Gaussian 09 GINC-KIMIK2021 CBGUSER 000239470 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 178.21429999999992 0 1 AuxInfo=1/0/N:10,11,7,8,6,9,5,4,3,1,2/CRV:3.3,4.3,5.3,6.3,8.2,9.2/rA:20SSN2N2NC3C3C3C3CCHHHHHHHHH/rB:;;;;s1s3;s6;s4s5s7;s2s3s4;s1;s2;s7;s5;s5;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28463.inp" -scrdir="/scratch/" chk=000239470.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 000239470 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 5 6 7 7 10 10 10 11 11 11 6 10 9 11 6 9 8 9 8 13 14 7 8 12 15 16 17 18 19 20 1.7533 1.8011 1.7574 1.801 1.3629 1.3689 1.3878 1.3574 1.3832 1.0107 1.0043 1.3953 1.4208 1.0836 1.0968 1.0985 1.0986 1.0983 1.0982 1.0971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 9 6 8 8 8 13 1 1 3 6 6 8 4 4 5 2 2 3 1 1 1 15 15 16 2 2 2 18 18 19 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 10 11 9 9 13 14 14 3 7 7 8 12 12 5 7 7 3 4 4 15 16 17 16 17 17 18 19 20 19 20 20 105.2361 103.8723 115.7657 116.0874 119.2176 120.1395 116.962 118.0677 118.4208 123.5114 116.5373 121.9592 121.4984 116.1816 121.5925 122.1892 119.2002 114.3041 126.4947 107.9762 111.6581 111.6387 109.1098 109.0825 107.3306 111.8537 111.8793 107.7729 107.3266 108.9675 108.983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 6 6 6 11 11 9 9 9 9 9 6 6 9 9 8 8 13 13 14 14 1 1 3 3 6 6 12 12 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 7 7 7 7 6 6 10 10 10 9 9 11 11 11 6 6 9 9 8 8 9 9 8 8 8 8 7 7 7 7 8 8 8 8 3 7 15 16 17 3 4 18 19 20 1 7 2 4 5 7 2 3 4 7 4 7 8 12 8 12 4 5 4 5 -0.0629 -179.9325 -179.7377 60.3172 -59.8381 -0.1563 179.4971 60.1477 -60.306 179.9036 -179.7711 0.0914 179.7698 0.1627 -176.5652 1.2742 179.5414 -0.8349 -8.6637 173.511 -166.3967 15.778 -179.7888 -0.6024 0.3492 179.5356 -1.062 176.6468 179.7475 -2.5436 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 91 120 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= 3941 LenP2D= 12939. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.24D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00355 0.00357 0.00711 0.00947 0.00999 0.01820 0.01889 0.01926 0.01976 0.02035 0.02120 0.02170 0.05211 0.09961 0.10020 0.10407 0.10416 0.11493 0.15999 0.16000 0.16000 0.16011 0.16017 0.16080 0.16111 0.16183 0.21529 0.23668 0.24990 0.25000 0.25001 0.25014 0.25146 0.25657 0.26088 0.27460 0.29017 0.30252 0.33842 0.33872 0.33885 0.34015 0.34086 0.34360 0.35759 0.40840 0.45026 0.46002 0.46901 0.48122 0.48757 0.51111 0.51703 0.53620 RFO step: Lambda=-1.70315201D-07. 1 2 0.00083290 0.00000079 0.00000127 0.00000115 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 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 3.44641 3.55091 3.44078 3.55188 2.58122 2.57715 2.59920 2.56275 2.60237 1.92375 1.91931 2.66241 2.69623 2.06489 2.08092 2.07592 2.07605 2.07645 2.07649 2.08152 1.76254 1.75872 2.01705 2.02832 2.05932 2.12562 2.09824 2.07260 2.06415 2.14644 2.03284 2.12305 2.12729 2.02193 2.12217 2.13909 2.07361 1.99002 2.21956 1.83772 1.91556 1.91598 1.93700 1.93666 1.91937 1.91749 1.91855 1.83839 1.91907 1.93456 1.93437 -0.00406 3.13790 3.13615 1.05024 -1.06132 0.00256 -3.13859 1.05094 -1.06312 3.13535 -3.14084 0.00036 -3.14034 0.00074 -3.14046 -0.00009 3.14023 -0.00087 -0.00010 -3.14045 -3.13834 0.00449 3.14003 -0.00201 -0.00118 3.13996 0.00103 3.14132 -3.14011 0.00017 0.00003 -0.00004 0.00007 -0.00002 0.00004 -0.00002 -0.00003 0.00006 0.00006 0.00003 0.00005 0.00009 -0.00004 0.00003 0.00001 0.00003 0.00002 0.00002 