Gaussian 09 GINC-KIMIK2030 CBGUSER 000244520 EM64L-G09RevD.01 24-Jan-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:10,11,8,6,7,9,5,4,3,1,2/CRV:3.3,4.3,5.3,6.3,8.2,9.2/rA:20SSN2N2NC3C3C3C3CCHHHHHHHHH/rB:;;;;s1;s3s5s6;s4s6;s2s3s4;s1;s2;s8;s5;s5;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18115.inp" -scrdir="/scratch/" chk=000244520.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 000244520 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 6 8 10 10 10 11 11 11 6 10 9 11 7 9 8 9 7 13 14 7 8 12 15 16 17 18 19 20 1.7303 1.8111 1.7531 1.7999 1.3918 1.3552 1.3564 1.3745 1.3766 1.0101 1.0109 1.4215 1.4026 1.1 1.0973 1.0944 1.0953 1.0986 1.0984 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 7 7 13 1 1 7 3 3 5 4 4 6 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 7 8 8 5 6 6 6 12 12 3 4 4 15 16 17 16 17 17 18 19 20 19 20 20 103.3101 104.0965 116.3228 116.3023 119.3962 120.12 117.069 120.8084 120.9631 118.1613 116.5792 120.3952 122.9841 122.143 116.3265 121.5304 119.3751 113.955 126.6691 107.6263 112.0509 111.6066 108.6978 108.3431 108.4137 111.9852 111.9543 107.8191 107.2292 108.8825 108.903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 9 8 8 13 13 14 14 1 1 8 8 1 1 7 7 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 6 6 6 6 10 10 10 9 9 11 11 11 7 7 9 9 8 8 9 9 7 7 7 7 7 7 7 7 8 8 8 8 7 8 15 16 17 3 4 18 19 20 5 6 2 4 6 12 2 3 3 6 3 6 3 5 3 5 4 12 4 12 -89.8893 93.1462 176.9833 57.5366 -64.2658 0.4612 -179.8298 59.4101 -61.0635 179.17 176.8053 -0.9224 -179.5235 0.808 -0.2433 179.6409 -179.9112 -0.2273 9.2036 -173.133 167.7463 -14.5903 -176.5266 5.8961 0.521 -177.0563 177.131 -2.7473 0.0881 -179.7901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 3905 LenP2D= 12877. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.67D-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) 0.00227 0.00368 0.00564 0.01003 0.01634 0.01797 0.01885 0.02004 0.02059 0.02099 0.02141 0.02464 0.04061 0.09788 0.09972 0.10310 0.10402 0.11989 0.15917 0.16000 0.16000 0.16006 0.16014 0.16073 0.16135 0.16404 0.20045 0.23773 0.24707 0.25000 0.25002 0.25049 0.25140 0.25186 0.25708 0.26442 0.29746 0.32163 0.33735 0.33851 0.33919 0.33995 0.34089 0.34265 0.34591 0.40751 0.43556 0.45875 0.46018 0.46284 0.48823 0.50021 0.51986 0.53179 RFO step: Lambda=-1.35268252D-07. 1 2 3 0.00135618 0.00000118 0.00000000 0.00000308 0.00000298 0.00000298 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 3.46932 3.59299 3.43202 3.55229 2.59698 2.56706 2.58380 2.58701 2.59121 1.92290 1.92784 2.71372 2.65930 2.07014 2.08120 2.07955 2.07794 2.07660 2.07646 2.08136 1.73656 1.75872 2.04001 2.00748 2.07454 2.08017 2.12125 2.11675 2.12797 2.03824 2.04907 2.10658 2.12753 2.15376 2.03160 2.09781 2.07828 1.98500 2.21990 1.85511 1.92085 1.90877 1.92404 1.92413 1.92955 1.91785 1.91718 1.83980 1.91722 1.93517 1.93533 -1.55999 1.60485 3.08424 1.00093 -1.12199 0.00295 3.13962 1.05350 -1.05761 3.13962 -3.13321 0.00918 -3.13187 0.01538 -0.00043 3.13921 3.12717 -0.01983 0.02970 -3.11271 3.04443 -0.09797 3.13738 -0.00337 -0.02632 3.11611 3.14130 0.00172 0.02196 -3.11761 0.00008 -0.00002 0.00005 -0.00002 -0.00004 0.00002 -0.00006 0.00004 0.00003 0.00002 0.00001 0.00004 0.00007 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00005 -0.00003 0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00003 0.00003 -0.00006 0.00000 