Gaussian 09 GINC-KIMIK2033 CBGUSER 000021422 EM64L-G09RevD.01 26-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 178.21429999999992 0 1 AuxInfo=1/0/N:9,10,11,6,7,8,4,3,5,1,2/E:(2,3)(5,6)(7,8)(10,11)/CRV:4.3,5.3,6.3,7.2,8.2,9.2/rA:20SSN2N2N2C3C3C3CCCHHHHHHHHH/rB:;;;;s3s4;s1s4s5;s2s3s5;s6;s1;s2;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7326.inp" -scrdir="/scratch/" chk=000021422.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000021422 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 32 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 14.0030740 14.0030740 14.0030740 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 0 0 2 2 2 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 4 5 5 6 9 9 9 10 10 10 11 11 11 7 10 8 11 6 8 6 7 7 8 9 12 13 14 15 16 17 18 19 20 1.7807 1.8154 1.781 1.8154 1.3428 1.3428 1.3429 1.3429 1.3428 1.3427 1.4907 1.0945 1.0945 1.094 1.0935 1.0934 1.0935 1.0935 1.0935 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 6 6 7 3 3 4 1 1 4 2 2 3 6 6 6 12 12 13 1 1 1 15 15 16 2 2 2 18 18 19 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 10 11 8 7 8 4 9 9 4 5 5 3 5 5 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 101.7771 101.7679 113.3652 113.3711 113.3737 126.6295 116.6738 116.6967 116.6978 116.677 126.6251 116.7056 116.659 126.6353 110.7547 110.8691 109.7256 108.0339 108.7147 108.6795 110.7361 108.8772 110.7349 108.3031 109.8101 108.306 110.7406 110.7446 108.8772 109.8098 108.2988 108.2958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 7 7 7 11 11 8 8 8 8 8 6 6 7 7 6 6 8 8 7 7 3 3 3 4 4 4 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 10 10 10 8 8 11 11 11 6 6 8 8 6 6 7 7 7 7 8 8 9 9 9 9 9 9 4 5 15 16 17 3 5 18 19 20 4 9 2 5 3 9 1 5 1 4 2 3 12 13 14 12 13 14 -179.9991 -0.0716 -61.0128 -179.9817 61.0465 179.9975 -0.0279 61.0363 -61.0322 -179.9973 -0.0022 179.9515 179.9807 0.009 0.0035 -179.9502 179.9073 -0.0119 -179.9017 0.0175 -179.9876 -0.0159 31.9705 151.8902 -88.0553 -148.071 -28.1514 91.9031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 90 120 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 20 20 20 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= 4278 NPrTT= 20759 LenC2= 3951 LenP2D= 12979. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.62D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00230 0.00623 0.00730 0.00887 0.01673 0.01986 0.02447 0.02448 0.02449 0.04857 0.07135 0.07596 0.09474 0.09902 0.10361 0.10373 0.10378 0.15748 0.16000 0.16000 0.16000 0.16000 0.16013 0.16091 0.16380 0.20485 0.23561 0.24942 0.24998 0.24999 0.25000 0.25000 0.25000 0.26202 0.27667 0.27688 0.31516 0.34058 0.34280 0.34295 0.34327 0.34410 0.34412 0.34414 0.34424 0.34519 0.34940 0.51386 0.51742 0.56561 0.56580 0.56602 0.57997 RFO step: Lambda=-3.18715108D-07. 1 2 3 0.00107110 0.00000103 0.00000000 0.00000082 0.00000051 0.00000051 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.41547 3.55496 3.41564 3.55498 2.59255 2.58161 2.59211 2.58228 2.58249 2.58291 2.83941 2.08056 2.07979 2.09159 2.07628 2.08048 2.07631 2.07628 2.07631 2.08049 1.75996 1.76005 2.01182 2.01163 1.99129 2.16502 2.05840 2.05965 2.00253 2.08731 2.19334 2.00284 2.08709 2.19326 1.92614 1.92594 1.91454 1.93660 1.87751 1.88189 1.91729 1.83730 1.91722 1.93483 1.92094 1.93469 1.91732 1.91724 1.83729 1.92095 1.93480 1.93466 3.14068 0.00126 -1.05872 3.14047 1.05668 -3.14044 -0.00131 1.05885 -1.05660 -3.14036 -0.00335 3.12109 -3.14118 0.00306 0.00323 -3.12119 3.14111 -0.00281 -3.14154 0.00248 -3.14145 -0.00262 0.54048 