0.00001 0.00003 -0.00012 0.00002 -0.00001 0.00003 -0.00004 0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00004 0.00004 -0.00003 -0.00002 -0.00002 0.00003 0.00003 0.00001 -0.00003 -0.00002 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00003 0.00001 0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00004 0.00000 0.00001 0.00002 0.00003 -0.00002 0.00002 -0.00002 0.00001 -0.00045 -0.00027 -0.00041 -0.00026 -0.00002 0.00005 0.00010 0.00006 0.00001 -0.00002 0.00002 0.00001 -0.00007 -0.00001 -0.00002 0.00003 0.00003 0.00002 0.00002 0.00000 -0.00001 0.00013 -0.00006 0.00005 0.00015 -0.00003 -0.00012 -0.00006 -0.00002 0.00008 0.00002 0.00007 -0.00009 0.00007 -0.00007 0.00000 0.00001 0.00004 -0.00003 0.00000 0.00009 0.00009 -0.00004 -0.00004 -0.00009 0.00005 0.00006 0.00009 -0.00011 -0.00004 -0.00004 0.00009 0.00020 -0.00003 -0.00003 -0.00004 -0.00016 -0.00035 -0.00003 0.00004 0.00000 0.00013 0.00002 -0.00032 -0.00010 -0.00023 0.00005 0.00027 0.00006 0.00030 0.00002 -0.00103 -0.00132 -0.00003 0.00011 0.00008 0.00022 -0.00012 0.00018 -0.00026 0.00004 0.00030 -0.00002 0.00036 0.00002 0.00011 -0.00001 -0.00015 0.00004 0.00007 0.00008 0.00006 0.00018 -0.00004 0.00009 0.00005 0.00004 0.00003 0.00002 0.00002 0.00007 -0.00026 0.00002 0.00007 0.00003 -0.00033 0.00017 0.00016 0.00006 0.00006 -0.00011 -0.00003 -0.00009 0.00011 -0.00003 0.00009 -0.00007 -0.00003 0.00008 -0.00005 -0.00002 0.00018 0.00016 -0.00016 -0.00011 -0.00005 0.00016 0.00017 -0.00004 -0.00006 -0.00010 -0.00011 0.00058 0.00131 0.00009 0.00020 0.00004 0.00053 0.00038 0.00026 0.00014 0.00020 0.00031 -0.00046 -0.00037 -0.00021 -0.00112 0.00027 0.00046 0.00030 0.00083 -0.00057 -0.00101 -0.00241 0.00020 0.00047 0.00096 0.00123 -0.00085 0.00063 -0.00113 0.00036 -0.00015 -0.00029 -0.00004 -0.00024 0.00009 0.00004 -0.00006 0.00010 0.00008 0.00005 0.00008 0.00019 -0.00010 0.00008 0.00004 0.00007 0.00006 0.00005 0.00004 0.00007 -0.00027 0.00015 0.00002 0.00008 -0.00018 0.00015 0.00004 0.00000 0.00003 -0.00003 -0.00001 -0.00002 0.00003 0.00004 0.00003 -0.00007 -0.00003 0.00011 -0.00008 -0.00002 0.00027 0.00026 -0.00020 -0.00015 -0.00014 0.00020 0.00023 0.00005 -0.00018 -0.00014 -0.00015 0.00067 0.00151 0.00006 0.00016 0.00000 0.00037 0.00003 0.00024 0.00018 0.00020 0.00044 -0.00044 -0.00069 -0.00031 -0.00135 0.00032 0.00073 0.00036 0.00114 -0.00055 -0.00204 -0.00373 0.00016 0.00058 0.00104 0.00146 -0.00097 0.00081 -0.00139 0.00039 3.44626 3.55062 3.44074 3.55164 2.58131 2.57719 2.59914 2.56285 2.60244 1.92380 1.91940 2.66260 2.69613 2.06497 2.08096 2.07599 2.07610 2.07649 2.07653 2.08159 1.76227 1.75888 2.01707 2.02840 2.05914 2.12577 2.09828 2.07260 2.06418 2.14641 2.03283 2.12303 2.12732 2.02197 2.12219 2.13902 2.07358 1.99013 2.21947 1.83770 1.91582 1.91624 1.93681 1.93651 1.91923 1.91770 1.91878 1.83844 1.91889 1.93442 1.93422 -0.00339 3.13940 3.13621 1.05040 -1.06132 0.00293 -3.13855 1.05118 -1.06294 3.13555 -3.14040 -0.00007 -3.14104 0.00043 3.14138 0.00023 3.14096 -0.00051 0.00104 -3.14100 -3.14038 0.00076 3.14019 -0.00143 -0.00014 3.14142 0.00006 -3.14105 -3.14150 0.00057 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000030 0.002225 0.000833 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.250143e-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 5 6 7 7 10 10 10 11 11 11 6 10 9 11 6 9 8 9 8 13 14 7 8 12 15 16 17 18 19 20 1.8238 1.8791 1.8208 1.8796 1.3659 1.3638 1.3754 1.3561 1.3771 1.018 1.0157 1.4089 1.4268 1.0927 1.1012 1.0985 