0.00003 -0.00003 0.00005 0.00000 -0.00005 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00003 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00004 0.00000 0.00000 0.00000 0.00001 0.00001 0.00004 -0.00003 -0.00001 -0.00002 -0.00004 0.00003 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00028 -0.00027 -0.00022 -0.00025 0.00007 0.00003 -0.00003 0.00003 0.00000 0.00004 0.00006 -0.00004 0.00004 -0.00001 0.00001 0.00006 0.00007 0.00004 0.00004 0.00003 0.00009 0.00005 -0.00003 0.00002 0.00000 0.00006 -0.00018 0.00001 0.00001 -0.00004 -0.00007 0.00004 0.00003 0.00002 -0.00005 0.00003 0.00001 0.00001 -0.00002 0.00004 0.00008 0.00015 -0.00010 -0.00009 -0.00008 0.00013 0.00011 0.00007 -0.00013 -0.00009 -0.00009 0.00016 0.00044 0.00054 0.00060 0.00054 0.00011 0.00059 0.00001 0.00001 0.00001 -0.00036 -0.00016 0.00040 -0.00015 -0.00038 -0.00010 -0.00011 0.00041 0.00048 0.00028 -0.00007 -0.00027 0.00045 0.00065 0.00018 0.00038 -0.00016 -0.00045 0.00011 -0.00018 0.00019 0.00014 0.00014 0.00001 -0.00010 0.00008 -0.00006 0.00006 0.00000 0.00000 -0.00005 0.00016 0.00009 0.00004 0.00005 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00023 -0.00006 0.00000 -0.00007 -0.00003 0.00005 0.00024 0.00009 0.00015 -0.00022 0.00000 0.00012 -0.00012 0.00020 0.00001 -0.00022 0.00000 0.00002 -0.00001 -0.00020 0.00012 0.00002 0.00006 -0.00003 0.00003 0.00002 0.00005 -0.00003 0.00000 -0.00003 -0.00001 -0.00208 -0.00253 0.00118 0.00116 0.00104 -0.00061 0.00070 0.00010 0.00006 0.00006 0.00079 0.00017 0.00073 -0.00078 0.00020 -0.00068 -0.00084 0.00060 -0.00103 -0.00040 0.00124 0.00187 0.00009 -0.00056 0.00053 -0.00012 -0.00029 0.00063 -0.00073 0.00019 -0.00009 -0.00013 -0.00008 -0.00025 -0.00003 0.00010 -0.00009 0.00009 0.00000 0.00004 0.00001 0.00012 0.00013 0.00003 0.00006 0.00004 0.00006 0.00003 0.00004 0.00004 0.00032 -0.00001 -0.00002 -0.00005 -0.00001 0.00013 0.00008 0.00010 0.00016 -0.00026 -0.00008 0.00016 -0.00009 0.00022 -0.00004 -0.00019 0.00001 0.00002 -0.00003 -0.00016 0.00019 0.00017 -0.00004 -0.00012 -0.00005 0.00015 0.00016 0.00004 -0.00013 -0.00011 -0.00009 -0.00192 -0.00209 0.00172 0.00176 0.00159 -0.00050 0.00129 0.00011 0.00007 0.00007 0.00043 0.00001 0.00113 -0.00094 -0.00017 -0.00078 -0.00095 0.00102 -0.00055 -0.00012 0.00117 0.00160 0.00053 0.00009 0.00070 0.00026 -0.00045 0.00018 -0.00062 0.00001 3.46923 3.59286 3.43194 3.55204 2.59695 2.56717 2.58371 2.58709 2.59121 1.92294 1.92785 2.71384 2.65943 2.07017 2.08126 2.07959 2.07800 2.07663 2.07649 2.08140 1.73688 1.75871 2.03998 2.00743 2.07452 2.08030 2.12133 2.11686 2.12813 2.03798 2.04899 2.10675 2.12745 2.15399 2.03157 2.09763 2.07829 1.98502 2.21987 1.85495 1.92104 1.90894 1.92399 1.92401 1.92950 1.91800 1.91734 1.83984 1.91709 1.93505 1.93524 -1.56191 1.60276 3.08596 1.00269 -1.12041 0.00245 3.14091 1.05361 -1.05755 3.13969 -3.13278 0.00919 -3.13075 0.01445 -0.00061 3.13843 3.12622 -0.01881 0.02915 -3.11282 3.04560 -0.09637 3.13792 -0.00328 -0.02561 3.11638 3.14085 0.00191 0.02134 -3.11760 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000026 0.005129 0.001356 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.624655e-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 6 8 10 10 10 11 11 11 6 10 9 11 7 9 8 9 7 13 14 7 8 12 15 16 17 18 19 20 1.8359 1.9013 1.8161 1.8798 1.3743 1.3584 1.3673 1.369 1.3712 1.0176 1.0202 1.436 1.4072 