Gaussian 09 GINC-KIMIK2028 CBGUSER 000206686 EM64L-G09RevD.01 14-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 172.16669999999993 0 1 AuxInfo=1/0/N:12,10,7,11,9,8,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2/rA:20SNN2N2NC3C3C3C3C3C3CHHHHHHHH/rB:;;s2;;s1s2s3;s2;s5s7;s3;s4s8;s1s9;s9;s7;s10;s11;s12;s12;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21882.inp" -scrdir="/scratch/" chk=000206686.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 000206686 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 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 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 R21 1 1 2 2 2 3 3 4 5 5 5 7 7 8 9 9 10 11 12 12 12 6 11 4 6 7 6 9 10 8 19 20 8 13 10 11 12 14 15 16 17 18 1.7905 1.7328 1.3658 1.4042 1.4216 1.3191 1.4211 1.3498 1.4069 1.0136 1.0133 1.3942 1.0714 1.4542 1.3694 1.4809 1.0778 1.0757 1.1036 1.1041 1.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 6 4 4 6 6 2 8 8 19 1 1 2 2 2 8 5 5 7 3 3 11 4 4 8 1 1 9 9 9 9 16 16 17 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 11 6 7 7 9 10 19 20 20 2 3 3 8 13 13 7 10 10 11 12 12 8 14 14 9 15 15 16 17 18 17 18 18 89.5399 123.1927 111.5998 125.193 111.2348 106.5955 114.0095 114.2278 110.7195 118.2654 113.2692 128.4621 105.6056 123.765 130.6275 128.082 125.6509 105.9858 115.1845 117.4468 127.3671 110.2098 122.8224 126.9602 110.761 121.4173 127.8218 111.0506 110.9163 112.6238 106.0082 108.0129 107.9419 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 11 11 6 6 6 7 4 4 7 7 4 4 6 6 9 9 6 6 2 2 19 19 20 20 2 2 13 13 5 5 7 7 3 3 12 12 3 3 3 11 11 11 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 6 6 11 11 4 4 6 6 6 6 7 7 7 7 6 6 9 9 10 10 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 2 3 9 15 10 10 1 3 1 3 8 13 8 13 1 2 11 12 8 14 7 10 7 10 5 10 5 10 4 14 4 14 1 15 1 15 16 17 18 16 17 18 -179.8977 -0.4984 0.8913 -179.1033 179.2965 0.6173 154.9247 -24.3705 -26.578 154.1267 -0.542 179.9135 -179.1895 1.266 -0.0307 179.2936 0.7544 -179.6663 -0.4459 178.6165 -156.4458 30.5156 -27.7524 159.209 -173.8751 0.2448 5.6259 179.7458 174.4239 -4.59 0.1192 -178.8948 -1.1257 178.8685 179.3441 -0.6618 -59.1992 58.4099 179.5113 120.3217 -122.0691 -0.9678 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 106 120 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= 21596 LenC2= 3914 LenP2D= 13292. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.44D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00376 0.00732 0.01090 0.01516 0.01606 0.01617 0.01659 0.01719 0.01899 0.02135 0.02541 0.03929 0.04273 0.04818 0.07359 0.07547 0.14178 0.15940 0.15994 0.16005 0.16020 0.16027 0.16068 0.16960 0.21018 0.23096 0.24418 0.24913 0.25007 0.25381 0.25933 0.27708 0.30286 0.31903 0.33260 0.33321 0.33998 0.34775 0.36153 0.36493 0.36697 0.37267 0.40024 0.42372 0.43726 0.44836 0.45118 0.45398 0.46802 0.50565 0.52628 0.59478 0.61214 RFO step: Lambda=-3.66605249D-08. 