2.68713 -1.52516 -2.61721 -0.47056 1.60034 -0.00005 -0.00001 -0.00004 -0.00001 -0.00014 -0.00003 -0.00015 -0.00002 -0.00005 -0.00004 0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00004 -0.00001 -0.00001 -0.00001 0.00004 0.00006 0.00006 0.00009 0.00008 0.00009 -0.00004 0.00001 0.00003 0.00005 0.00006 -0.00011 0.00006 0.00005 -0.00011 0.00000 0.00000 0.00002 -0.00005 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00001 0.00002 0.00002 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00002 -0.00002 0.00003 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00006 0.00000 0.00003 0.00001 -0.00005 -0.00002 -0.00004 -0.00028 -0.00004 -0.00028 -0.00003 -0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00005 0.00002 0.00002 -0.00001 0.00002 0.00000 0.00002 0.00002 0.00002 0.00000 -0.00006 -0.00006 0.00008 0.00008 0.00009 -0.00006 0.00003 0.00003 0.00006 0.00004 -0.00009 0.00006 0.00004 -0.00009 0.00002 0.00002 0.00002 -0.00015 0.00005 0.00004 0.00017 0.00002 0.00017 -0.00015 -0.00006 -0.00015 0.00017 0.00017 0.00002 -0.00006 -0.00015 -0.00015 -0.00005 -0.00001 -0.00004 0.00003 0.00011 0.00007 0.00002 0.00004 -0.00011 -0.00003 -0.00003 0.00008 -0.00002 0.00004 0.00003 -0.00009 0.00001 -0.00003 -0.00001 0.00003 0.00003 -0.00004 0.00003 -0.00013 -0.00006 0.00014 -0.00002 0.00005 -0.00023 0.00009 -0.00022 0.00009 -0.00032 -0.00011 -0.00034 -0.00008 -0.00016 -0.00013 0.00001 0.00006 0.00006 -0.00005 -0.00005 0.00008 -0.00005 -0.00005 -0.00005 0.00008 0.00021 0.00022 0.00027 0.00026 0.00036 -0.00013 0.00002 0.00007 0.00021 0.00016 -0.00037 0.00023 0.00015 -0.00038 -0.00008 -0.00006 0.00026 -0.00055 0.00022 0.00024 -0.00009 0.00011 -0.00007 -0.00010 0.00023 -0.00010 -0.00010 -0.00005 0.00010 0.00023 -0.00010 -0.00010 0.00017 -0.00028 -0.00016 -0.00006 0.00003 -0.00110 0.00035 0.00012 -0.00007 0.00002 0.00148 -0.00163 0.00046 -0.00109 -0.00122 0.00190 0.00003 0.00052 0.00034 -0.00016 -0.00115 0.00047 0.00246 0.00166 0.00208 -0.00046 -0.00126 -0.00084 -0.00028 -0.00019 -0.00026 -0.00019 -0.00035 -0.00012 -0.00036 -0.00009 -0.00015 -0.00012 0.00006 0.00007 0.00007 -0.00006 -0.00003 0.00008 -0.00003 -0.00003 -0.00003 0.00008 0.00015 0.00015 0.00035 0.00034 0.00045 -0.00019 0.00004 0.00010 0.00026 0.00020 -0.00046 0.00029 0.00019 -0.00047 -0.00006 -0.00004 0.00028 -0.00070 0.00027 0.00028 0.00009 0.00013 0.00010 -0.00025 0.00018 -0.00024 0.00008 0.00012 0.00012 0.00018 -0.00024 -0.00025 0.00013 -0.00029 -0.00020 -0.00002 0.00014 -0.00103 0.00037 0.00016 -0.00018 -0.00002 0.00145 -0.00155 0.00044 -0.00105 -0.00119 0.00181 0.00004 0.00049 0.00034 -0.00013 -0.00113 0.00043 0.00249 0.00154 0.00202 -0.00033 -0.00128 -0.00079 3.41520 3.55477 3.41538 3.55478 2.59221 2.58148 2.59175 2.58219 2.58234 2.58278 2.83947 2.08063 2.07986 2.09152 2.07625 2.08057 2.07628 2.07625 2.07628 2.08058 1.76011 1.76020 2.01216 2.01197 1.99174 2.16483 2.05844 2.05975 2.00279 2.08751 2.19288 2.00313 2.08727 2.19279 1.92608 1.92590 1.91481 1.93590 1.87778 1.88217 1.91737 1.83743 1.91732 1.93458 1.92112 1.93444 1.91740 1.91735 1.83741 1.92113 1.93456 1.93441 3.14080 0.00097 -1.05892 3.14045 1.05682 -3.14147 -0.00095 1.05901 -1.05678 -3.14038 -0.00190 3.11954 -3.14074 0.00200 0.00205 -3.11938 3.14115 -0.00232 -3.14120 0.00235 3.14061 -0.00218 0.54296 2.68867 -1.52313 -2.61754 -0.47184 1.59955 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000149 0.000042 0.003166 0.001071 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.985948e-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 1 1 