Gaussian 09 GINC-KIMIK2063 CBGUSER 000267696 EM64L-G09RevD.01 2-Mar-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 162.152 0 1 AuxInfo=1/0/N:11,7,9,8,10,4,5,6,3,2,1/CRV:2.3,3.3,4.3,5.3,9.2,10.2/rA:20SN2N2NNNC3C3C3C3CHHHHHHHHH/rB:;;;;;s4;s1s2s7;s3s5s7;s2s3s6;s1;s4;s4;s5;s5;s11;s11;s11;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14101.inp" -scrdir="/scratch/" chk=000267696.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000267696 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 14 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 2 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 4 5 5 5 6 6 6 7 7 11 11 11 8 11 8 10 9 10 7 12 13 9 14 15 10 19 20 8 9 16 17 18 1.7565 1.8016 1.3543 1.3917 1.3813 1.3798 1.4427 1.0203 1.0203 1.3745 1.007 1.0109 1.3874 1.0087 1.0093 1.4 1.44 1.0964 1.0994 1.0988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 7 7 12 9 9 14 10 10 19 4 4 8 1 1 2 3 3 5 2 2 3 1 1 1 16 16 17 1 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 11 11 11 11 10 10 12 13 13 14 15 15 19 20 20 8 9 9 2 7 7 5 7 7 3 6 6 16 17 18 17 18 18 105.3294 115.6801 116.7641 110.1948 110.2411 107.4264 120.3113 119.3919 118.5141 118.5768 118.5534 117.0858 126.0444 117.7827 116.1718 117.6285 117.8171 124.5542 116.4989 121.4244 122.0471 125.3482 117.2944 117.3147 108.0697 111.5164 111.4944 109.2411 109.3133 107.1747 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 8 8 8 10 10 8 8 10 10 9 9 12 12 13 13 14 14 15 15 19 19 20 20 4 4 9 9 4 4 8 8 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 11 11 11 8 8 10 10 9 9 10 10 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 9 9 9 9 2 7 16 17 18 1 7 3 6 5 7 2 6 8 9 8 9 3 7 3 7 2 3 2 3 1 2 1 2 3 5 3 5 1.6767 -178.4953 178.0594 57.9777 -61.7832 -179.2094 0.9753 -2.6069 174.945 -177.7588 0.3024 1.9755 -175.5759 -63.1718 117.2213 55.2352 -124.3716 -8.389 173.5629 -172.9613 8.9906 15.2328 -167.0145 167.6923 -14.555 1.6023 -178.5827 -178.7853 1.0297 177.9495 -4.0976 -1.6963 176.2566 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 93 120 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= 3916 NPrTT= 19563 LenC2= 3681 LenP2D= 12556. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.73D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00335 0.00739 0.00950 0.01135 0.01606 0.01697 0.01839 0.01859 0.01890 0.01923 0.02014 0.02073 0.02137 0.03645 0.05063 0.10034 0.10399 0.12278 0.15958 0.15997 0.16000 0.16001 0.16015 0.16081 0.16117 0.16461 0.21178 0.24933 0.25000 0.25000 0.25022 0.25124 0.25159 0.25730 0.25856 0.28891 0.33770 0.33863 0.34180 0.38602 0.40168 0.43859 0.44300 0.45239 0.45809 0.45998 0.46138 0.46419 0.47464 0.48419 0.49094 0.49639 0.51454 0.54591 RFO step: Lambda=-3.03725689D-07. 1 2 3 0.00150024 0.00000225 0.00000000 0.00001738 0.00001724 0.00001724 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 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 3.46682 3.55445 2.56855 2.60112 2.58956 2.58451 2.72200 1.93893 1.93851 2.59143 1.92002 1.92765 2.60428 1.91880 1.91921 2.66931 2.71431 2.08120 2.07603 2.07596 1.74605 2.01671 2.02303 2.00995 2.00680 1.95269 2.09192 2.04340 2.14719 2.07981 2.07795 2.12542 2.18621 2.08069 2.01624 2.07778 2.04464 2.16076 2.06765 2.13782 2.07771 2.21178 2.03258 2.03882 1.84040 1.91323 1.91270 1.94057 1.94082 1.91472 0.00775 -3.13235 -3.13999 1.05275 -1.04954 3.13926 -0.00393 0.00487 -3.13723 3.13696 -0.00547 -0.00027 -3.14135 -1.22927 1.92174 1.07993 -2.05225 -0.01362 3.12878 -3.11704 0.02536 0.00152 -3.14053 3.14006 -0.00198 0.00640 -3.13362 3.13889 -0.00113 3.13920 -0.00323 0.00613 -3.13631 0.00001 -0.00006 0.00009 -0.00003 0.00009 0.00006 0.00009 0.00005 0.00007 0.00003 0.00001 0.00002 0.00015 0.00003 0.00001 0.00009 -0.00011 0.00001 0.00001 0.00000 -0.00003 0.00000 0.00005 -0.00002 0.00002 0.00000 -0.00003 0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00004 0.00000 0.00002 -0.00002 0.00006 -0.00003 -0.00003 -0.00003 -0.00003 0.00006 0.00002 0.00004 0.00002 -0.00003 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00004 0.00004 0.00003 0.00003 0.00000 0.00002 -0.00005 -0.00004 -0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00071 -0.00049 0.00000 0.00008 0.00007 0.00011 -0.00013 -0.00002 -0.00002 0.00001 -0.00002 -0.00003 -0.00006 0.00005 0.00003 0.00001 0.00000 -0.00006 0.00005 0.00004 0.00033 -0.00001 0.00007 -0.00002 0.00007 -0.00005 0.00007 0.00049 -0.00050 0.00028 0.00015 -0.00017 0.00015 -0.00008 -0.00006 -0.00006 -0.00005 0.00011 -0.00017 0.00000 0.00016 -0.00010 0.00004 0.00011 0.00004 0.00033 0.00027 -0.00019 -0.00015 -0.00026 -0.00015 -0.00013 0.00060 0.00064 0.00059 0.00006 0.00003 -0.00004 -0.00002 0.00026 0.00024 -0.00010 -0.00011 0.00046 0.00051 0.00042 0.00046 0.00077 0.00078 0.00004 0.00006 -0.00149 -0.00147 0.00160 0.00162 0.00012 0.00015 0.00007 0.00010 -0.00029 -0.00030 -0.00025 -0.00026 0.00011 -0.00031 0.00018 -0.00009 0.00013 0.00000 0.00027 0.00009 0.00014 0.00000 0.00003 0.00000 0.00021 -0.00002 -0.00002 0.00021 -0.00025 0.00008 0.00000 -0.00001 -0.00017 0.00003 0.00004 -0.00011 0.00005 -0.00008 -0.00018 0.00001 0.00028 -0.00011 -0.00006 0.00018 -0.00023 0.00009 0.00014 0.00003 0.00014 -0.00017 0.00019 -0.00006 -0.00013 0.00001 -0.00011 0.00010 0.00018 0.00016 0.00002 -0.00016 -0.00012 -0.00006 -0.00060 0.00024 0.00157 0.00157 0.00154 0.00057 -0.00033 0.00037 0.00050 0.00069 0.00013 -0.00028 -0.00040 0.00370 0.00345 0.00351 0.00326 0.00036 0.00090 -0.00278 -0.00224 -0.00130 -0.00119 0.00071 0.00082 -0.00091 -0.00002 -0.00067 0.00022 0.00011 -0.00045 -0.00011 -0.00067 -0.00060 -0.00080 0.00019 -0.00001 0.00021 0.00011 0.00013 0.00007 0.00011 0.00001 0.00002 -0.00003 0.00015 0.00003 0.00000 0.00022 -0.00026 0.00002 0.00005 0.00004 0.00016 0.00003 0.00012 -0.00013 0.00011 -0.00013 -0.00012 0.00048 -0.00024 0.00008 0.00000 -0.00008 -0.00008 0.00001 0.00008 -0.00003 0.00008 -0.00006 0.00002 -0.00006 0.00004 -0.00010 -0.00009 0.00019 0.00022 0.00049 0.00029 -0.00035 -0.00027 -0.00033 -0.00075 0.00012 0.00217 0.00221 0.00213 0.00063 -0.00030 0.00034 0.00048 0.00095 0.00038 -0.00038 -0.00052 0.00416 0.00396 0.00393 0.00373 0.00112 0.00167 -0.00273 -0.00218 -0.00278 -0.00266 0.00231 0.00243 -0.00079 0.00013 -0.00060 0.00032 -0.00018 -0.00075 -0.00036 -0.00093 3.46622 3.55365 2.56873 2.60111 2.58977 2.58462 2.72214 1.93899 1.93862 2.59144 1.92003 1.92762 2.60443 1.91883 1.91922 2.66953 2.71405 2.08122 2.07608 2.07600 1.74621 2.01674 2.02315 2.00981 2.00692 1.95256 2.09180 2.04389 2.14695 2.07989 2.07795 2.12534 2.18613 2.08070 2.01632 2.07776 2.04472 2.16071 2.06768 2.13776 2.07775 2.21168 2.03249 2.03901 1.84062 1.91372 1.91299 1.94022 1.94055 1.91439 0.00700 -3.13223 -3.13782 1.05496 -1.04741 3.13989 -0.00423 0.00521 -3.13675 3.13791 -0.00509 -0.00064 3.14132 -1.22511 1.92569 1.08385 -2.04852 -0.01249 3.13046 -3.11977 0.02318 -0.00126 3.14000 -3.14082 0.00045 0.00561 -3.13350 3.13829 -0.00081 3.13903 -0.00398 0.00577 -3.13724 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000148 0.000039 0.006197 0.001500 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.602828e-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 4 5 5 5 6 6 6 7 7 11 11 11 8 11 8 10 9 10 7 12 13 9 14 15 10 19 20 8 9 16 17 18 1.8346 1.8809 1.3592 1.3765 1.3703 1.3677 1.4404 1.026 1.0258 1.3713 1.016 1.0201 1.3781 1.0154 1.0156 1.4125 1.4363 1.1013 1.0986 1.0985 -DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-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 8 8 9 7 7 12 9 9 14 10 10 19 4 4 8 1 1 2 3 3 5 2 2 3 1 1 1 16 16 17 1 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 11 11 11 11 10 10 12 13 13 14 15 15 19 20 20 8 9 9 2 7 7 5 7 7 3 6 6 16 17 18 17 18 18 100.0414 115.5488 115.9111 115.1616 114.9812 111.881 119.8582 117.0784 123.0249 119.1644 119.0579 121.7775 125.2608 119.215 115.5222 119.0482 117.1491 123.8026 118.4677 122.4881 119.0441 126.7258 116.4583 116.8159 105.4474 109.6201 109.5895 111.1866 111.2008 109.7053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 11 8 8 8 10 10 8 8 10 10 9 9 12 12 13 13 14 14 15 15 19 19 20 20 4 4 9 9 4 4 8 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 8 8 11 11 11 8 8 10 10 9 9 10 10 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 9 9 9 2 7 16 17 18 1 7 3 6 5 7 2 6 8 9 8 9 3 7 3 7 2 3 2 3 1 2 1 2 3 5 3 0.4441 -179.4705 -179.9083 60.3183 -60.1341 179.8664 -0.2251 0.2789 -179.7499 179.7348 -0.3132 -0.0152 180.0137 -70.432 110.1074 61.8752 -117.5855 -0.7802 179.2661 -178.5933 1.453 0.087 180.0611 -180.0876 -0.1135 0.3668 -179.5433 179.8452 -0.0649 179.8632 -0.1851 0.3512 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.152 AuxInfo=1/0/N:11,7,9,8,10,4,5,6,3,2,1/CRV:2.3,3.3,4.3,5.3,9.2,10.2/rA:20SN2N2NNNC3C3C3C3CHHHHHHHHH/rB:;;;;;s4;s1s2s7;s3s5s7;s2s3s6;s1;s4;s4;s5;s5;s11;s11;s11;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.669387 0.000000 4.535448 2.462230 0.000000 3.093091 3.782722 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-0.21278 0.31809 -0.14024 -0.07608 -0.00200 -0.53265 0.46606 -0.22089 -0.45049 -0.20898 -0.01044 -0.04282 0.02928 -0.06397 -0.04363 0.04028 -0.02023 -0.00268 0.02620 -0.02180 -0.00731 -0.00038 -0.02316 0.00047 -0.01260 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 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 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0.94175 0.19633 -0.00821 0.32790 1.15966 0.83048 0.87536 0.72733 1.05368 0.95908 0.93990 0.20396 0.04419 0.33132 1.15935 0.83099 0.84085 0.78682 1.19432 0.92129 0.96083 0.53351 0.19949 0.18737 1.15905 0.83132 0.82222 0.73354 0.96012 1.00695 1.19285 0.18818 0.18098 0.53505 1.15910 0.83130 0.82700 0.72937 1.00168 0.94867 1.19800 0.15031 0.18351 0.54184 1.17417 0.81422 0.73970 0.31862 0.89594 0.81665 0.91405 -0.07956 0.02543 0.26088 1.17435 0.81394 0.75466 0.62399 0.90788 0.89514 0.79637 0.05005 0.04256 0.26091 1.17448 0.81408 0.78023 0.25773 0.88397 0.87989 0.76108 0.07216 -0.00281 0.18663 1.17447 0.81434 0.78240 0.25609 0.87434 0.85623 0.78011 0.30779 0.00992 0.19462 1.17420 0.81434 0.72800 0.80276 0.86715 0.89740 0.96974 0.17746 0.15791 0.26585 0.50160 0.20626 0.50128 0.20812 0.49514 0.18668 0.48847 0.17235 0.50710 0.24619 0.50504 0.21471 