1 2 3 0.00090492 0.00000112 0.00000000 0.00000107 0.00000028 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 3.50792 3.40496 2.64910 2.64235 2.65925 2.48589 2.66224 2.56773 2.62843 1.91628 1.91659 2.64960 2.05349 2.73110 2.61877 2.84461 2.05909 2.05512 2.08754 2.08777 2.08309 1.50199 2.10520 1.95917 2.21870 1.95748 1.80981 2.10064 2.11673 2.06577 2.07233 2.00190 2.20891 1.85795 2.13221 2.29241 2.24736 2.20623 1.82959 2.01163 2.07113 2.20038 1.96826 2.07832 2.23659 1.95157 2.08684 2.24476 1.92709 1.92535 1.94378 1.87114 1.89804 1.89660 -3.14030 -0.00861 0.01650 -3.11955 -3.12866 -0.00231 2.82429 -0.30611 -0.29961 2.85318 0.00189 3.10947 3.12704 -0.04858 -0.00160 3.12919 0.01531 -3.13612 0.00187 3.13809 -3.11500 0.02176 0.01698 -3.12945 3.13691 -0.00066 0.03368 -3.10389 -3.13849 0.00908 -0.00080 -3.13641 -0.02194 3.11347 3.13033 -0.01744 -1.01198 1.05308 -3.12254 2.11860 -2.09952 0.00804 0.00002 0.00002 -0.00007 0.00003 0.00001 0.00000 0.00001 0.00003 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00003 -0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00003 -0.00004 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00031 -0.00026 -0.00006 0.00002 0.00001 -0.00003 0.00009 -0.00003 0.00006 0.00005 0.00005 0.00000 0.00004 0.00001 0.00009 0.00000 0.00003 0.00005 0.00001 0.00000 0.00002 -0.00003 -0.00001 0.00004 -0.00003 0.00005 -0.00003 -0.00003 0.00002 0.00000 0.00006 -0.00006 0.00000 -0.00002 -0.00005 0.00006 0.00005 -0.00002 -0.00003 -0.00012 0.00000 0.00012 0.00004 0.00004 -0.00008 0.00016 0.00028 -0.00044 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00010 0.00011 -0.00009 -0.00006 -0.00014 -0.00006 0.00024 0.00022 0.00015 0.00013 -0.00003 -0.00006 0.00005 0.00002 -0.00011 -0.00009 0.00003 -0.00002 0.00014 0.00000 0.00244 0.00257 0.00073 0.00086 0.00022 0.00011 0.00025 0.00014 -0.00026 -0.00012 -0.00016 -0.00001 0.00005 0.00003 0.00011 0.00008 -0.00052 -0.00051 -0.00050 -0.00058 -0.00057 -0.00056 -0.00002 0.00007 -0.00006 0.00002 0.00001 -0.00002 -0.00004 0.00004 -0.00004 -0.00002 -0.00002 0.00002 -0.00001 -0.00003 -0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00005 0.00003 -0.00002 -0.00001 -0.00007 0.00006 -0.00001 -0.00001 0.00001 -0.00003 0.00008 -0.00005 -0.00001 -0.00004 0.00006 -0.00001 -0.00003 0.00003 0.00005 -0.00002 -0.00002 -0.00006 -0.00001 0.00008 -0.00001 0.00003 -0.00002 0.00000 -0.00003 -0.00004 0.00003 0.00001 0.00003 0.00005 0.00003 -0.00016 -0.00007 0.00010 0.00026 0.00122 0.00125 0.00103 0.00105 -0.00016 0.00007 0.00002 0.00025 0.00010 0.00008 -0.00023 -0.00011 -0.00027 -0.00020 0.00079 0.00104 -0.00013 0.00012 0.00020 -0.00001 -0.00006 -0.00027 -0.00002 -0.00009 0.00019 0.00011 0.00025 0.00016 0.00013 0.00003 -0.00043 -0.00041 -0.00042 -0.00031 -0.00029 -0.00029 0.00029 -0.00019 -0.00012 0.00004 0.00002 -0.00005 0.00006 0.00001 0.00002 0.00003 0.00003 0.00002 0.00003 -0.00002 0.00007 0.00001 0.00003 0.00004 0.00001 -0.00001 0.00001 -0.00008 0.00002 0.00002 -0.00003 -0.00001 0.00003 -0.00005 0.00001 