1.0986 1.0988 1.0988 1.1015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 9 6 8 8 8 13 1 1 3 6 6 8 4 4 5 2 2 3 1 1 1 15 15 16 2 2 2 18 18 19 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 10 11 9 9 13 14 14 3 7 7 8 12 12 5 7 7 3 4 4 15 16 17 16 17 17 18 19 20 19 20 20 100.986 100.7674 115.5685 116.2139 117.9901 121.7892 120.2204 118.7511 118.2669 122.9819 116.4732 121.6418 121.885 115.8483 121.5912 122.5606 118.8093 114.0195 127.1712 105.2936 109.7533 109.7778 110.9822 110.9625 109.9719 109.8643 109.925 105.3321 109.9545 110.8424 110.831 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 10 6 6 6 11 11 9 9 9 9 9 6 6 9 9 8 8 13 13 14 14 1 1 3 3 6 6 12 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 7 7 7 6 6 10 10 10 9 9 11 11 11 6 6 9 9 8 8 9 9 8 8 8 8 7 7 7 7 8 8 8 3 7 15 16 17 3 4 18 19 20 1 7 2 4 5 7 2 3 4 7 4 7 8 12 8 12 4 5 4 -0.2327 179.7882 179.6881 60.1745 -60.809 0.1468 -179.8277 60.2146 -60.9121 179.6423 -179.9571 0.0209 -179.9284 0.0423 180.0651 -0.0049 179.9221 -0.0499 -0.0056 -179.9348 -179.8134 0.2574 179.9103 -0.1154 -0.0678 179.9065 0.059 -180.0157 -179.9152 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 178.21429999999992 AuxInfo=1/0/N:10,11,7,8,6,9,5,4,3,1,2/CRV:3.3,4.3,5.3,6.3,8.2,9.2/rA:20SSN2N2NC3C3C3C3CCHHHHHHHHH/rB:;;;;s1s3;s6;s4s5s7;s2s3s4;s1;s2;s7;s5;s5;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.376807 0.000000 2.679579 2.703670 0.000000 4.525285 2.625778 2.434522 0.000000 5.165111 4.971582 4.166752 2.352300 0.000000 1.753304 3.945997 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19 H 1S 2S 20 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 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 0.74101 1.22741 0.97696 1.00807 1.07958 0.81313 1.79007 1.79759 1.81028 0.21142 0.21082 0.20909 0.60460 0.69248 0.85082 0.25621 0.53387 0.91430 0.74103 1.22737 0.97740 1.00768 1.08911 0.80157 1.79127 1.79583 1.81006 0.21119 0.21097 0.20903 0.62051 0.67106 0.84892 0.27533 0.48171 0.90144 1.15964 0.83040 0.87268 0.74341 1.13749 0.90336 0.91980 0.27128 -0.18014 0.31880 1.15968 0.83042 0.87919 0.73055 0.97822 1.05170 0.91874 -0.00530 0.17319 0.30666 1.15907 0.83130 0.82294 0.74058 0.95372 1.00408 1.19674 0.18425 0.18903 0.53239 1.17438 0.81402 0.76853 0.52595 0.93312 0.87594 0.78241 0.09676 -0.02346 0.24828 1.17419 0.81423 0.74066 0.46391 0.89714 0.92027 0.86365 0.00572 0.17579 0.26382 1.17448 0.81419 0.78127 0.24218 0.85263 0.90748 0.76655 -0.02408 0.08025 0.18767 1.17439 0.81421 0.77647 0.52798 0.88567 0.89426 0.79166 0.22929 0.11169 0.24214 1.17419 0.81435 0.72720 0.80654 0.81834 0.94986 0.96881 0.13732 0.19994 0.26402 1.17418 0.81435 0.72581 0.80818 0.81539 0.95792 0.96588 0.12698 0.21184 0.26679 0.51413 0.24030 0.49159 0.17843 0.50118 0.18836 0.50651 0.24185 0.50596 0.21772 0.50578 0.21728 0.50633 0.22024 0.50644 0.22077 0.50701 0.24354 -0.2028 -1.7734 0.6257 1.8915 -55.0716 -83.9104 -83.3733 6.4178 -3.3051 -0.2736 19.0468 -9.7919 -9.2549 6.4178 -3.3051 -0.2736 -91.2551 -6.1963 21.6501 -3.3295 -14.1478 15.7751 -11.4972 0.2172 7.5559 0.5332 -1216.6951 -1879.9848 -119.0607 22.8736 -21.5107 81.1911 54.5347 18.3121 61.5018 -465.8106 -300.7914 -347.4712 7.8155 -2.8771 9.8297 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:10,11,7,8,6,9,5,4,3,1,2/CRV:3.3,4.3,5.3,6.3,8.2,9.2/rA:20SSN2N2NC3C3C3C3CCHHHHHHHHH/rB:;;;;s1s3;s6;s4s5s7;s2s3s4;s1;s2;s7;s5;s5;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.496914 0.000000 2.754697 2.751060 0.000000 