0.50591 0.21646 0.49649 0.18956 0.49552 0.18602 0.1693 0.2675 -0.3343 0.4604 -60.7371 -59.8730 -74.8794 3.2234 -0.3694 -2.4074 4.4261 5.2901 -9.7162 3.2234 -0.3694 -2.4074 -53.7041 64.0683 -4.5114 -20.4188 3.7614 2.2347 -13.0451 3.1073 -10.2206 1.1243 -1302.3322 -843.9074 -91.3355 108.8074 -16.7083 41.1172 -27.4903 -10.9474 -3.3301 -451.6360 -305.9694 -201.8313 -4.7884 0.5294 26.1211 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.152 AuxInfo=1/0/N:11,7,9,8,10,4,5,6,3,2,1/CRV:2.3,3.3,4.3,5.3,9.2,10.2/rA:20SN2N2NNNC3C3C3C3CHHHHHHHHH/rB:;;;;;s4;s1s2s7;s3s5s7;s2s3s6;s1;s4;s4;s5;s5;s11;s11;s11;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.763074 0.000000 4.617995 2.452867 0.000000 3.114829 3.783826 3.753813 0.000000 5.199195 4.163877 2.355806 2.805767 0.000000 5.103362 2.341835 2.338869 5.556852 4.694222 0.000000 2.779536 2.445195 2.460762 1.440423 2.419948 4.117632 0.000000 1.834563 1.359217 2.783545 2.533629 3.669670 3.562481 1.412536 0.000000 4.099423 2.792562 1.370337 2.481447 1.371325 3.572476 1.436350 2.409710 0.000000 4.022921 1.376451 1.367661 4.178760 3.578477 1.378128 2.739543 2.314270 2.320828 0.000000 1.880935 2.899532 5.295305 4.879828 6.516856 4.904924 4.188737 2.847255 5.235987 4.262517 0.000000 3.199157 4.224164 4.365910 1.026035 3.420884 6.076843 2.093875 2.953430 3.143122 4.718910 4.996638 0.000000 3.090883 4.184010 4.396214 1.025815 3.499333 6.073292 2.091689 2.900872 3.185115 4.715031 4.890187 1.699868 0.000000 6.113102 4.751200 2.550981 3.821280 1.016029 4.801096 3.345752 4.480809 2.073686 3.905479 7.308913 4.409548 4.488312 0.000000 5.213735 4.717366 3.264673 2.371774 1.020068 5.577676 2.556858 3.951508 2.048074 4.367104 6.742226 2.924229 3.002145 1.789569 0.000000 2.419574 3.993396 6.363262 5.534295 7.443230 5.990792 5.055602 3.800815 6.210402 5.360887 1.101322 5.547362 5.430131 8.281127 7.574672 0.000000 2.476392 2.783256 5.158010 5.200894 6.565926 4.539570 4.367383 3.014322 5.257122 4.047058 1.098589 5.515447 5.131809 7.289031 6.877469 1.815031 0.000000 2.475945 2.774208 5.155065 5.210290 6.572430 4.525948 4.370181 3.012116 5.259690 4.038815 1.098550 5.234257 5.422455 7.297840 6.892547 1.815153 1.796544 0.000000 5.131469 2.510123 3.261933 6.121318 5.595357 1.015383 4.692232 3.858882 4.387489 2.072214 4.558095 6.590997 6.571273 5.775504 6.427977 5.593206 4.124704 4.105852 0.000000 6.021350 3.266222 2.510545 6.109836 4.774953 1.015604 4.700235 4.379237 3.871080 2.071297 5.915732 6.659250 6.672608 4.663950 5.740447 7.004089 5.538229 5.525368 1.774426 0.000000 1.2597770 0.8229015 0.5008001 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= 133 133 133 133 133 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= 3916 NPrTT= 19563 LenC2= 3681 LenP2D= 12550. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.72D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 133 133 133 133 133 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -866.856527766575 -866.889388925791 -0.032861159215 -867.074346901561 -0.184957975770 -867.073384807549 0.000962094012 -867.086636883916 -0.013252076367 -867.088266592052 -0.001629708136 -867.088331110990 -0.000064518938 -867.088333721085 -0.000002610095 -867.088308628938 0.000025092147 -867.088308756290 -0.000000127352 -867.088308633122 0.000000123168 -867.088308848618 -0.000000215495 -867.088308853697 -0.000000005079 -867.088308853796 -0.000000000099 -867.088308853857 -0.000000000061 -867.088308853868 -0.000000000010 -867.088308854 16 8.641211156845e+02 -3.441189020650e+03 1.009746766765e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 402653184 MDV= 359178889 LenX= 359178889 LenY= 359159952 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.66058816e-02 1.05245999e-01 -1.31504118e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 7 7 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.010697441 -0.044624171 -0.000098559 -0.013098150 0.020991209 0.000858390 0.007540976 0.004138348 0.000416799 0.005366870 0.003350421 -0.001043141 0.006627317 -0.004595008 0.003656086 0.000212958 -0.008573889 -0.006221756 -0.026428805 0.002975779 0.001033594 -0.009263310 0.017725434 -0.000605253 0.005721720 0.012739547 -0.003189901 -0.000801413 -0.014377529 0.003142547 0.013190114 0.026710354 0.000511764 -0.000613662 -0.007709913 -0.009699491 0.000726315 -0.006556047 0.010009808 -0.004717194 0.009748943 -0.000607376 0.005083816 -0.008358606 -0.000925696 0.000934440 -0.004748288 -0.000002244 -0.000969648 -0.000297356 0.001539110 -0.000648413 -0.000046132 -0.001828488 0.009808339 0.000764965 0.001585783 -0.009369711 0.000741941 0.001468023 0.044624171 0.010145409 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -867.098393527260 -867.098421108924 -0.000027581663 -867.098419662738 0.000001446186 -867.098421845523 -0.000002182785 -867.098421862267 -0.000000016744 -867.098421880915 -0.000000018648 -867.098421881172 -0.000000000257 -867.098421881221 -0.000000000049 -867.098421881219 0.000000000002 -867.098421881227 -0.000000000008 -867.098421881 10 8.638689533738e+02 -3.433666038166e+03 1.006242215641e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 402653184 MDV= 359178889 LenX= 359178889 LenY= 359159952 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= 9316 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 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 -88.084197 -14.004673 -14.003066 -13.991423 -13.981154 -13.978116 -9.994447 -9.974600 -9.959201 -9.925486 -9.910795 -7.685274 -5.708539 -5.703151 -5.694912 -0.911274 -0.852713 -0.823072 -0.803867 -0.779471 -0.711705 -0.662705 -0.604190 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 1.22734 0.97788 1.00791 1.07825 0.84522 1.78856 1.79619 1.81050 0.21234 0.21145 0.20969 0.57446 0.66801 0.84533 0.30395 0.56882 0.95939 1.15962 0.83046 0.87097 0.73557 1.06226 0.96060 0.94430 0.18568 -0.00917 0.32939 1.15963 0.83049 0.87522 0.71616 1.05345 0.96637 0.94666 0.18879 0.04469 0.32873 1.15921 0.83122 0.82335 0.76705 1.22575 0.91792 0.95911 0.58039 0.19827 0.20801 1.15905 0.83133 0.81960 0.74068 0.96024 1.00334 1.19281 0.19044 0.18939 0.53514 1.15906 0.83137 0.82156 0.72302 0.99926 0.95164 1.20603 0.17096 0.18692 0.54344 1.17419 0.81425 0.73884 0.32917 0.89544 0.81014 0.91429 -0.11776 0.03115 0.25679 1.17446 0.81394 0.75102 0.65116 0.88595 0.88342 0.77689 0.05350 0.05004 0.25817 1.17446 0.81407 0.78144 0.24328 0.88707 0.88674 0.76201 0.06956 0.00093 0.18970 1.17444 0.81433 0.78314 0.23549 0.88254 0.86138 0.78466 0.30658 0.00739 0.18982 1.17429 0.81432 0.72873 0.80537 0.85805 0.86414 0.96542 0.19244 0.15616 0.26179 0.49437 0.20432 0.49416 0.20530 0.48991 0.19139 0.48109 0.17437 0.50672 0.25666 0.50584 0.21652 0.50576 0.21615 0.49024 0.18696 0.48970 0.18402 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S N N N N