0.00001 0.00003 0.00002 -0.00005 -0.00003 -0.00009 0.00012 0.00004 -0.00005 0.00001 -0.00007 -0.00002 0.00009 -0.00003 0.00002 0.00000 0.00015 0.00031 -0.00046 -0.00001 -0.00003 -0.00004 0.00005 -0.00001 0.00004 0.00015 0.00015 -0.00024 -0.00013 -0.00004 0.00020 0.00147 0.00147 0.00118 0.00119 -0.00019 0.00001 0.00007 0.00027 -0.00001 -0.00001 -0.00020 -0.00013 -0.00014 -0.00020 0.00323 0.00361 0.00060 0.00098 0.00041 0.00010 0.00019 -0.00012 -0.00028 -0.00021 0.00003 0.00010 0.00031 0.00019 0.00024 0.00012 -0.00096 -0.00092 -0.00092 -0.00089 -0.00085 -0.00085 3.50821 3.40477 2.64897 2.64239 2.65926 2.48584 2.66230 2.56774 2.62845 1.91632 1.91662 2.64962 2.05352 2.73108 2.61884 2.84463 2.05911 2.05516 2.08756 2.08776 2.08310 1.50191 2.10522 1.95919 2.21866 1.95746 1.80984 2.10060 2.11674 2.06578 2.07236 2.00191 2.20886 1.85792 2.13212 2.29253 2.24741 2.20618 1.82959 2.01156 2.07111 2.20047 1.96823 2.07834 2.23660 1.95172 2.08715 2.24430 1.92708 1.92531 1.94375 1.87119 1.89803 1.89664 -3.14015 -0.00846 0.01625 -3.11968 -3.12870 -0.00211 2.82575 -0.30464 -0.29843 2.85436 0.00170 3.10948 3.12711 -0.04831 -0.00161 3.12918 0.01512 -3.13625 0.00173 3.13789 -3.11177 0.02537 0.01758 -3.12846 3.13733 -0.00056 0.03387 -3.10401 -3.13877 0.00887 -0.00077 -3.13632 -0.02163 3.11366 3.13057 -0.01732 -1.01294 1.05216 -3.12346 2.11771 -2.10037 0.00719 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000013 0.004544 0.000905 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.753022e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 2 2 3 3 4 5 5 5 7 7 8 9 9 10 11 12 12 12 6 11 4 6 7 6 9 10 8 19 20 8 13 10 11 12 14 15 16 17 18 1.8563 1.8018 1.4018 1.3983 1.4072 1.3155 1.4088 1.3588 1.3909 1.0141 1.0142 1.4021 1.0867 1.4452 1.3858 1.5053 1.0896 1.0875 1.1047 1.1048 1.1023 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 6 4 4 6 6 2 8 8 19 1 1 2 2 2 8 5 5 7 3 3 11 4 4 8 1 1 9 9 9 9 16 16 17 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 11 6 7 7 9 10 19 20 20 2 3 3 8 13 13 7 10 10 11 12 12 8 14 14 9 15 15 16 17 18 17 18 18 86.0576 120.6191 112.2522 127.1221 112.1551 103.6946 120.358 121.2797 118.36 118.7359 114.7002 126.5611 106.4525 122.1665 131.3452 128.7643 126.4077 104.8275 115.2577 118.6671 126.0725 112.773 119.0788 128.1473 111.8167 119.5671 128.6153 110.4139 110.3143 111.3706 107.2086 108.7498 108.6673 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 11 11 6 6 6 7 4 4 7 7 4 4 6 6 9 9 6 6 2 2 19 19 20 20 2 2 13 13 5 5 7 7 3 3 12 12 3 3 3 11 11 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 11 11 4 4 6 6 6 6 7 7 7 7 6 6 9 9 10 10 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 2 3 9 15 10 10 1 3 1 3 8 13 8 13 1 2 11 12 8 14 7 10 7 10 5 10 5 10 4 14 4 14 1 15 1 15 16 17 18 16 17 -179.9261 -0.4932 0.9452 -178.7368 -179.2592 -0.1326 161.8198 -17.5388 -17.1664 163.475 0.1086 178.1594 179.1659 -2.7832 -0.0916 179.2893 0.8774 -179.6864 0.1072 179.7991 -178.4764 1.2466 0.973 -179.304 179.7318 -0.0376 