1.0955 1.1013 1.1005 1.0996 1.0989 1.0988 1.1014 -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 = -0.0001|-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 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 7 8 7 7 13 1 1 7 3 3 5 4 4 6 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 7 8 8 5 6 6 6 12 12 3 4 4 15 16 17 16 17 17 18 19 20 19 20 20 99.4976 100.7671 116.8839 115.0201 118.8621 119.1852 121.5388 121.2811 121.9236 116.7827 117.403 120.6983 121.8987 123.4016 116.4023 120.1959 119.0765 113.7322 127.1907 106.2899 110.0566 109.3642 110.2392 110.2443 110.5553 109.8849 109.846 105.4128 109.8488 110.877 110.8865 -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 = -0.0001|-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|-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 7 7 9 9 8 8 13 13 14 14 1 1 8 8 1 1 7 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 6 6 6 10 10 10 9 9 11 11 11 7 7 9 9 8 8 9 9 7 7 7 7 7 7 7 7 8 8 8 7 8 15 16 17 3 4 18 19 20 5 6 2 4 6 12 2 3 3 6 3 6 3 5 3 5 4 12 4 -89.3809 91.9514 176.7139 57.3492 -64.2856 0.1693 179.8869 60.3613 -60.5968 179.8867 -179.5197 0.5261 -179.443 0.8815 -0.0249 179.8635 179.1738 -1.136 1.7015 -178.3449 174.4332 -5.6132 179.7589 -0.1932 -1.5077 178.5402 179.983 0.0987 1.2584 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:10,11,8,6,7,9,5,4,3,1,2/CRV:3.3,4.3,5.3,6.3,8.2,9.2/rA:20SSN2N2NC3C3C3C3CCHHHHHHHHH/rB:;;;;s1;s3s5s6;s4s6;s2s3s4;s1;s2;s8;s5;s5;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.192075 0.000000 4.035255 2.690879 0.000000 4.001451 2.630486 2.439475 0.000000 3.077978 5.044229 2.355161 4.171778 0.000000 1.730296 4.463445 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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 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0.72577 0.80786 0.93463 0.84916 0.95715 0.21562 0.13181 0.25930 0.51187 0.22248 0.49277 0.18076 0.49028 0.18788 0.50757 0.22986 0.50978 0.22292 0.50938 0.21679 0.50576 0.21840 0.50604 0.21842 0.50672 0.24272 -2.1593 -3.8730 -1.7872 4.7809 -71.2378 -76.5880 -81.9187 -5.7521 3.0264 -0.2247 5.3437 -0.0065 -5.3372 -5.7521 3.0264 -0.2247 11.3439 -71.9137 11.9555 -20.1630 -34.1360 -24.3831 2.4668 -13.3449 2.0748 2.0657 -2706.7097 -552.6575 -226.1768 -75.8131 81.9819 -23.2152 -32.7205 49.2408 -42.7347 -608.7925 -549.4351 -145.3522 -18.4542 15.5843 -12.7910 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:10,11,8,6,7,9,5,4,3,1,2/CRV:3.3,4.3,5.3,6.3,8.2,9.2/rA:20SSN2N2NC3C3C3C3CCHHHHHHHHH/rB:;;;;s1;s3s5s6;s4s6;s2s3s4;s1;s2;s8;s5;s5;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.372237 0.000000 4.137609 2.746206 0.000000 4.133971 2.678392 2.442886 0.000000 3.140086 5.089845 2.345933 4.181094 0.000000 1.835887 4.536635 2.442499 2.443001 2.454272 0.000000 2.858411 4.013285 1.374263 2.810669 1.371211 1.436037 0.000000 2.843077 3.948578 2.772924 1.367287 3.697016 1.407241 2.421518 0.000000 4.557652 1.816148 1.358432 1.368986 3.572421 2.721767 2.328572 2.308007 0.000000 1.901327 6.938760 4.811349 4.831103 3.823897 2.852625 3.654535 3.670086 5.220357 0.000000 7.029124 1.879788 2.903379 4.122930 4.901571 5.269610 4.260616 5.146830 2.847380 7.552031 0.000000 2.992142 4.776069 3.867943 2.098002 4.614518 2.175109 3.428487 1.095472 3.295077 3.761343 6.139986 0.000000 4.155181 5.114813 2.516666 4.735487 1.017556 3.365022 2.064620 