4.600571 2.676677 2.435959 0.000000 5.242020 5.000452 4.167084 2.332360 0.000000 1.823764 4.001020 1.365924 2.776808 3.699018 0.000000 2.782944 4.541868 2.438429 2.446141 2.459079 1.408887 0.000000 4.095651 3.963506 2.791585 1.375435 1.377113 2.410988 1.426783 0.000000 4.002856 1.820784 1.363767 1.356149 3.558370 2.309447 2.721905 2.319235 0.000000 1.879061 5.230104 2.911695 5.291571 6.555833 2.857120 4.199705 5.246304 4.262277 0.000000 5.223550 1.879576 2.903176 4.115620 6.401900 4.255720 5.266876 5.161669 2.850751 4.327501 0.000000 2.925011 5.634515 3.426281 3.439537 2.754968 2.189562 1.092692 2.208326 3.814585 4.641545 6.305549 0.000000 6.122665 4.968312 4.699236 2.477841 1.018002 4.472212 3.360800 2.061225 3.826493 7.300376 6.570260 3.762935 0.000000 5.384067 5.951144 4.810073 3.274754 1.015657 4.085395 2.701425 2.098006 4.405931 6.900799 7.254849 2.575660 1.763154 0.000000 2.415577 6.306652 4.003999 6.356775 7.481846 3.804267 5.061368 6.215146 5.359469 1.101177 5.282561 5.336402 8.276336 7.737678 0.000000 2.476472 4.826966 2.794669 5.158187 6.608787 3.030183 4.385561 5.276002 4.047977 1.098528 3.833386 4.949666 7.280685 7.038166 1.812641 0.000000 2.476855 4.841482 2.807534 5.168114 6.613631 3.036458 4.389115 5.282384 4.060440 1.098597 3.847450 4.949490 7.286703 7.041673 1.812483 1.799470 0.000000 4.823205 2.478655 2.790220 4.315854 6.496250 4.043651 5.147371 5.213633 3.025757 3.835705 1.098808 6.131452 6.757915 7.287722 4.749682 3.597790 3.131285 0.000000 4.832922 2.479500 2.799310 4.323728 6.506529 4.054434 5.158888 5.223711 3.033149 3.844749 1.098830 6.143925 6.767175 7.298134 4.755093 3.126844 3.621453 1.799700 0.000000 6.299570 2.416804 3.996077 4.967310 7.292595 5.353465 6.327530 6.116050 3.799117 5.280423 1.101493 7.379844 7.356538 8.189235 6.165519 4.744809 4.755960 1.811611 1.811505 0.000000 0.8714922 0.7139245 0.3944390 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 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= 3938 LenP2D= 12894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.39D-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= 141 141 141 141 141 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1193.48611780493 -1193.51183144632 -0.025713641391 -1193.70805742802 -0.196225981701 -1193.71305362330 -0.004996195278 -1193.72928313517 -0.016229511863 -1193.73072728232 -0.001444147154 -1193.73082780381 -0.000100521493 -1193.73083840387 -0.000010600052 -1193.73084180766 -0.000003403795 -1193.73098542072 -0.000143613055 -1193.73098543838 -0.000000017669 -1193.73098544460 -0.000000006218 -1193.73098563391 -0.000000189310 -1193.73098564199 -0.000000008081 -1193.73098564219 -0.000000000196 -1193.73098564224 -0.000000000051 -1193.73098564223 0.000000000011 -1193.73098564223 0.000000000004 -1193.73098564 18 1.190226186309e+03 -4.366025029506e+03 1.208313875097e+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. -7.97903794e-02 -6.97725429e-01 2.46167625e-01 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 -0.008824055 -0.040481779 0.003077075 -0.017523794 0.031944062 -0.001717912 0.000495265 0.007749923 -0.001067650 -0.008133779 -0.008425034 -0.000378563 0.008198081 0.002580174 0.004037684 0.002748147 0.018960585 -0.000379107 -0.010495921 0.004111766 0.000113170 0.000857500 0.012284226 -0.003700913 -0.005592564 -0.025092022 0.002869452 0.023358902 0.017529244 -0.002025470 0.027117615 -0.011089841 -0.000059828 -0.002290558 -0.005968308 0.000167551 0.000046231 0.008754823 -0.001831086 -0.004862487 -0.011963187 0.000520078 -0.001062810 -0.004326567 0.000332708 -0.000624282 0.000479601 0.002059842 -0.000752646 0.000139390 -0.001988351 -0.000772171 -0.000704993 -0.002194746 -0.000558644 -0.000444549 0.002396071 -0.001328030 0.003962484 -0.000230003 0.040481779 0.010596020 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1193.74052091607 -1193.74052976557 -0.000008849505 -1193.74052928116 0.000000484412 -1193.74053001190 -0.000000730737 -1193.74053002560 -0.000000013701 -1193.74053003566 -0.000000010065 -1193.74053003589 -0.000000000222 -1193.74053003590 -0.000000000010 -1193.74053003592 -0.000000000021 -1193.74053004 9 1.189765982192e+03 -4.347997152361e+03 1.199620256368e+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. (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 -88.095426 -88.088624 -14.026005 -14.001217 -13.997874 -9.997756 -9.991013 -9.977949 -9.921307 -9.915817 -9.914470 -7.696778 -7.689775 -5.720136 -5.714571 -5.713116 -5.707529 -5.706287 -5.699337 -0.919207 -0.862429 -0.805658 -0.745678 -0.715118 -0.691788 -0.619990 -0.615129 -0.569561 -0.544682 -0.510513 -0.475267 -0.440950 -0.423210 -0.405419 -0.399160 -0.385901 -0.379802 -0.373281 -0.352253 -0.347377 -0.322879 -0.302796 -0.290239 -0.283500 -0.249918 -0.213123 -0.208221 -0.205002 -0.189806 -0.055796 -0.043085 -0.007250 0.014078 0.027961 0.044029 0.055192 0.079569 0.102595 0.108877 0.128674 0.138669 0.150151 0.162585 0.173617 0.182091 0.186916 0.201478 0.218161 0.233088 0.238619 0.247789 0.260950 0.262848 0.267892 0.280668 0.304888 0.328151 0.335389 0.343501 0.356707 0.367275 0.384467 0.401655 0.402992 0.421345 0.425480 0.437842 0.440728 0.483919 0.497922 0.503286 0.547553 0.554364 0.561310 0.604957 0.612346 0.621017 0.627942 0.639168 0.683595 0.689760 0.706308 0.725307 0.760093 0.814144 0.823755 0.854127 0.893036 0.893595 0.914994 0.949142 0.982126 1.006447 1.021257 1.025764 1.086971 1.094152 1.115386 1.133601 1.182123 1.218805 1.285149 1.340239 1.439246 1.489830 5.116719 5.125272 5.126847 5.138144 5.205598 5.217536 7.386546 7.483067 22.350521 22.458132 22.510090 22.539146 22.561599 22.688866 31.460649 31.529929 31.558503 191.632200 191.747008 121.096060 121.096064 22.046004 22.045099 22.045525 15.958052 15.956474 15.955973 15.956451 15.954039 15.956399 18.392294 18.392532 17.452114 17.460828 17.452502 17.461168 17.472488 17.472636 1.817422 1.952191 2.068772 1.893343 1.949376 1.766556 1.650269 1.625099 1.823383 2.077318 1.472468 1.676814 1.606628 1.398482 1.321335 1.095320 1.252744 1.020555 1.017825 1.421768 1.566065 1.367433 1.855287 1.322033 1.939350 1.986848 1.749488 1.923790 1.864576 1.777748 1.760610 1.896883 1.891307 2.053441 2.480985 2.279345 1.380615 2.105443 1.179739 1.292112 1.375643 1.385537 0.984652 1.549757 1.352564 0.865177 1.465891 1.677006 1.229088 1.195009 1.163026 1.641675 1.574992 1.408742 1.363596 1.638773 1.606592 1.666013 1.479154 1.685482 1.481847 1.867785 2.533400 2.672538 2.381304 1.560462 1.732605 2.670362 1.728873 2.713422 2.639090 2.087813 3.224545 2.930553 2.295713 2.673049 2.563519 2.521774 2.839222 2.591756 2.135869 2.496990 2.186990 2.251078 2.531147 2.627457 2.723189 2.901427 2.987124 2.819435 2.910064 3.015272 2.871403 3.068735 2.530053 2.811376 2.654218 2.655168 2.588262 2.555763 2.656723 2.643428 2.799147 3.716645 4.032432 4.045005 13.841425 13.885666 13.840691 13.882495 13.885542 13.882610 29.739584 29.802547 57.403999 57.401404 57.399548 57.392840 57.392479 57.390214 