000000238609 -970.000335052767 -0.000000020876 -970.000335053325 -0.000000000558 -970.000335053426 -0.000000000101 -970.000335053449 -0.000000000022 -970.000335053457 -0.000000000008 -970.000335053 19 9.660590073707e+02 -4.304551293000e+03 1.353484331988e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890006. IVT= 116080 IEndB= 116080 NGot= 939524096 MDV= 812501671 LenX= 812501671 LenY= 812469546 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= 15931 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129781482. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.76D-15 1.28D-09 XBig12= 7.58D+02 1.56D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.76D-15 1.28D-09 XBig12= 1.58D+02 1.83D+00. 75 vectors produced by pass 2 Test12= 8.76D-15 1.28D-09 XBig12= 1.35D+00 1.12D-01. 75 vectors produced by pass 3 Test12= 8.76D-15 1.28D-09 XBig12= 7.80D-04 5.14D-03. 63 vectors produced by pass 4 Test12= 8.76D-15 1.28D-09 XBig12= 2.33D-07 7.17D-05. 16 vectors produced by pass 5 Test12= 8.76D-15 1.28D-09 XBig12= 2.01D-11 4.54D-07. 2 vectors produced by pass 6 Test12= 8.76D-15 1.28D-09 XBig12= 3.07D-15 8.16D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 381 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.536 0.049 182.180 0.019 0.025 64.173 533.039 6.881 434.303 0.082 0.065 98.001 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1312.200S 2018-04-10T17:25:39.000+02:00 -88.11372 -14.06156 -13.98142 -10.00522 -9.96772 -9.94562 -9.93556 -9.93192 -9.92498 -9.91978 -9.91337 -9.91220 -9.91165 -9.91119 -9.91011 -7.71557 -5.73788 -5.73384 -5.72552 -0.91905 -0.82192 -0.79718 -0.77019 -0.72779 -0.70644 -0.67769 -0.65608 -0.64019 -0.57927 -0.56496 -0.55579 -0.51954 -0.48025 -0.46640 -0.45313 -0.44001 -0.43756 -0.42464 -0.40595 -0.38962 -0.38669 -0.37153 -0.36610 -0.36378 -0.34573 -0.34134 -0.33062 -0.30697 -0.30314 -0.30095 -0.27630 -0.25688 -0.23050 -0.22546 -0.21304 -0.17264 -0.07291 -0.04899 -0.02771 -0.02223 -0.00345 0.03370 0.04478 0.07747 0.08236 0.09989 0.10650 0.11602 0.11847 0.12773 0.13088 0.14548 0.15746 0.17081 0.17875 0.18229 0.18571 0.20454 0.21525 0.21924 0.23134 0.23807 0.24173 0.25908 0.26573 0.27082 0.28555 0.29277 0.31716 0.31764 0.32365 0.33204 0.33589 0.34029 0.35217 0.35443 0.35959 0.36989 0.37065 0.38209 0.38684 0.39453 0.40280 0.40711 0.41463 0.42185 0.42589 0.43380 0.43724 0.45176 0.46516 0.48174 0.49103 0.49881 0.51723 0.54101 0.54562 0.57071 0.57836 0.58034 0.60028 0.60832 0.61875 0.63813 0.63878 0.66915 0.67669 0.70233 0.72520 0.74774 0.75847 0.78634 0.82445 0.87966 0.88773 0.91079 0.92186 0.94436 0.96116 0.96365 0.98580 0.99870 1.02283 1.04962 1.06744 1.08612 1.10926 1.12636 1.15163 1.17746 1.18818 1.21043 1.23707 1.26184 1.35575 1.39442 1.42641 1.46818 1.54990 5.09593 5.12461 5.22191 7.49483 22.25102 22.43134 22.47602 22.55153 22.56865 22.57833 22.61851 22.66384 22.68329 22.72615 22.76554 22.78600 31.50248 31.52908 191.76672 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 S N N C C C C C C C C C C C C H H H H H H H H H H 0.228499 -0.212385 -0.332449 0.545552 0.257905 -0.486311 0.454647 -0.297466 -0.490507 -0.174630 -0.320783 -0.668292 -0.438924 -0.286412 -0.243606 0.244474 0.243336 0.244949 0.237283 0.301174 0.237462 0.241260 0.228077 0.231412 0.255733 