2 2 3 3 4 4 5 5 6 9 9 9 10 10 10 11 11 11 7 10 8 11 6 8 6 7 7 8 9 12 13 14 15 16 17 18 19 20 1.8074 1.8812 1.8075 1.8812 1.3719 1.3661 1.3717 1.3665 1.3666 1.3668 1.5026 1.101 1.1006 1.1068 1.0987 1.1009 1.0987 1.0987 1.0987 1.1009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 7 8 6 6 7 3 3 4 1 1 4 2 2 3 6 6 6 12 12 13 1 1 1 15 15 16 2 2 2 18 18 19 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 10 11 8 7 8 4 9 9 4 5 5 3 5 5 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 100.8385 100.8432 115.2686 115.2581 114.0926 124.0467 117.9374 118.009 114.7363 119.5943 125.6692 114.7542 119.5812 125.6644 110.3596 110.3483 109.6949 110.9589 107.5733 107.8245 109.8525 105.2695 109.8486 110.8578 110.062 110.8494 109.8546 109.8496 105.2689 110.0626 110.8561 110.848 -DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 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 10 10 7 7 7 11 11 8 8 8 8 8 6 6 7 7 6 6 8 8 7 7 3 3 3 4 4 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 7 7 10 10 10 8 8 11 11 11 6 6 8 8 6 6 7 7 7 7 8 8 9 9 9 9 9 4 5 15 16 17 3 5 18 19 20 4 9 2 5 3 9 1 5 1 4 2 3 12 13 14 12 13 179.9475 0.0721 -60.6601 179.9358 60.5435 -179.9338 -0.0753 60.6676 -60.5387 -179.9294 -0.1918 178.8254 -179.9761 0.1753 0.1853 -178.8313 179.9724 -0.161 -179.997 0.1423 180.0081 -0.15 30.967 153.9613 -87.3851 -149.9554 -26.9611 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.21429999999992 AuxInfo=1/0/N:9,10,11,6,7,8,4,3,5,1,2/E:(2,3)(5,6)(7,8)(10,11)/CRV:4.3,5.3,6.3,7.2,8.2,9.2/rA:20SSN2N2N2C3C3C3CCCHHHHHHHHH/rB:;;;;s3s4;s1s4s5;s2s3s5;s6;s1;s2;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.328200 0.000000 4.461939 2.669258 0.000000 2.668903 4.462082 2.399600 0.000000 2.668536 2.668501 2.399561 2.399528 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|13 H 1S|2S|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 0.74105 1.22733 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0.50897 0.24361 0.50914 0.24259 0.50816 0.24363 0.50774 0.21506 0.50786 0.23230 0.50777 0.21524 0.50774 0.21510 0.50778 0.21526 0.50787 0.23229 2.9034 -0.0012 -0.0389 2.9036 -64.8530 -88.9492 -79.9784 0.0130 0.1091 -0.0038 13.0739 -11.0224 -2.0515 0.0130 0.1091 -0.0038 -39.8417 0.1066 -0.7994 13.8893 0.0013 -0.3291 -18.8303 -0.0765 0.8340 0.0019 -1484.2176 -1813.1161 -106.8594 0.0105 0.9866 -0.3212 -0.0082 3.3065 0.0466 -495.6543 -280.6976 -327.5480 0.0022 -3.2839 0.3207 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.21429999999992 AuxInfo=1/0/N:9,10,11,6,7,8,4,3,5,1,2/E:(2,3)(5,6)(7,8)(10,11)/CRV:4.3,5.3,6.3,7.2,8.2,9.2/rA:20SSN2N2N2C3C3C3CCCHHHHHHHHH/rB:;;;;s3s4;s1s4s5;s2s3s5;s6;s1;s2;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.501268 0.000000 4.530925 2.683498 0.000000 2.683441 4.531194 2.422985 0.000000 2.752065 2.752147 2.431425 2.431599 0.000000 3.954758 3.955076 1.371920 1.371686 2.751735 0.000000 1.807391 3.985525 2.724659 1.366484 1.366594 2.312658 0.000000 3.985600 1.807479 1.366127 2.724828 1.366815 2.312690 2.293632 0.000000 5.142118 5.141361 2.464014 2.464741 4.254149 1.502552 3.693619 3.692959 0.000000 1.881204 5.280531 5.265965 4.124228 2.911670 5.144422 2.843291 4.270335 6.533120 0.000000 5.280453 1.881212 4.124153 5.266145 2.911664 5.144572 4.270098 2.843460 6.532601 4.425281 0.000000 5.993459 5.111399 2.604137 3.331036 4.755426 2.149630 4.429246 3.941149 1.100982 7.253716 6.688523 0.000000 5.093735 6.008029 3.342477 2.588752 4.755129 2.149183 3.931672 4.437147 1.100578 6.677592 7.263231 1.813917 0.000000 5.569926 5.530168 2.963378 