1.9297 -177.8397 -179.8223 0.5201 -0.0457 -179.7033 -1.2571 178.3889 179.3549 -0.9991 -57.9822 60.3373 -178.9083 121.387 -120.2935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.16669999999993 AuxInfo=1/0/N:12,10,7,11,9,8,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2/rA:20SNN2N2NC3C3C3C3C3C3CHHHHHHHH/rB:;;s2;;s1s2s3;s2;s5s7;s3;s4s8;s1s9;s9;s7;s10;s11;s12;s12;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.749402 0.000000 2.610002 2.452788 0.000000 4.007228 1.365820 3.009632 0.000000 5.606659 3.620631 6.054692 3.647538 0.000000 1.790524 1.404238 1.319095 2.436662 4.940339 0.000000 3.161280 1.421636 3.720508 2.305662 2.518449 2.508788 0.000000 4.501626 2.243020 4.670155 2.300662 1.406876 3.604540 1.394172 0.000000 2.561260 3.633941 1.421113 4.374681 7.194209 2.262186 4.732066 5.854966 0.000000 4.866141 2.177302 4.289560 1.349832 2.545379 3.527789 2.274903 1.454220 5.630916 0.000000 1.732791 3.844416 2.356069 4.880913 7.138871 2.481676 4.630102 5.915134 1.369400 5.995609 0.000000 4.016536 4.913898 2.480457 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 0.74104 1.22735 0.97745 1.00762 1.09541 0.81098 1.79305 1.79818 1.80588 0.21070 0.20991 0.20943 0.64275 0.70899 0.79838 0.32688 0.50643 0.82092 1.15921 0.83100 0.83889 0.67586 0.98103 0.95286 1.14006 0.05651 0.07213 0.37862 1.15977 0.83031 0.88770 0.75658 0.90850 1.11607 0.89447 -0.08878 0.25136 0.27017 1.15999 0.83010 0.90874 0.80550 0.98683 0.95250 0.90432 0.05865 0.12130 0.27346 1.15921 0.83115 0.83293 0.77344 0.94600 0.98352 1.18385 0.18239 0.17046 0.52169 1.17433 0.81426 0.77125 0.43525 0.86561 0.85609 0.86504 -0.01569 0.21947 0.23654 1.17422 0.81438 0.74690 0.45854 0.83135 0.90625 0.90271 0.01484 0.15462 0.27267 1.17437 0.81422 0.76411 0.34345 0.85810 0.90315 0.82575 -0.04104 -0.04170 0.22011 1.17444 0.81415 0.77414 0.26605 0.86256 0.88936 0.81183 -0.16671 -0.01084 0.19522 1.17432 0.81427 0.76415 0.49619 0.86593 0.91938 0.83731 0.12815 0.14447 0.25039 1.17429 0.81413 0.75079 0.65141 0.86984 0.93027 0.86688 0.19045 0.14600 0.30202 1.17416 0.81432 0.72582 0.71222 0.89260 0.92095 0.93680 0.16162 0.20583 0.22603 0.51538 0.20199 0.51545 0.21675 0.51020 0.19763 0.50650 0.24796 0.50575 0.24641 0.51184 0.26650 0.50440 0.20312 0.50491 0.20520 1.1771 -2.8340 1.6212 3.4707 -49.9691 -77.3689 -80.9670 1.5737 7.3037 -1.7306 19.4659 -7.9339 -11.5320 1.5737 7.3037 -1.7306 63.6079 20.5919 33.4860 17.6887 14.0229 41.5807 7.3607 13.4326 12.6134 -11.6542 -2437.4599 -623.8926 -136.0151 19.9578 147.7372 -30.5275 -34.3292 -13.2749 -29.6719 -524.2676 -560.7859 -131.0824 -41.0762 13.5532 -18.4657 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.16669999999993 AuxInfo=1/0/N:12,10,7,11,9,8,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2/rA:20SNN2N2NC3C3C3C3C3C3CHHHHHHHH/rB:;;s2;;s1s2s3;s2;s5s7;s3;s4s8;s1s9;s9;s7;s10;s11;s12;s12;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.810134 0.000000 2.686481 2.424254 0.000000 4.106626 1.401841 2.920102 