N C C C C C H H H H H H H H H 0.173677 -0.069693 -0.110188 -0.670282 -0.622016 -0.593256 0.153505 -0.298535 0.190730 -0.039761 -0.820715 0.301317 0.300545 0.318693 0.344542 0.236623 0.277642 0.278090 0.322806 0.326277 0.00000 -1.46073014e-01 4.65040566e-02 -9.14060103e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3713 0.1182 -0.0232 0.3903 -62.3971 -57.8906 -74.7338 4.4805 0.1414 0.0123 2.6101 7.1166 -9.7267 4.4805 0.1414 0.0123 -59.1617 57.9794 -4.3743 -24.9376 6.8689 -0.5050 -15.2011 3.3150 -2.7603 -0.2030 -1348.4186 -825.6550 -90.9758 104.7018 -10.1011 56.5297 6.0905 -11.5517 7.7458 -457.2291 -309.0555 -200.6457 1.6506 -1.8554 28.3307 0 -867.0984219 3.573E-9 5.685E-5 1.9405413,5.2909919,-7.2315333,3.3311425,0.105092,0.0091282 C01 [X(C5H9N5S1)] -0.146073 0.0465041 -0.0091406 @ 0.000052372 0.000030772 0.000017538 -0.000029959 0.000104322 0.000028070 0.000025724 0.000022035 0.000016616 -0.000055495 -0.000037734 -0.000037576 -0.000012656 -0.000063661 0.000063729 0.000033844 0.000138751 -0.000036562 -0.000167942 0.000158776 0.000028090 0.000091139 -0.000079089 -0.000092109 0.000028080 -0.000100058 0.000051889 0.000021763 -0.000083886 -0.000049275 -0.000112038 -0.000093931 -0.000000564 0.000048068 -0.000017107 -0.000024831 -0.000014503 -0.000034835 0.000069179 0.000004748 0.000034568 -0.000012872 -0.000002975 -0.000019212 -0.000052398 0.000016246 0.000011401 -0.000000121 0.000030182 0.000011294 -0.000001303 0.000016967 0.000007642 0.000000679 0.000038048 0.000009255 0.000019573 -0.000011616 0.000000697 0.000012248 162.152 AuxInfo=1/0/N:11,7,9,8,10,4,5,6,3,2,1/CRV:2.3,3.3,4.3,5.3,9.2,10.2/rA:20SN2N2NNNC3C3C3C3CHHHHHHHHH/rB:;;;;;s4;s1s2s7;s3s5s7;s2s3s6;s1;s4;s4;s5;s5;s11;s11;s11;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000267696 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C5H9N5S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 162.152 0 1 AuxInfo=1/0/N:11,7,9,8,10,4,5,6,3,2,1/CRV:2.3,3.3,4.3,5.3,9.2,10.2/rA:20SN2N2NNNC3C3C3C3CHHHHHHHHH/rB:;;;;;s4;s1s2s7;s3s5s7;s2s3s6;s1;s4;s4;s5;s5;s11;s11;s11;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27945.inp" -scrdir="/scratch/" chk=000267696-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000267696 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 14 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 2 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| 0.000209 0.000068 0.156394 0.034070 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.167944e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 696.4564701611 136 312 136 45 45 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 0 162.152 AuxInfo=1/0/N:11,7,9,8,10,4,5,6,3,2,1/CRV:2.3,3.3,4.3,5.3,9.2,10.2/rA:20SN2N2NNNC3C3C3C3CHHHHHHHHH/rB:;;;;;s4;s1s2s7;s3s5s7;s2s3s6;s1;s4;s4;s5;s5;s11;s11;s11;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.763074 0.000000 4.617995 2.452867 0.000000 3.114829 3.783826 3.753813 0.000000 5.199195 4.163877 2.355807 2.805767 0.000000 5.103362 2.341835 2.338868 5.556851 4.694223 0.000000 2.779536 2.445195 2.460763 1.440422 2.419948 4.117632 0.000000 1.834563 1.359216 2.783545 2.533629 3.669670 3.562480 1.412536 0.000000 4.099423 2.792562 1.370337 2.481447 1.371325 3.572475 1.436349 2.409709 0.000000 4.022921 1.376451 1.367661 4.178760 3.578477 1.378128 2.739543 2.314270 2.320828 0.000000 1.880935 2.899532 5.295305 4.879828 6.516856 4.904923 