80.071107 80.073066 80.070135 495.178825 495.306335 1.189765982192D+03 PT629.200S Sun Feb 4 20:42:59 2018 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 0.272304 0.328535 0.023273 -0.023054 -0.614104 -0.195937 -0.319374 0.217386 -0.447748 -0.860574 -0.867315 0.245570 0.329979 0.310465 0.251644 0.276326 0.276949 0.273435 0.272790 0.249448 0.00000 -9.99776 -9.99101 -9.97795 -9.92131 -9.91582 -9.91447 -7.69678 -7.68978 -5.72014 -5.71457 -5.71312 -5.70753 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H 1S 2S 19 H 1S 2S 20 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 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 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0.81433 0.72852 0.80979 0.79144 0.93324 0.96537 0.15746 0.18870 0.25850 1.17428 0.81433 0.72698 0.81091 0.78076 0.94899 0.96175 0.14790 0.20123 0.26042 0.51036 0.24982 0.48618 0.17789 0.49318 0.18749 0.50604 0.25044 0.50583 0.21747 0.50592 0.21792 0.50620 0.22180 0.50627 0.22200 0.50630 0.25227 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 0.208328 0.259750 0.037680 -0.015265 -0.629679 -0.181400 -0.311930 0.230656 -0.425584 -0.821632 -0.827543 0.239814 0.335925 0.319333 0.243519 0.276704 0.276164 0.272000 0.271734 0.241426 0.00000 -2.43606694e-01 -7.23105228e-01 5.14536692e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6192 -1.8379 0.1308 1.9439 -54.5194 -84.6824 -83.7679 6.6918 -1.3140 -0.0170 19.8038 -10.3592 -9.4446 6.6918 -1.3140 -0.0170 -97.0475 -5.8643 18.9420 -7.7040 -14.6157 7.1048 -11.5733 0.7527 6.7434 -0.2849 -1239.6458 -1911.4190 -119.7900 33.2808 14.5028 85.1491 54.4821 24.9371 62.5369 -476.6819 -307.7966 -354.7068 11.9393 -0.0604 11.2903 0 -1193.74053 5.209E-9 4.609E-5 14.7236463,-7.7017844,-7.0218618,4.9751838,-0.9769319,-0.0126334 C01 [X(C6H9N3S2)] -0.2436067 -0.7231052 0.0514537 @ 0.000052713 -0.000065961 0.000003439 0.000067472 0.000054457 0.000004639 0.000013540 0.000055407 0.000018514 -0.000057818 -0.000069639 0.000021990 -0.000033698 -0.000048852 0.000077748 0.000072753 0.000008872 -0.000036973 -0.000114544 0.000042297 0.000040141 0.000082715 0.000048745 -0.000115953 0.000028366 -0.000042541 -0.000020115 -0.000134497 0.000002227 0.000000811 -0.000105056 0.000004212 0.000002368 -0.000005966 -0.000029302 0.000034197 0.000009594 0.000040685 0.000002730 -0.000030470 -0.000041896 -0.000013432 0.000012113 -0.000000779 0.000003018 0.000037656 0.000020667 0.000013922 0.000030710 0.000015596 -0.000015553 0.000023835 -0.000008229 -0.000011154 0.000029166 -0.000004696 -0.000002143 0.000021416 0.000018732 -0.000008194 178.21429999999992 AuxInfo=1/0/N:10,11,7,8,6,9,5,4,3,1,2/CRV:3.3,4.3,5.3,6.3,8.2,9.2/rA:20SSN2N2NC3C3C3C3CCHHHHHHHHH/rB:;;;;s1s3;s6;s4s5s7;s2s3s4;s1;s2;s7;s5;s5;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000239470 EM64L-G09RevD.01 4-Feb-2018 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:10,11,7,8,6,9,5,4,3,1,2/CRV:3.3,4.3,5.3,6.3,8.2,9.2/rA:20SSN2N2NC3C3C3C3CCHHHHHHHHH/rB:;;;;s1s3;s6;s4s5s7;s2s3s4;s1;s2;s7;s5;s5;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3371.inp" -scrdir="/scratch/" chk=000239470-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 000239470 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| 0.000236 0.000066 0.013516 0.004824 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.509400e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 764.8703805370 