0.000000 5.672234 3.614136 6.025967 3.667346 0.000000 1.856309 1.398270 1.315475 2.432496 4.940622 0.000000 3.205941 1.407214 3.719742 2.332266 2.518455 2.512059 0.000000 4.570729 2.250283 4.653319 2.335653 1.390903 3.614180 1.402106 0.000000 2.650083 3.615956 1.408797 4.297437 7.196258 2.261184 4.754845 5.859044 0.000000 4.932259 2.171028 4.213689 1.358785 2.531702 3.507178 2.256490 1.445236 5.565843 0.000000 1.801827 3.863264 2.360338 4.881213 7.203136 2.496505 4.687164 5.970966 1.385795 5.997811 0.000000 4.123438 4.917842 2.507051 5.339403 8.522641 3.653537 6.151123 7.156735 1.505305 6.673439 2.577388 0.000000 2.865975 2.188441 4.123508 3.353864 3.003032 2.836749 1.086659 2.271499 4.905726 3.330834 4.539433 6.373819 0.000000 5.985300 3.207065 5.022619 2.114880 2.955514 4.479298 3.321196 2.285039 6.409814 1.089623 6.960734 7.393667 4.378715 0.000000 2.522521 4.908981 3.408144 5.962320 8.136951 3.565769 5.628373 6.954533 2.232540 7.057499 1.087522 2.973622 5.347384 8.033086 0.000000 4.703231 5.153091 2.798116 5.461722 8.671642 4.009382 6.390164 7.317686 2.155525 6.770717 3.295452 1.104681 6.662977 7.432725 3.734052 0.000000 4.692220 5.158621 2.812723 5.352837 8.746748 4.014723 6.479741 7.359905 2.154357 6.710234 3.288613 1.104800 6.832375 7.323575 3.730559 1.778496 0.000000 4.482982 5.770455 3.433659 6.326723 9.358174 4.426857 6.914315 8.016337 2.165727 7.642160 2.724578 1.102321 7.001681 8.410081 2.690480 1.793953 1.793124 0.000000 6.590960 4.327572 6.696448 4.081835 1.014054 5.705616 3.407199 2.094900 7.941226 2.776274 8.057209 9.202604 3.995574 2.810446 9.024061 9.307809 9.354265 10.091188 0.000000 5.735576 4.108820 6.499492 4.438268 1.014218 5.316535 2.804594 2.104316 7.555086 3.438421 7.384691 8.949813 2.913913 3.957664 8.239500 9.133758 9.258047 9.709186 1.741842 0.000000 2.1765672 0.4450369 0.3729395 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= 140 140 140 140 140 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 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 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= 21596 LenC2= 3909 LenP2D= 13256. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.06D-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= 140 140 140 140 140 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -887.572976883171 -887.347426752556 0.225550130615 -887.738854842784 -0.391428090228 -887.785389359772 -0.046534516988 -887.827943516300 -0.042554156528 -887.833893428333 -0.005949912033 -887.834862107846 -0.000968679514 -887.834890712839 -0.000028604993 -887.834897125519 -0.000006412680 -887.834931565516 -0.000034439997 -887.834930311330 0.000001254187 -887.834931917005 -0.000001605675 -887.834931900683 0.000000016322 -887.834931924376 -0.000000023693 -887.834931925540 -0.000000001164 -887.834931925629 -0.000000000089 -887.834931925629 0.000000000000 -887.834931925629 0.000000000000 -887.834931926 18 8.849715360552e+02 -3.573834270149e+03 1.057364258330e+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. 