4.485486 3.866280 4.738056 4.550450 5.473423 0.000000 2.670415 6.010530 3.271206 4.782169 1.020171 2.649933 2.070083 4.034516 4.391753 3.404754 5.914732 4.789947 1.778246 0.000000 2.450036 8.028335 5.832950 5.874192 4.581846 3.812380 4.607441 4.652590 6.292335 1.101325 8.606214 4.618700 5.474940 3.970442 0.000000 2.502228 6.687318 4.450559 4.930887 3.326578 2.998753 3.366706 3.964127 5.045881 1.100450 7.067538 4.313798 4.109261 3.005312 1.806221 0.000000 2.492106 6.757319 4.996049 4.543677 4.502557 3.053500 4.031405 3.447989 5.132472 1.099598 7.588207 3.343814 5.407884 4.264275 1.805578 1.808268 0.000000 6.827232 2.479187 2.794557 4.327725 4.536635 5.149329 4.046315 5.199570 3.024967 7.111846 1.098889 6.226395 4.123156 5.550372 8.148719 6.501073 7.178060 0.000000 6.845528 2.478602 2.795390 4.327824 4.538428 5.164362 4.053389 5.206695 3.026533 7.588659 1.098813 6.231250 4.105434 5.527140 8.598355 7.130333 7.755997 1.798587 0.000000 8.108180 2.418104 3.996044 4.973224 5.988560 6.329396 5.358722 6.101693 3.795878 8.602021 1.101410 7.045431 5.587696 7.004018 9.665583 8.109266 8.587763 1.811986 1.812026 0.000000 1.9676314 0.4246913 0.3728641 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= 138 138 138 138 138 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= 3894 LenP2D= 12803. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.80D-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= 139 139 139 139 139 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1193.51501144764 -1193.54620220747 -0.031190759832 -1193.70323427460 -0.157032067125 -1193.70511511197 -0.001880837367 -1193.72077832641 -0.015663214439 -1193.72194166869 -0.001163342286 -1193.72205194793 -0.000110279237 -1193.72206215435 -0.000010206420 -1193.72206497799 -0.000002823639 -1193.72214579786 -0.000080819872 -1193.72214588846 -0.000000090598 -1193.72214581441 0.000000074047 -1193.72214606370 -0.000000249287 -1193.72214607141 -0.000000007713 -1193.72214607161 -0.000000000201 -1193.72214607168 -0.000000000066 -1193.72214607170 -0.000000000021 -1193.72214607170 -0.000000000002 -1193.72214607 18 1.190296440717e+03 -4.363759926139e+03 1.206985904679e+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. -8.49522489e-01 -1.52376224e+00 -7.03157159e-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 -0.040385788 -0.009420995 0.036569941 0.019393502 0.032392303 0.004561731 -0.013722198 -0.006349236 -0.000252430 0.007180469 0.005995173 -0.000170849 0.001858837 0.003043862 0.004850090 0.023764787 0.002984437 -0.004979430 0.021826239 -0.004186582 -0.007626810 0.009974884 0.001544404 -0.000486861 -0.023819474 -0.003003642 0.003161058 -0.009932679 0.005132387 -0.025506140 0.004303811 -0.028870545 -0.006936137 -0.000132791 -0.003695255 -0.000348050 0.008920632 -0.002602137 -0.002995814 -0.009882214 0.003494418 0.001803207 -0.002920518 -0.000823873 0.001095857 0.001940077 -0.004093235 -0.003183708 0.001109947 0.004439993 -0.000458545 -0.001352942 0.000933035 -0.001864165 -0.000678108 -0.000143488 0.002402095 0.002553525 0.003228975 0.000364961 0.040385788 0.012030844 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1193.73520448937 -1193.73521505905 -0.000010569685 -1193.73521479638 0.000000262671 -1193.73521524806 -0.000000451683 -1193.73521526119 -0.000000013131 -1193.73521526652 -0.000000005327 -1193.73521526663 -0.000000000113 -1193.73521526671 -0.000000000076 -1193.73521526671 0.000000000000 -1193.73521527 9 1.189751508188e+03 -4.339752015223e+03 1.195332360464e+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 -88.099430 -88.092339 -14.031143 -14.008852 -14.001028 -10.005418 -9.993236 -9.953715 -9.943420 -9.929794 -9.915951 -7.700013 -7.693464 -5.723465 -5.718599 -5.716742 -5.711142 -5.708752 -5.703157 -0.923172 -0.865832 -0.806612 -0.753844 -0.725126 -0.683193 -0.625702 -0.601836 -0.582603 -0.557254 -0.512952 -0.483611 -0.449829 -0.411640 -0.404779 -0.402565 -0.389306 -0.385068 -0.376716 -0.365965 -0.345355 -0.325811 -0.314899 -0.292841 -0.273245 -0.251587 -0.224359 -0.220514 -0.198361 -0.195359 -0.068279 -0.053582 0.001102 0.007483 0.014113 0.040100 0.057075 0.078300 0.094330 0.118426 0.122417 0.134103 0.142583 0.153825 0.168334 0.168999 0.179729 0.198232 0.217464 0.226757 0.234905 0.248033 0.252531 0.256840 0.260056 0.263723 0.288791 0.307749 0.313656 0.338369 0.344489 0.352614 0.373996 0.385915 0.399259 0.410410 0.424578 0.448959 0.469924 0.473999 0.501806 0.518183 0.542176 0.547582 0.568320 0.597220 0.608954 0.612885 0.634706 0.641283 0.671275 0.690642 0.699198 0.726618 0.750408 0.803723 0.821167 0.852518 0.874678 0.899469 0.929984 0.961346 0.981973 0.987542 1.012338 1.057880 1.069044 1.072884 1.079951 1.095530 1.127483 1.201619 1.237313 1.343066 1.426332 1.505883 5.120849 5.129536 5.132704 5.160955 5.181463 5.203205 7.391119 7.478185 22.347488 22.443393 22.532804 22.544525 22.556489 22.674649 31.455628 31.513384 31.551442 191.634194 191.737913 121.096256 121.096071 22.045646 22.045288 22.045862 15.956859 15.956553 15.955087 15.954703 15.956960 15.956336 18.393422 18.392553 17.453751 17.461251 17.452604 17.461291 17.473733 17.472516 1.818273 1.944235 2.089089 1.868466 1.923575 1.743271 1.590760 1.762643 1.971860 1.786281 1.504816 1.736048 1.565940 1.381409 1.264092 1.306910 1.006262 1.176523 1.068652 1.379106 1.502010 1.394347 1.714363 1.884950 1.483812 2.027392 1.871434 1.736285 1.919611 1.826599 1.707383 1.866379 2.002913 2.001688 2.354411 2.529568 1.392680 2.104355 1.194283 1.214993 1.287483 1.049685 1.423847 1.078817 0.944509 1.526714 1.374500 1.528271 1.389316 1.315962 1.326925 1.313730 1.376514 1.531586 1.465489 1.575641 1.954214 1.544469 1.450315 1.850152 1.592295 1.582195 1.995825 2.455132 2.030125 2.032424 2.522971 2.103316 2.463148 2.459002 2.248521 2.869017 2.988691 2.765117 2.171958 2.763623 2.615070 2.601072 2.687391 2.372678 2.541764 2.111650 2.352099 2.330423 2.415834 2.936191 2.723180 2.644362 2.789479 2.781551 2.958681 2.974717 2.933997 2.946140 2.729923 2.775767 2.611808 2.617931 2.778650 2.730743 2.489969 2.648490 2.951431 3.711405 3.812300 4.008082 13.842338 13.882926 13.879327 13.838968 13.887215 13.884903 29.734759 29.791957 57.404074 57.401237 57.392780 57.397852 57.395995 57.390063 80.071480 80.072020 80.070716 495.184098 495.300933 1.189751508188D+03 PT618.300S 2018-01-24T10:24:07.000+01:00 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 0.220531 0.345955 -0.027150 0.026300 -0.600265 -0.298758 0.242059 -0.285203 -0.395922 -0.877318 -0.869825 0.265653 0.326469 0.321843 0.262569 0.267306 0.273824 0.275836 0.275544 0.250554 0.00000 -10.00542 -9.99324 -9.95371 -9.94342 -9.92979 -9.91595 -7.70001 -7.69346 -5.72347 -5.71860 -5.71674 -5.71114 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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 