2.996003 4.732807 2.145611 4.183951 4.161656 1.106820 6.964277 6.938734 1.781309 1.783837 0.000000 2.479913 4.896571 5.155734 4.328003 2.805029 5.198864 3.025097 4.072493 6.627931 1.098721 3.942877 7.214223 6.803033 7.193057 0.000000 2.417002 6.361785 6.324357 4.974575 4.003503 6.100451 3.788806 5.366100 7.428402 1.100945 5.391552 8.199694 7.471219 7.841296 1.811255 0.000000 2.479870 4.895804 5.155027 4.327527 2.804210 5.197781 3.023968 4.071224 6.619914 1.098737 3.942226 7.334865 6.914476 6.918126 1.800734 1.811177 0.000000 4.896593 2.479947 4.327907 5.155949 2.805109 5.198987 4.072292 3.025368 6.627554 3.943056 1.098718 6.802545 7.229066 7.174971 3.240428 4.866172 3.706703 0.000000 4.895654 2.479890 4.327441 5.155172 2.804137 5.197890 4.070956 3.024108 6.619555 3.942063 1.098735 6.930572 7.333877 6.899352 3.706324 4.865036 3.238954 1.800736 0.000000 6.361705 2.417002 4.974555 6.324552 4.003505 6.100653 5.365872 3.788961 7.427779 5.391537 1.100949 7.485068 8.211772 7.809029 4.865994 6.294894 4.865167 1.811238 1.811163 0.000000 0.8910654 0.7107685 0.3984143 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= 141 141 141 141 141 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 4278 NPrTT= 20759 LenC2= 3943 LenP2D= 12847. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 3.11D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 141 141 141 142 142 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1193.45646000523 -1193.46956082178 -0.013100816558 -1193.68703900663 -0.217478184847 -1193.69514066538 -0.008101658744 -1193.71119808511 -0.016057419733 -1193.71174623150 -0.000548146396 -1193.71179586645 -0.000049634949 -1193.71180582467 -0.000009958213 -1193.71180717921 -0.000001354543 -1193.71211448809 -0.000307308878 -1193.71211469882 -0.000000210736 -1193.71211464812 0.000000050705 -1193.71211473034 -0.000000082222 -1193.71211473266 -0.000000002316 -1193.71211473318 -0.000000000525 -1193.71211473321 -0.000000000023 -1193.71211473323 -0.000000000023 -1193.71211473 17 1.190614831314e+03 -4.383684664646e+03 1.216346544325e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 939524096 MDV= 884939551 LenX= 884939551 LenY= 884918374 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.14226704e+00 -4.86229871e-04 -1.52997399e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.016413731 0.025271898 0.000063032 -0.016454515 -0.025190190 0.000000703 -0.000168213 -0.016400888 -0.000240043 -0.000271133 0.016351704 -0.000151499 0.010010425 0.000097049 0.000591346 -0.040086280 0.000354713 0.002704383 0.019115426 0.019223251 -0.000907227 0.018952603 -0.019443109 -0.000717540 -0.006458909 0.000505274 0.006855447 0.018459428 -0.008438161 0.000026510 0.018483014 0.008420407 0.000048081 -0.000810721 -0.005963463 -0.000709460 -0.000458935 0.005703888 -0.000938070 -0.004088795 -0.000483363 -0.006582245 0.000531080 -0.004128179 0.002277796 -0.000962284 0.007882893 -0.000011966 0.000538034 -0.004140742 -0.002278883 0.000521954 0.004124844 0.002263888 0.000523273 0.004145994 -0.002290970 -0.000961723 -0.007893819 -0.000003281 0.040086280 0.010645029 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1193.72229379680 -1193.72248855040 -0.000194753602 -1193.72248805914 0.000000491255 -1193.72248996224 -0.000001903093 -1193.72273193896 -0.000241976724 -1193.72273196534 -0.000000026381 -1193.72273201012 -0.000000044777 -1193.72273222359 -0.000000213468 -1193.72273224743 -0.000000023845 -1193.72273224753 -0.000000000105 -1193.72273224756 -0.000000000028 -1193.72273224758 -0.000000000020 -1193.72273225 12 1.189838956243e+03 -4.350760935390e+03 1.200452240759e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 939524096 MDV= 884939551 LenX= 884939551 LenY= 884918374 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= 10440 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 O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.111200 -88.111150 -14.027929 -14.018313 -14.018214 -10.014099 -10.014077 -9.999078 -9.930755 -9.930733 -9.899779 -7.712368 -7.712316 -5.735553 -5.735505 -5.729864 -5.729816 -5.722279 -5.722227 -0.958965 -0.848323 -0.845488 -0.740680 -0.734212 -0.689537 -0.640761 -0.626782 -0.560916 -0.560569 -0.519191 -0.445626 -0.428452 -0.406510 -0.395369 -0.393182 -0.392251 -0.373934 -0.371461 -0.356695 -0.349770 -0.324622 -0.322613 -0.308974 -0.298901 -0.291495 -0.228556 -0.222965 -0.221499 -0.216773 -0.084924 -0.082336 -0.017201 0.000333 0.015903 0.037328 0.045178 0.093972 0.102522 0.117934 0.136658 0.140702 0.154708 0.158347 0.167077 0.167855 0.172185 0.186647 0.208528 0.211053 0.219929 0.222595 0.246203 0.250131 0.250919 0.259290 0.268573 0.273419 0.296750 0.311933 0.339606 0.356981 0.365613 0.387497 0.391534 0.391751 0.394050 0.413448 0.431390 0.470544 0.523511 0.523902 0.542521 0.548220 0.557426 0.574313 0.588025 0.601486 0.602396 0.618543 0.682612 0.690300 0.694229 0.700037 0.784052 0.796954 0.803342 0.824733 0.876214 0.884333 0.927311 0.941306 0.981030 1.002156 1.016149 1.071781 1.076353 1.084310 1.108688 1.123334 1.165312 1.196287 1.258802 1.311191 1.420206 1.439517 5.099938 5.106868 5.107130 5.118931 5.175673 5.188593 7.391310 7.472564 22.415659 22.423679 22.427824 22.526894 22.547752 22.623052 31.462430 31.521538 31.523828 191.640407 191.738271 121.095971 121.095975 22.044877 22.045013 22.045046 15.955718 15.955723 15.956993 15.956192 15.956312 15.954802 18.392533 18.392520 17.452614 17.452616 17.461492 17.461492 17.472234 17.472238 1.798857 2.068102 2.079440 1.982577 2.001676 1.555085 1.652370 1.590651 1.880432 2.171450 1.663888 1.506449 1.113352 1.377345 1.161431 0.995005 1.011888 1.241581 1.074788 1.523103 1.268624 1.925831 1.402134 2.061127 1.954199 1.469425 1.977132 1.889250 1.981354 1.920571 1.856326 1.915163 1.972817 2.060705 2.610200 2.474985 2.249914 1.190035 1.136621 1.276811 1.044368 0.994396 1.393468 1.220315 1.138192 0.980215 1.199517 1.573134 1.871299 2.203157 1.392414 1.157804 1.268437 1.447287 0.973187 1.386111 1.496827 1.974044 1.912577 1.812433 1.347739 1.521785 2.081843 1.542985 1.856125 2.889483 2.383852 1.871553 2.694177 3.627059 3.458825 2.778494 2.304952 2.478717 2.142126 2.119022 2.619141 2.621714 2.424072 2.572227 2.466336 2.106413 2.195728 2.267169 2.333728 2.634936 2.474787 2.765335 3.035975 2.821579 2.763168 2.827901 3.130635 2.599351 2.530814 2.657997 2.644520 2.562690 2.556006 2.662065 2.668891 2.630615 2.619217 3.900545 4.165749 4.132428 13.839964 13.883565 13.839323 13.880795 13.883689 13.887445 29.753290 29.809570 57.397499 57.406336 57.402661 57.392980 57.392692 57.387465 80.075645 80.070208 80.068956 495.209294 495.317455 1.189838956243D+03 PT545.400S 2017-04-26T09:32:21.