4.188737 2.847255 5.235986 4.262516 0.000000 3.199157 4.224164 4.365910 1.026035 3.420883 6.076842 2.093875 2.953430 3.143122 4.718910 4.996638 0.000000 3.090882 4.184010 4.396215 1.025814 3.499333 6.073292 2.091689 2.900872 3.185114 4.715031 4.890187 1.699867 0.000000 6.113103 4.751200 2.550981 3.821280 1.016029 4.801096 3.345753 4.480809 2.073687 3.905479 7.308913 4.409548 4.488312 0.000000 5.213735 4.717366 3.264674 2.371774 1.020068 5.577675 2.556858 3.951508 2.048074 4.367104 6.742225 2.924229 3.002145 1.789570 0.000000 2.419574 3.993396 6.363262 5.534295 7.443230 5.990791 5.055602 3.800815 6.210402 5.360887 1.101322 5.547362 5.430131 8.281127 7.574672 0.000000 2.476392 2.783255 5.158010 5.200893 6.565926 4.539569 4.367383 3.014322 5.257121 4.047057 1.098589 5.515447 5.131809 7.289031 6.877469 1.815032 0.000000 2.475945 2.774208 5.155064 5.210289 6.572430 4.525947 4.370181 3.012115 5.259689 4.038814 1.098549 5.234257 5.422455 7.297840 6.892546 1.815153 1.796544 0.000000 5.131469 2.510123 3.261932 6.121318 5.595357 1.015383 4.692232 3.858881 4.387489 2.072214 4.558095 6.590997 6.571272 5.775504 6.427977 5.593206 4.124704 4.105852 0.000000 6.021350 3.266222 2.510545 6.109836 4.774953 1.015604 4.700235 4.379237 3.871080 2.071298 5.915731 6.659250 6.672608 4.663951 5.740446 7.004089 5.538229 5.525368 1.774425 0.000000 C5H9N5S 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 0 162.152 AuxInfo=1/0/N:11,7,9,8,10,4,5,6,3,2,1/CRV:2.3,3.3,4.3,5.3,9.2,10.2/rA:20SN2N2NNNC3C3C3C3CHHHHHHHHH/rB:;;;;;s4;s1s2s7;s3s5s7;s2s3s6;s1;s4;s4;s5;s5;s11;s11;s11;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; 1.2597770 0.8229016 0.5008001 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= 3916 NPrTT= 19563 LenC2= 3681 LenP2D= 12550. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.72D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 133 133 133 133 133 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -866.868259782096 -866.891273650152 -0.023013868056 -867.082261704464 -0.190988054312 -867.080650961106 0.001610743358 -867.096458023704 -0.015807062598 -867.098314822397 -0.001856798693 -867.098423032629 -0.000108210232 -867.098427843641 -0.000004811012 -867.098431430261 -0.000003586620 -867.098404831629 0.000026598633 -867.098404913633 -0.000000082005 -867.098404938053 -0.000000024419 -867.098405008533 -0.000000070480 -867.098405013246 -0.000000004713 -867.098405013398 -0.000000000152 -867.098405013432 -0.000000000034 -867.098405013434 -0.000000000002 -867.098405013 17 8.638691029752e+02 -3.433666479214e+03 1.006242501064e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760128. IVT= 75934 IEndB= 75934 NGot= 402653184 MDV= 359178665 LenX= 359178665 LenY= 359159728 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= 9316 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= 402652844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690274. 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= 9316 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= 6.50D-15 1.59D-09 XBig12= 3.06D+02 9.53D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.50D-15 1.59D-09 XBig12= 7.81D+01 1.71D+00. 60 vectors produced by pass 2 Test12= 6.50D-15 1.59D-09 XBig12= 7.02D-01 1.65D-01. 60 vectors produced by pass 3 Test12= 6.50D-15 1.59D-09 XBig12= 2.84D-04 2.32D-03. 47 vectors produced by pass 4 Test12= 6.50D-15 1.59D-09 XBig12= 5.80D-08 5.06D-05. 