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 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0.74373 0.08098 0.18709 0.20082 1.17444 0.81425 0.77283 0.53499 0.88612 0.86847 0.78683 0.04948 0.24467 0.23911 1.17431 0.81437 0.72378 0.81415 0.93121 0.95118 0.79773 0.22587 0.25563 0.14498 1.17428 0.81433 0.72707 0.81015 0.93131 0.81111 0.94991 0.21453 0.14404 0.25367 0.51391 0.22141 0.48765 0.18357 0.48341 0.18862 0.50637 0.23597 0.50734 0.22699 0.50722 0.21759 0.50592 0.22020 0.50584 0.21906 0.50626 0.25176 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 0.161177 0.275884 -0.013756 0.025975 -0.608030 -0.279353 0.245980 -0.284001 -0.371193 -0.833202 -0.830398 0.264678 0.328781 0.327974 0.257663 0.265667 0.275196 0.273883 0.275098 0.241975 0.00000 -9.55727533e-01 -1.52339700e+00 -7.97064086e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4292 -3.8721 -2.0259 4.9999 -72.5120 -77.0970 -81.5831 -5.9254 3.2530 0.2341 4.5520 -0.0329 -4.5191 -5.9254 3.2530 0.2341 8.9975 -71.8614 7.8723 -18.0748 -33.4942 -26.9939 1.4370 -14.1835 0.0082 1.9699 -2792.5355 -573.0188 -247.7243 -83.4496 100.6425 -35.3583 -28.4868 62.5024 -37.5402 -623.2967 -559.5728 -150.9046 -17.4929 20.6061 -16.6075 0 -1193.7352153 9.288E-9 4.669E-5 3.3843284,-0.0244898,-3.3598386,-4.405368,2.4185113,0.1740373 C01 [X(C6H9N3S2)] -0.9557275 -1.523397 -0.7970641 @ -0.000088191 -0.000015486 -0.000021639 0.000057511 0.000005524 -0.000036670 -0.000056826 -0.000017314 -0.000035458 -0.000087906 0.000064072 -0.000016900 -0.000042364 -0.000038077 0.000034220 -0.000075281 -0.000028087 0.000036882 0.000125219 0.000041250 -0.000036471 0.000183406 0.000031680 -0.000045184 0.000006879 -0.000073179 0.000121486 0.000033865 -0.000004310 0.000045739 -0.000039934 0.000051368 0.000017282 -0.000024876 -0.000008276 0.000009185 0.000027829 -0.000000132 -0.000010066 -0.000015432 0.000015759 -0.000022481 -0.000019150 0.000000939 0.000009461 -0.000002367 -0.000003429 -0.000019546 -0.000002323 0.000018181 -0.000022852 0.000005837 -0.000014268 -0.000006321 0.000003679 -0.000018819 0.000001811 0.000010423 -0.000007395 -0.000002476 178.21429999999992 AuxInfo=1/0/N:10,11,8,6,7,9,5,4,3,1,2/CRV:3.3,4.3,5.3,6.3,8.2,9.2/rA:20SSN2N2NC3C3C3C3CCHHHHHHHHH/rB:;;;;s1;s3s5s6;s4s6;s2s3s4;s1;s2;s8;s5;s5;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000244520 EM64L-G09RevD.01 24-Jan-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:10,11,8,6,7,9,5,4,3,1,2/CRV:3.3,4.3,5.3,6.3,8.2,9.2/rA:20SSN2N2NC3C3C3C3CCHHHHHHHHH/rB:;;;;s1;s3s5s6;s4s6;s2s3s4;s1;s2;s8;s5;s5;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18571.inp" -scrdir="/scratch/" chk=000244520-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 000244520 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| 0.000166 0.000052 0.029057 0.011267 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.523734e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 760.9328937092 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:10,11,8,6,7,9,5,4,3,1,2/CRV:3.3,4.3,5.3,6.3,8.2,9.2/rA:20SSN2N2NC3C3C3C3CCHHHHHHHHH/rB:;;;;s1;s3s5s6;s4s6;s2s3s4;s1;s2;s8;s5;s5;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.372238 0.000000 4.137609 2.746207 0.000000 4.133971 2.678392 2.442885 0.000000 3.140086 5.089846 2.345934 4.181094 0.000000 1.835887 4.536635 2.442499 2.443000 