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S S N N N C C C C C C H H H H H H H H H 0.328638 0.328427 0.050492 0.048939 0.093373 0.022900 -0.380212 -0.379462 -0.749563 -0.867687 -0.867736 0.247419 0.248272 0.248216 0.277193 0.259832 0.276992 0.277162 0.276968 0.259837 0.00000 -10.01410 -10.01408 -9.99908 -9.93075 -9.93073 -9.89978 -7.71237 -7.71232 -5.73555 -5.73551 -5.72986 -5.72982 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 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0.81409 0.78055 0.94789 0.96470 0.14770 0.19910 0.25775 0.50550 0.24659 0.50580 0.24560 0.50260 0.25171 0.50560 0.21814 0.50560 0.24475 0.50560 0.21830 0.50561 0.21816 0.50560 0.21832 0.50561 0.24474 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S S N N N C C C C C C H H H H H H H H H 0.290903 0.290778 0.010609 0.009376 0.072836 0.059593 -0.342346 -0.341771 -0.740944 -0.827583 -0.827604 0.247912 0.248595 0.245689 0.276256 0.249645 0.276097 0.276232 0.276077 0.249650 0.00000 1.09566683e+00 -2.05923683e-03 -3.96144983e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7849 -0.0052 -0.1007 2.7867 -64.2060 -87.4396 -80.6008 0.0254 0.2485 -0.0014 13.2095 -10.0241 -3.1853 0.0254 0.2485 -0.0014 -44.5053 0.0096 -2.4649 18.0150 -0.0877 -1.4731 -18.1746 -0.1152 0.0772 0.0033 -1510.8003 -1908.7846 -108.1465 0.2373 4.2795 -0.4728 -0.0968 4.5823 -0.0850 -513.7003 -286.7128 -350.9486 -0.0354 -3.1474 0.3290 0 -1193.7227322 8.009E-9 7.663E-5 9.8209065,-7.4526942,-2.3682123,0.018862,0.1847232,-0.0010289 C01 [X(C6H9N3S2)] 1.0956668 -0.0020592 -0.0396145 @ -0.000007048 -0.000072266 -0.000003822 -0.000002844 0.000070513 -0.000011469 0.000011783 0.000248958 -0.000078799 -0.000003775 -0.000254205 -0.000048804 -0.000216748 0.000010344 -0.000023745 0.000053992 0.000014584 0.000163291 0.000105674 0.000152402 0.000016120 0.000079305 -0.000165461 0.000057580 0.000014222 -0.000006197 -0.000190024 -0.000046962 -0.000042370 -0.000002334 -0.000047062 0.000042683 -0.000004593 -0.000017441 0.000012235 0.000060341 -0.000017724 -0.000004283 0.000052711 0.000001487 -0.000005775 0.000011102 0.000003952 0.000023147 0.000002397 0.000037283 0.000019449 0.000000258 0.000005627 0.000022242 -0.000001641 0.000002843 -0.000023002 0.000002702 0.000006598 -0.000022929 -0.000001063 0.000036837 -0.000020068 -0.000000207 178.21429999999992 AuxInfo=1/0/N:9,10,11,6,7,8,4,3,5,1,2/E:(2,3)(5,6)(7,8)(10,11)/CRV:4.3,5.3,6.3,7.2,8.2,9.2/rA:20SSN2N2N2C3C3C3CCCHHHHHHHHH/rB:;;;;s3s4;s1s4s5;s2s3s5;s6;s1;s2;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000021422 EM64L-G09RevD.01 26-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H9N3S2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 178.21429999999992 0 1 AuxInfo=1/0/N:9,10,11,6,7,8,4,3,5,1,2/E:(2,3)(5,6)(7,8)(10,11)/CRV:4.3,5.3,6.3,7.2,8.2,9.2/rA:20SSN2N2N2C3C3C3CCCHHHHHHHHH/rB:;;;;s3s4;s1s4s5;s2s3s5;s6;s1;s2;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7774.inp" -scrdir="/scratch/" chk=000021422-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 000021422 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 32 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 14.0030740 14.0030740 14.0030740 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 0 0 2 2 2 0 0 0 0 0 0 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 (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| 0.000253 0.000077 0.072078 0.015714 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.093559e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 766.7469560164 144 324 144 49 49 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.21429999999992 AuxInfo=1/0/N:9,10,11,6,7,8,4,3,5,1,2/E:(2,3)(5,6)(7,8)(10,11)/CRV:4.3,5.3,6.3,7.2,8.2,9.2/rA:20SSN2N2N2C3C3C3CCCHHHHHHHHH/rB:;;;;s3s4;s1s4s5;s2s3s5;s6;s1;s2;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.501269 0.000000 4.530926 2.683499 0.000000 2.683441 4.531194 2.422985 0.000000 2.752065 2.752148 2.431426 2.431599 0.000000 3.954757 