10 vectors produced by pass 5 Test12= 6.50D-15 1.59D-09 XBig12= 6.37D-12 4.25D-07. 2 vectors produced by pass 6 Test12= 6.50D-15 1.59D-09 XBig12= 1.24D-15 7.90D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 299 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.562 -4.757 134.232 0.074 -0.127 51.189 276.920 -14.345 270.542 0.135 -0.351 76.930 (Enter /mnt/data/applications/G09/g09/l716.exe) PT551.800S Fri Mar 2 07:22:01 2018 -88.08419 -14.00468 -14.00307 -13.99142 -13.98113 -13.97811 -9.99444 -9.97460 -9.95920 -9.92548 -9.91079 -7.68526 -5.70853 -5.70314 -5.69490 -0.91127 -0.85271 -0.82307 -0.80387 -0.77947 -0.71170 -0.66271 -0.60419 -0.57514 -0.54881 -0.50876 -0.48259 -0.45182 -0.44925 -0.43995 -0.42146 -0.40631 -0.38260 -0.38053 -0.36839 -0.33532 -0.31206 -0.28762 -0.28579 -0.24994 -0.22183 -0.20520 -0.19556 -0.18074 -0.17401 -0.03257 -0.01530 0.00880 0.03566 0.07300 0.07969 0.09140 0.09467 0.12164 0.12640 0.13813 0.15430 0.17319 0.17458 0.19277 0.20248 0.22118 0.24352 0.25184 0.25329 0.26097 0.27437 0.27565 0.30055 0.32238 0.33024 0.35175 0.35308 0.36963 0.37436 0.39599 0.40760 0.42490 0.43764 0.44704 0.46150 0.47885 0.49111 0.49276 0.50374 0.53763 0.55227 0.55527 0.57902 0.58238 0.61870 0.64383 0.64945 0.67781 0.68234 0.71430 0.72649 0.77642 0.78827 0.80574 0.84656 0.86127 0.90542 0.90922 0.93384 0.94023 0.95473 0.96779 0.98937 1.06663 1.07267 1.08035 1.09075 1.15222 1.19374 1.23100 1.31656 1.37977 1.44153 1.49249 1.56894 5.13151 5.15283 5.23745 7.44366 22.34424 22.46641 22.55767 22.58825 22.72232 31.46097 31.48304 31.50766 31.56936 31.57512 191.69688 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 N N N N N C C C C C H H H H H H H H H 0.173621 -0.069574 -0.110118 -0.670382 -0.622098 -0.593236 0.153745 -0.298634 0.190736 -0.039894 -0.820668 0.301314 0.300543 0.318701 0.344550 0.236621 0.277624 0.278066 0.322804 0.326280 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S N N N N N C C C C C 0.173621 -0.069574 -0.110118 -0.068526 0.041153 0.055848 0.153745 -0.298634 0.190736 -0.039894 -0.028357 0.00000 1.52661686e-01 1.64061486e-02 6.81698498e-03 1.49561508e+02 -4.75664947e+00 1.34231828e+02 7.42663841e-02 -1.26595043e-01 5.11885740e+01 -11.9462 -8.2235 -6.8280 0.0009 0.0023 0.0028 51.5882 88.0134 110.1380 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 51.5187 88.0005 110.1279 122.5854 151.7922 171.8101 222.7256 247.3756 289.2098 313.4127 319.0980 395.4179 428.2945 479.3456 487.9707 521.2087 545.2997 585.9739 601.8735 645.2107 648.1773 662.6741 701.5786 762.1857 771.7940 857.9139 959.8076 976.1311 990.6150 1005.2317 1126.2299 1151.9616 1232.0219 1299.6407 1325.6086 1344.3476 1432.7018 1445.1150 1452.4097 1475.3515 1504.7567 1553.2591 1584.5570 1608.7786 1640.0980 3024.2119 3148.9397 3156.4320 3440.3487 3520.2910 3549.2999 3567.8698 3693.7810 3728.0988 2.6404 1.1030 2.8355 1.4059 3.6768 5.8678 6.0437 4.3585 2.9212 3.8611 3.3344 8.0108 1.2041 1.1839 5.9731 1.0637 3.0074 5.9230 5.9305 1.5147 1.1048 6.1805 9.6908 7.1385 9.7718 5.2941 2.8953 1.1772 1.5751 1.8200 2.1657 1.2790 5.0456 6.2852 3.0165 1.4666 1.0537 2.8504 1.3067 2.9277 2.3905 4.1602 1.9803 1.6523 1.1819 1.0280 1.1040 1.1057 1.0441 1.0446 1.0980 1.0439 1.1040 1.1059 0.0041 0.0050 0.0203 0.0124 0.0499 0.1021 0.1766 0.1571 0.1440 0.2235 0.2000 0.7380 0.1301 0.1603 0.8380 0.1702 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