2.454273 0.000000 2.858411 4.013285 1.374264 2.810669 1.371212 1.436036 0.000000 2.843077 3.948579 2.772925 1.367287 3.697017 1.407241 2.421519 0.000000 4.557652 1.816149 1.358432 1.368985 3.572421 2.721766 2.328572 2.308007 0.000000 1.901327 6.938760 4.811348 4.831102 3.823896 2.852625 3.654534 3.670086 5.220356 0.000000 7.029125 1.879788 2.903379 4.122930 4.901571 5.269610 4.260616 5.146830 2.847381 7.552030 0.000000 2.992142 4.776069 3.867943 2.098003 4.614518 2.175109 3.428487 1.095472 3.295076 3.761343 6.139986 0.000000 4.155181 5.114814 2.516666 4.735487 1.017555 3.365022 2.064620 4.485486 3.866280 4.738055 4.550450 5.473424 0.000000 2.670415 6.010530 3.271205 4.782168 1.020170 2.649933 2.070082 4.034516 4.391753 3.404753 5.914731 4.789947 1.778245 0.000000 2.450036 8.028335 5.832949 5.874191 4.581846 3.812380 4.607441 4.652590 6.292334 1.101325 8.606214 4.618700 5.474939 3.970442 0.000000 2.502228 6.687319 4.450560 4.930887 3.326578 2.998754 3.366706 3.964127 5.045882 1.100450 7.067538 4.313798 4.109261 3.005312 1.806220 0.000000 2.492106 6.757320 4.996049 4.543677 4.502557 3.053500 4.031405 3.447989 5.132472 1.099598 7.588207 3.343814 5.407884 4.264275 1.805578 1.808268 0.000000 6.827232 2.479187 2.794558 4.327725 4.536635 5.149329 4.046316 5.199571 3.024968 7.111846 1.098889 6.226396 4.123156 5.550372 8.148719 6.501074 7.178061 0.000000 6.845528 2.478601 2.795390 4.327823 4.538429 5.164361 4.053389 5.206695 3.026533 7.588659 1.098813 6.231250 4.105434 5.527140 8.598355 7.130333 7.755997 1.798587 0.000000 8.108180 2.418103 3.996043 4.973224 5.988560 6.329395 5.358722 6.101693 3.795878 8.602020 1.101409 7.045431 5.587696 7.004017 9.665582 8.109267 8.587763 1.811985 1.812026 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:10,11,8,6,7,9,5,4,3,1,2/CRV:3.3,4.3,5.3,6.3,8.2,9.2/rA:20SSN2N2NC3C3C3C3CCHHHHHHHHH/rB:;;;;s1;s3s5s6;s4s6;s2s3s4;s1;s2;s8;s5;s5;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 1.9676311 0.4246913 0.3728641 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= 3894 LenP2D= 12803. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.80D-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= 139 139 139 139 139 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1193.52787987876 -1193.54840682117 -0.020526942406 -1193.71605228953 -0.167645468365 -1193.71720831520 -0.001156025666 -1193.73389143471 -0.016683119516 -1193.73505376778 -0.001162333070 -1193.73519524638 -0.000141478601 -1193.73520611333 -0.000010866942 -1193.73520933944 -0.000003226118 -1193.73521459276 -0.000005253320 -1193.73521456467 0.000000028091 -1193.73521461193 -0.000000047252 -1193.73521483096 -0.000000219032 -1193.73521484151 -0.000000010557 -1193.73521484185 -0.000000000341 -1193.73521484188 -0.000000000023 -1193.73521484188 -0.000000000006 -1193.73521484 17 1.189751461013e+03 -4.339751769360e+03 1.195332199796e+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=56032384. 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= 4.02D+02 1.36D+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= 1.02D+02 2.37D+00. 60 vectors produced by pass 2 Test12= 7.39D-15 1.59D-09 XBig12= 6.38D-01 1.60D-01. 60 vectors produced by pass 3 Test12= 7.39D-15 1.59D-09 XBig12= 5.17D-04 2.70D-03. 44 vectors produced by pass 4 Test12= 7.39D-15 1.59D-09 XBig12= 9.45D-08 5.81D-05. 11 vectors produced by pass 5 Test12= 7.39D-15 1.59D-09 XBig12= 1.51D-11 4.00D-07. 