3.955077 1.371920 1.371686 2.751735 0.000000 1.807391 3.985526 2.724659 1.366484 1.366594 2.312658 0.000000 3.985600 1.807480 1.366128 2.724829 1.366815 2.312690 2.293632 0.000000 5.142118 5.141361 2.464014 2.464741 4.254149 1.502552 3.693619 3.692959 0.000000 1.881204 5.280532 5.265966 4.124228 2.911670 5.144422 2.843291 4.270335 6.533120 0.000000 5.280454 1.881211 4.124153 5.266145 2.911664 5.144572 4.270098 2.843460 6.532601 4.425281 0.000000 5.993460 5.111399 2.604137 3.331037 4.755426 2.149631 4.429246 3.941149 1.100982 7.253717 6.688523 0.000000 5.093735 6.008029 3.342477 2.588752 4.755129 2.149183 3.931672 4.437147 1.100578 6.677592 7.263231 1.813917 0.000000 5.569925 5.530168 2.963377 2.996002 4.732807 2.145610 4.183951 4.161656 1.106819 6.964277 6.938734 1.781309 1.783836 0.000000 2.479913 4.896571 5.155735 4.328004 2.805029 5.198864 3.025098 4.072494 6.627932 1.098721 3.942877 7.214224 6.803033 7.193057 0.000000 2.417002 6.361785 6.324358 4.974576 4.003503 6.100450 3.788806 5.366100 7.428402 1.100945 5.391553 8.199694 7.471219 7.841295 1.811254 0.000000 2.479871 4.895804 5.155027 4.327527 2.804209 5.197781 3.023968 4.071224 6.619914 1.098737 3.942226 7.334865 6.914476 6.918126 1.800734 1.811178 0.000000 4.896594 2.479946 4.327907 5.155949 2.805109 5.198986 4.072291 3.025367 6.627554 3.943057 1.098718 6.802544 7.229066 7.174970 3.240428 4.866172 3.706703 0.000000 4.895655 2.479890 4.327442 5.155173 2.804137 5.197891 4.070956 3.024108 6.619556 3.942063 1.098735 6.930572 7.333878 6.899352 3.706324 4.865036 3.238954 1.800735 0.000000 6.361706 2.417003 4.974555 6.324553 4.003506 6.100654 5.365873 3.788961 7.427779 5.391538 1.100949 7.485069 8.211773 7.809029 4.865994 6.294894 4.865167 1.811238 1.811163 0.000000 C6H9N3S2 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 0 178.21429999999992 AuxInfo=1/0/N:9,10,11,6,7,8,4,3,5,1,2/E:(2,3)(5,6)(7,8)(10,11)/CRV:4.3,5.3,6.3,7.2,8.2,9.2/rA:20SSN2N2N2C3C3C3CCCHHHHHHHHH/rB:;;;;s3s4;s1s4s5;s2s3s5;s6;s1;s2;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.8910654 0.7107684 0.3984142 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= 4278 NPrTT= 20759 LenC2= 3943 LenP2D= 12847. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 3.11D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1193.47108030322 -1193.46519036593 0.005889937293 -1193.69459444820 -0.229404082270 -1193.70354458432 -0.008950136120 -1193.72182208560 -0.018277501286 -1193.72244043490 -0.000618349293 -1193.72248217334 -0.000041738448 -1193.72249029657 -0.000008123225 -1193.72273184575 -0.000241549178 -1193.72273077888 0.000001066871 -1193.72273224452 -0.000001465645 -1193.72273225907 -0.000000014552 -1193.72273226634 -0.000000007269 -1193.72273226711 -0.000000000771 -1193.72273226721 -0.000000000100 -1193.72273226722 -0.000000000009 -1193.72273226723 -0.000000000011 -1193.72273227 17 1.189838952006e+03 -4.350760830137e+03 1.200452189848e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109022. IVT= 82762 IEndB= 82762 NGot= 939524096 MDV= 884939315 LenX= 884939315 LenY= 884918138 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= 10440 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56032363. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.39D-15 1.59D-09 XBig12= 3.89D+02 1.19D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.39D-15 1.59D-09 XBig12= 1.22D+02 3.00D+00. 60 vectors produced by pass 2 Test12= 7.39D-15 1.59D-09 XBig12= 1.40D+00 1.75D-01. 60 vectors produced by pass 3 Test12= 7.39D-15 1.59D-09 XBig12= 6.35D-04 3.46D-03. 