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:10,11,7,8,6,9,5,4,3,1,2/CRV:3.3,4.3,5.3,6.3,8.2,9.2/rA:20SSN2N2NC3C3C3C3CCHHHHHHHHH/rB:;;;;s1s3;s6;s4s5s7;s2s3s4;s1;s2;s7;s5;s5;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.496914 0.000000 2.754697 2.751060 0.000000 4.600571 2.676677 2.435959 0.000000 5.242020 5.000451 4.167084 2.332359 0.000000 1.823763 4.001020 1.365924 2.776808 3.699018 0.000000 2.782944 4.541868 2.438429 2.446142 2.459079 1.408887 0.000000 4.095650 3.963505 2.791585 1.375435 1.377113 2.410987 1.426783 0.000000 4.002856 1.820784 1.363767 1.356149 3.558369 2.309447 2.721906 2.319235 0.000000 1.879061 5.230105 2.911695 5.291571 6.555833 2.857119 4.199705 5.246304 4.262277 0.000000 5.223550 1.879576 2.903176 4.115620 6.401900 4.255720 5.266876 5.161669 2.850751 4.327501 0.000000 2.925011 5.634516 3.426282 3.439537 2.754968 2.189563 1.092692 2.208326 3.814586 4.641545 6.305550 0.000000 6.122665 4.968312 4.699237 2.477841 1.018002 4.472212 3.360800 2.061225 3.826493 7.300376 6.570260 3.762936 0.000000 5.384066 5.951144 4.810073 3.274755 1.015658 4.085395 2.701425 2.098007 4.405931 6.900799 7.254850 2.575659 1.763154 0.000000 2.415578 6.306653 4.003999 6.356776 7.481847 3.804267 5.061368 6.215146 5.359470 1.101177 5.282561 5.336402 8.276337 7.737679 0.000000 2.476472 4.826967 2.794669 5.158187 6.608787 3.030183 4.385561 5.276002 4.047978 1.098527 3.833387 4.949667 7.280686 7.038166 1.812641 0.000000 2.476856 4.841482 2.807534 5.168114 6.613631 3.036457 4.389115 5.282384 4.060441 1.098597 3.847450 4.949491 7.286703 7.041674 1.812484 1.799470 0.000000 4.823204 2.478655 2.790219 4.315854 6.496250 4.043651 5.147372 5.213633 3.025757 3.835704 1.098809 6.131452 6.757915 7.287722 4.749682 3.597790 3.131284 0.000000 4.832922 2.479500 2.799309 4.323728 6.506529 4.054433 5.158888 5.223710 3.033149 3.844750 1.098830 6.143926 6.767176 7.298134 4.755093 3.126845 3.621453 1.799699 0.000000 6.299569 2.416804 3.996076 4.967310 7.292595 5.353464 6.327530 6.116049 3.799116 5.280423 1.101493 7.379844 7.356538 8.189235 6.165519 4.744809 4.755960 1.811611 1.811504 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:10,11,7,8,6,9,5,4,3,1,2/CRV:3.3,4.3,5.3,6.3,8.2,9.2/rA:20SSN2N2NC3C3C3C3CCHHHHHHHHH/rB:;;;;s1s3;s6;s4s5s7;s2s3s4;s1;s2;s7;s5;s5;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.8714923 0.7139244 0.3944390 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= 3938 LenP2D= 12894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.39D-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= 141 141 141 141 141 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1193.49801584934 -1193.50731187424 -0.009296024899 -1193.71829294445 -0.210981070213 -1193.71854083563 -0.000247891179 -1193.73843692958 -0.019896093952 -1193.74041147664 -0.001974547057 -1193.74059047610 -0.000178999466 -1193.74060442773 -0.000013951625 -1193.74060912510 -0.000004697366 -1193.74055296751 0.000056157589 -1193.74055293586 0.000000031645 -1193.74055301535 -0.000000079487 -1193.74055315272 -0.000000137370 -1193.74055316532 -0.000000012598 -1193.74055316547 -0.000000000151 -1193.74055316554 -0.000000000075 -1193.74055316554 -0.000000000004 -1193.74055317 17 1.189765852283e+03 -4.347996735678e+03 1.199619949693e+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= 3.65D+02 1.09D+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= 8.72D+01 2.23D+00. 60 vectors produced by pass 2 Test12= 7.39D-15 1.59D-09 XBig12= 7.60D-01 1.38D-01. 60 vectors produced by pass 3 Test12= 7.39D-15 1.59D-09 XBig12= 5.36D-04 2.65D-03. 