2 vectors produced by pass 6 Test12= 7.39D-15 1.59D-09 XBig12= 1.70D-15 4.79D-09. InvSVY: IOpt=1 It= 1 EMax= 3.92D-15 Solved reduced A of dimension 297 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.355 -0.959 116.552 -0.139 0.889 69.637 341.056 -23.197 253.965 8.997 2.931 113.570 (Enter /mnt/data/applications/G09/g09/l716.exe) PT603.400S 2018-01-24T10:26:53.000+01:00 -88.09943 -88.09234 -14.03115 -14.00885 -14.00103 -10.00542 -9.99324 -9.95372 -9.94342 -9.92979 -9.91595 -7.70001 -7.69346 -5.72346 -5.71860 -5.71674 -5.71114 -5.70875 -5.70316 -0.92318 -0.86584 -0.80661 -0.75384 -0.72513 -0.68319 -0.62570 -0.60184 -0.58260 -0.55726 -0.51296 -0.48361 -0.44983 -0.41164 -0.40478 -0.40257 -0.38930 -0.38507 -0.37672 -0.36597 -0.34535 -0.32581 -0.31490 -0.29284 -0.27325 -0.25159 -0.22436 -0.22052 -0.19836 -0.19536 -0.06828 -0.05359 0.00110 0.00749 0.01411 0.04010 0.05707 0.07829 0.09433 0.11842 0.12242 0.13411 0.14257 0.15381 0.16834 0.16900 0.17973 0.19821 0.21745 0.22676 0.23491 0.24802 0.25253 0.25683 0.26006 0.26369 0.28877 0.30769 0.31365 0.33836 0.34450 0.35261 0.37398 0.38591 0.39924 0.41041 0.42457 0.44895 0.46991 0.47402 0.50181 0.51819 0.54216 0.54758 0.56831 0.59721 0.60896 0.61288 0.63469 0.64129 0.67128 0.69064 0.69920 0.72666 0.75039 0.80372 0.82115 0.85251 0.87467 0.89947 0.92995 0.96133 0.98198 0.98753 1.01233 1.05787 1.06904 1.07289 1.07995 1.09553 1.12747 1.20162 1.23731 1.34306 1.42627 1.50588 5.12086 5.12954 5.13271 5.16094 5.18146 5.20323 7.39111 7.47818 22.34748 22.44338 22.53281 22.54452 22.55648 22.67464 31.45562 31.51338 31.55144 191.63419 191.73791 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 0.161144 0.275827 -0.013676 0.026057 -0.608022 -0.279305 0.245978 -0.284015 -0.371301 -0.833215 -0.830357 0.264667 0.328781 0.327978 0.257667 0.265659 0.275202 0.273872 0.275090 0.241970 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 0.161144 0.275827 -0.013676 0.026057 0.048736 -0.279305 0.245978 -0.019348 -0.371301 -0.034687 -0.039425 0.00000 -9.51771249e-01 1.63701344e+00 5.32773467e-01 1.94354943e+02 -9.58517954e-01 1.16552288e+02 -1.38542605e-01 8.89416587e-01 6.96369318e+01 -3.8298 -0.0019 -0.0016 0.0016 4.4658 9.1654 46.2105 56.1202 91.9094 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 46.1721 56.1164 91.8994 123.6572 130.9785 148.8589 153.9763 201.9322 229.4074 279.7155 335.6870 359.6167 429.2270 438.2972 515.0730 532.3742 559.4687 584.1447 629.9524 664.1604 669.9900 713.4456 777.7387 897.2465 938.9190 965.4948 976.9693 978.6152 984.8257 998.5268 1051.4973 1170.5259 1266.6795 1284.5547 1325.4353 1338.2829 1350.9511 1423.8131 1435.9448 1443.7582 1452.6928 1459.1467 1506.1147 1523.5724 1602.9124 3013.1620 3022.1988 3137.5412 3142.2773 3143.4295 3145.5383 3152.9627 3511.6684 3676.0237 3.4049 4.4712 3.9483 1.1279 1.1097 3.0208 3.6146 7.0560 5.5913 5.7965 5.8168 6.9212 3.5344 3.8347 5.5695 1.3129 7.8950 1.0689 6.6212 7.3219 11.3558 8.4236 9.2397 4.9873 1.4051 1.1726 2.3625 1.1900 1.3072 1.8345 2.2003 4.7551 3.8520 3.8631 1.7727 1.1321 1.3751 3.8073 1.0528 1.0617 1.0700 1.0586 4.4270 3.3374 1.7188 1.0278 1.0282 1.1047 1.1045 1.0945 1.1038 1.1056 1.0455 1.1038 0.0043 0.0083 0.0196 0.0102 0.0112 0.0394 0.0505 0.1695 0.1734 0.2672 0.3862 0.5274 0.3837 0.4340 0.8706 0.2192 1.4560 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