43 vectors produced by pass 4 Test12= 7.39D-15 1.59D-09 XBig12= 1.57D-07 7.02D-05. 10 vectors produced by pass 5 Test12= 7.39D-15 1.59D-09 XBig12= 4.71D-11 9.20D-07. 2 vectors produced by pass 6 Test12= 7.39D-15 1.59D-09 XBig12= 4.05D-15 7.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 295 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.156 0.128 160.200 0.002 0.683 59.484 327.986 0.279 293.290 0.008 0.920 92.907 (Enter /mnt/data/applications/G09/g09/l716.exe) PT606.300S 2017-04-26T09:35:05.000+02:00 -88.11120 -88.11115 -14.02793 -14.01831 -14.01821 -10.01410 -10.01408 -9.99908 -9.93076 -9.93073 -9.89978 -7.71237 -7.71232 -5.73555 -5.73551 -5.72986 -5.72982 -5.72228 -5.72223 -0.95896 -0.84832 -0.84549 -0.74068 -0.73421 -0.68954 -0.64076 -0.62678 -0.56092 -0.56057 -0.51919 -0.44563 -0.42845 -0.40651 -0.39537 -0.39318 -0.39225 -0.37393 -0.37146 -0.35669 -0.34977 -0.32462 -0.32261 -0.30897 -0.29890 -0.29150 -0.22856 -0.22296 -0.22150 -0.21677 -0.08492 -0.08234 -0.01720 0.00033 0.01590 0.03733 0.04518 0.09397 0.10252 0.11793 0.13666 0.14070 0.15471 0.15835 0.16708 0.16785 0.17218 0.18665 0.20853 0.21105 0.21993 0.22259 0.24620 0.25013 0.25092 0.25929 0.26857 0.27342 0.29675 0.31193 0.33961 0.35698 0.36561 0.38750 0.39153 0.39175 0.39405 0.41345 0.43139 0.47054 0.52351 0.52390 0.54252 0.54822 0.55743 0.57431 0.58802 0.60149 0.60240 0.61854 0.68261 0.69030 0.69423 0.70004 0.78405 0.79695 0.80334 0.82473 0.87621 0.88433 0.92731 0.94131 0.98103 1.00216 1.01615 1.07178 1.07635 1.08431 1.10869 1.12333 1.16531 1.19629 1.25880 1.31119 1.42021 1.43952 5.09994 5.10687 5.10713 5.11893 5.17567 5.18859 7.39131 7.47256 22.41566 22.42368 22.42782 22.52689 22.54775 22.62305 31.46243 31.52154 31.52383 191.64041 191.73827 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 S S N N N C C C C C C H H H H H H H H H 0.290902 0.290779 0.010609 0.009377 0.072836 0.059592 -0.342345 -0.341771 -0.740943 -0.827582 -0.827605 0.247912 0.248595 0.245689 0.276256 0.249645 0.276096 0.276232 0.276077 0.249649 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S S N N N C C C C C C 0.290902 0.290779 0.010609 0.009377 0.072836 0.059592 -0.342345 -0.341771 0.001252 -0.025585 -0.025646 0.00000 6.00465068e-04 -1.09573210e+00 3.78305250e-02 1.58156098e+02 1.27727004e-01 1.60199955e+02 2.23296448e-03 6.82572290e-01 5.94835373e+01 -43.5110 -11.4780 -0.0019 -0.0014 -0.0007 6.1818 7.9518 56.7049 80.0228 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -43.4923 56.6989 79.9497 95.6073 109.2600 116.5778 148.5058 163.8172 182.9838 189.2110 250.4049 300.2789 378.4253 420.1181 498.1648 556.6861 584.4798 625.3125 660.8745 661.8638 792.4378 793.4616 889.4654 906.0436 977.1354 979.1998 991.0905 991.3747 1001.2790 1050.1356 1173.2063 1219.7638 1222.5604 1338.4795 1340.4337 1349.6003 1397.1801 1411.3532 1435.0809 1435.4543 1438.4851 1444.3504 1453.7204 1464.9903 1467.5198 2997.0166 3024.7604 3025.2827 3088.5997 3137.3960 3148.9394 3149.7091 3155.5004 3155.5797 1.0151 3.0851 3.2578 1.0573 1.2401 3.7898 4.0909 10.3698 5.2055 3.3193 3.3287 4.6740 15.0336 6.4544 5.9525 5.4940 4.1331 12.2572 7.3030 7.3367 8.2613 9.6615 9.3653 9.6139 1.1814 1.1809 1.3044 1.2688 1.6993 1.6502 10.7159 6.1657 9.3192 4.2686 1.1693 1.1621 1.4125 3.7960 1.0527 1.9408 1.0549 1.0518 1.0655 1.7811 1.2779 1.0413 1.0281 1.0282 1.0905 1.1023 1.1042 1.1040 1.1057 1.1057 0.0011 0.0058 0.0123 0.0057 0.0087 0.0303 0.0532 0.1640 0.1027 0.0700 0.1230 0.2483 1.2685 0.6712 0.8704 1.0031 0.8319 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