46 vectors produced by pass 4 Test12= 7.39D-15 1.59D-09 XBig12= 7.09D-08 4.64D-05. 10 vectors produced by pass 5 Test12= 7.39D-15 1.59D-09 XBig12= 1.20D-11 3.68D-07. 2 vectors produced by pass 6 Test12= 7.39D-15 1.59D-09 XBig12= 7.82D-16 3.63D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 298 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 153.745 -3.377 171.329 0.002 0.000 54.607 298.883 -10.063 330.078 0.007 0.054 82.163 (Enter /mnt/data/applications/G09/g09/l716.exe) PT611.100S Sun Feb 4 20:45:46 2018 -88.09543 -88.08863 -14.02601 -14.00122 -13.99788 -9.99776 -9.99102 -9.97795 -9.92131 -9.91582 -9.91447 -7.69678 -7.68978 -5.72014 -5.71457 -5.71312 -5.70753 -5.70629 -5.69934 -0.91921 -0.86243 -0.80566 -0.74568 -0.71512 -0.69179 -0.61999 -0.61513 -0.56956 -0.54468 -0.51052 -0.47527 -0.44095 -0.42321 -0.40542 -0.39917 -0.38590 -0.37981 -0.37328 -0.35225 -0.34738 -0.32288 -0.30280 -0.29024 -0.28350 -0.24992 -0.21313 -0.20823 -0.20500 -0.18981 -0.05580 -0.04309 -0.00725 0.01407 0.02796 0.04402 0.05518 0.07956 0.10259 0.10887 0.12867 0.13866 0.15015 0.16258 0.17361 0.18209 0.18692 0.20142 0.21814 0.23306 0.23858 0.24779 0.26094 0.26279 0.26783 0.28065 0.30488 0.32811 0.33535 0.34347 0.35671 0.36724 0.38447 0.40164 0.40298 0.42135 0.42546 0.43786 0.44071 0.48389 0.49792 0.50330 0.54755 0.55436 0.56130 0.60494 0.61234 0.62099 0.62795 0.63916 0.68354 0.68975 0.70629 0.72528 0.76011 0.81414 0.82376 0.85412 0.89298 0.89360 0.91499 0.94912 0.98208 1.00643 1.02126 1.02577 1.08696 1.09415 1.11538 1.13360 1.18210 1.21881 1.28517 1.34021 1.43917 1.48984 5.11671 5.12526 5.12683 5.13813 5.20560 5.21754 7.38654 7.48307 22.35052 22.45812 22.51008 22.53914 22.56160 22.68886 31.46064 31.52992 31.55850 191.63220 191.74701 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 0.208243 0.259745 0.037813 -0.015140 -0.629589 -0.181412 -0.311850 0.230459 -0.425748 -0.821635 -0.827505 0.239817 0.335925 0.319331 0.243528 0.276709 0.276174 0.271991 0.271721 0.241423 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 0.208243 0.259745 0.037813 -0.015140 0.025667 -0.181412 -0.072033 0.230459 -0.425748 -0.025224 -0.042369 0.00000 6.21531031e-01 4.45491844e-01 4.28459239e-03 1.53744850e+02 -3.37717723e+00 1.71329429e+02 1.81403129e-03 2.67883550e-04 5.46073965e+01 -8.5296 0.0016 0.0026 0.0026 4.2934 5.6925 44.2998 71.7941 89.2123 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 44.2054 71.7885 89.2105 110.0889 114.3747 149.9991 153.8660 189.9177 207.5123 257.5956 297.8669 369.9178 414.8644 416.2845 498.4989 514.2778 550.7402 589.4592 643.7183 664.4050 665.2782 750.2771 789.5546 832.7559 914.6293 939.2465 976.5261 979.3170 989.8828 992.8621 1028.7728 1105.6817 1246.8424 1288.2388 1335.1718 1343.1725 1356.4323 1412.4812 1432.0849 1435.7515 1445.8142 1456.6624 1501.5979 1558.0823 1619.1238 3021.1314 3025.0042 3143.6410 3148.6299 3151.8988 3156.0581 3167.1595 3550.4843 3705.9548 2.8417 3.5171 1.1106 1.1576 3.8366 4.3265 4.7908 3.3438 7.2704 4.0679 4.6236 13.8923 1.1716 5.4314 5.0628 1.1093 7.1058 7.2903 6.1837 7.3596 7.2350 3.7874 9.5553 1.7704 9.4584 4.8231 1.1767 1.1772 1.2858 1.3014 1.6826 2.0733 5.5505 4.7161 1.4248 1.2882 1.7899 6.0402 1.0535 1.0534 1.0527 1.0609 7.1066 3.4997 1.4446 1.0282 1.0281 1.1037 1.1039 1.1057 1.1058 1.0933 1.0450 1.1047 0.0033 0.0107 0.0052 0.0083 0.0296 0.0574 0.0668 0.0711 0.1845 0.1590 0.2417 1.1200 0.1188 0.5546 0.7413 0.1729 1.2699 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