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 S N N C C C C C C C C C C C C 0.228499 -0.212385 -0.076715 0.545552 0.257905 -0.486311 0.454647 -0.052992 -0.247170 -0.174630 -0.075834 0.107627 -0.197664 -0.058334 -0.012194 0.00000 7.01937108e-01 -1.27185134e-02 3.37896365e-04 2.58536270e+02 4.85256241e-02 1.82180446e+02 1.86307215e-02 2.49722500e-02 6.41731093e+01 -9.9266 -6.6956 -0.3474 -0.0024 -0.0020 -0.0019 31.8974 80.5568 117.3947 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.6787 80.5553 117.3945 194.5024 216.1908 250.0223 299.7323 310.3595 315.7155 357.7831 398.0411 423.4065 442.0191 461.7149 504.0332 509.4085 548.3130 551.6340 591.7792 628.4799 661.1627 671.7993 685.6803 749.2738 757.8873 792.0349 811.9455 835.1799 866.0824 879.6975 937.5268 945.4622 964.5806 989.9188 1019.8809 1040.8069 1080.9991 1121.8619 1133.1858 1156.0371 1160.1566 1180.7931 1227.5296 1252.8864 1261.8612 1305.4479 1383.6584 1396.4046 1404.2755 1423.8290 1440.7323 1451.6769 1484.1135 1505.2370 1523.2203 1573.2761 1589.0426 1625.0715 1635.0674 2988.5339 3085.5967 3106.1498 3124.4050 3137.3338 3138.8656 3161.1211 3163.4310 3222.0017 3472.1651 3.1757 4.9636 6.0736 3.8705 5.1977 3.6981 1.8710 2.0503 4.4912 6.0803 4.4116 2.9327 6.7402 7.6048 3.7550 5.2634 6.3728 4.0333 5.4160 7.5770 6.8019 3.7793 1.2247 1.2600 5.2852 2.7195 1.4156 4.1928 6.2547 1.7492 2.7074 1.3362 1.4055 1.3522 2.6121 2.2258 2.2149 1.2897 1.8268 1.4459 1.9768 1.1813 2.0693 2.4561 1.7288 2.6431 2.6775 3.6952 5.3246 1.7886 2.0497 2.0855 1.1245 1.0471 3.5955 7.3372 6.7883 6.3446 6.4439 1.0333 1.1037 1.0997 1.0866 1.0897 1.0887 1.0989 1.0980 1.0908 1.0789 0.0019 0.0190 0.0493 0.0863 0.1431 0.1362 0.0990 0.1164 0.2638 0.4586 0.4118 0.3098 0.7759 0.9552 0.5620 0.8047 1.1289 0.7231 1.1175 1.7633 1.7518 1.0049 0.3393 0.4168 1.7886 1.0051 0.5498 1.7231 2.7642 0.7975 1.4021 0.7037 0.7705 0.7807 1.6008 1.4206 1.5249 0.9563 1.3821 1.1385 1.5677 0.9704 1.8372 2.2716 1.6219 2.6539 3.0202 4.2453 6.1864 2.1363 2.5068 2.5894 1.4594 1.3979 4.9151 10.7002 10.0991 9.8718 10.1500 5.4375 6.1910 6.2513 6.2498 6.3197 6.3196 6.4696 6.4739 6.6720 7.6638 1.2132 0.1077 1.9427 9.3798 1.1194 0.5541 0.0247 0.2459 0.2129 0.1000 17.2004 7.4657 15.3222 10.1107 0.0034 3.9902 6.0662 0.8500 19.4126 1.5898 7.9404 1.1329 103.8664 24.5356 3.9391 23.1998 56.8876 17.8251 2.0804 14.5455 133.0242 0.0021 3.2092 0.7639 131.5685 30.5768 87.6183 0.0837 47.3077 2.0966 20.6212 4.1850 0.8695 22.0104 3.4260 18.0956 68.8305 28.4881 21.5972 19.5504 81.4219 27.8589 51.8788 17.8769 44.5922 6.3403 8.4448 117.4416 376.1430 37.9800 21.8024 1.2870 1.4718 5.7688 13.7590 32.2762 15.1194 9.3003 44.3903 16 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.09 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 -0.05 0.00 0.00 -0.11 0.00 0.00 0.05 0.00 0.00 0.15 0.00 0.00 -0.29 0.00 0.00 -0.07 0.00 0.00 0.17 0.00 0.00 0.04 0.00 0.00 -0.05 0.00 0.00 -0.17 0.00 0.00 0.28 0.18 0.19 -0.26 0.00 0.00 -0.56 -0.18 -0.19 -0.26 0.00 0.00 -0.15 0.00 0.00 0.29 0.00 0.00 0.04 0.00 0.00 0.09 0.00 0.00 -0.07 0.00 0.00 -0.08 0.00 0.00 0.36 0.00 0.00 -0.13 0.00 0.00 -0.10 0.00 0.00 -0.12 0.00 0.00 0.04 0.00 0.00 -0.06 0.00 0.00 0.04 0.00 0.00 0.11 0.00 0.00 -0.18 0.00 0.00 -0.11 0.00 0.00 0.20 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