4.63115428e-01 -1.11499344e+00 6.37832740e-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 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.025539465 -0.038464609 -0.011257404 0.003639828 -0.020583261 0.008248871 -0.002766714 0.003377091 0.000969932 -0.006844638 0.029433193 -0.006009761 -0.005430355 0.002957494 0.008976177 -0.001441926 0.012475630 0.001285343 -0.001360529 0.013909142 -0.003950408 0.004579694 0.005475384 -0.007729700 0.011677793 0.018619636 0.003299409 -0.003389852 -0.025447752 0.005201783 -0.013814297 0.002955378 0.001716521 -0.010982463 0.010118266 0.002581926 -0.004358926 -0.009967368 0.002211893 0.001234720 0.008390950 -0.001703739 -0.005201965 -0.005476847 -0.000655861 0.000694255 -0.000190069 0.001391581 0.000685051 0.000089494 -0.001143897 -0.002201308 -0.003024592 -0.000598230 0.007950230 0.006421578 -0.002538529 0.001791938 -0.011068737 -0.000295906 0.038464609 0.010372787 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -887.844861792997 -887.844881914838 -0.000020121841 -887.844881535806 0.000000379031 -887.844882127647 -0.000000591840 -887.844882186697 -0.000000059050 -887.844882195017 -0.000000008319 -887.844882195173 -0.000000000157 -887.844882195222 -0.000000000048 -887.844882195223 -0.000000000001 -887.844882195208 0.000000000015 -887.844882195 10 8.845807327464e+02 -3.561315408160e+03 1.051495500895e+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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.123788 -14.088690 -14.026123 -14.015124 -14.003935 -10.000631 -9.956203 -9.947312 -9.933318 -9.929712 -9.925100 -9.894881 -7.725042 -5.746875 -5.742766 -5.736279 -0.972612 -0.891737 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 0.74108 1.22730 0.97823 1.00733 1.09603 0.83107 1.79190 1.79642 1.80654 0.21123 0.21062 0.20970 0.62266 0.67996 0.80114 0.36594 0.51833 0.85952 1.15924 0.83098 0.83954 0.68602 0.98407 0.94383 1.13864 0.05036 0.06756 0.38684 1.15974 0.83033 0.88683 0.74556 0.91732 1.11265 0.90056 -0.08603 0.24116 0.27594 1.16013 0.82994 0.91927 0.82773 0.98436 0.91119 0.90555 0.07318 0.11141 0.28365 1.15897 0.83150 0.80796 0.73056 0.94410 0.97992 1.24370 0.18698 0.20313 0.56819 1.17441 0.81423 0.76989 0.45716 0.86181 0.84026 0.85111 -0.01899 0.21524 0.23551 1.17421 0.81441 0.74457 0.46339 0.82643 0.90405 0.90895 0.02180 0.14451 0.27721 1.17435 0.81425 0.76281 0.31999 0.85531 0.90792 0.82599 -0.03725 -0.10042 0.20541 1.17446 0.81418 0.77350 0.28114 0.85765 0.88788 0.80509 -0.16159 -0.02535 0.20181 1.17432 0.81424 0.76380 0.50431 0.86183 0.92287 0.83345 0.12427 0.14400 0.25770 1.17440 0.81413 0.74811 0.67319 0.84369 0.90832 0.85697 0.20601 0.13049 0.31672 1.17419 0.81432 0.72578 0.71816 0.88504 0.91373 0.93656 0.16247 0.20093 0.22656 0.50925 0.22065 0.51138 0.22961 0.50653 0.21776 0.50611 0.25014 0.50583 0.24933 0.50997 0.27000 0.49491 0.19427 0.49486 0.19394 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 C C C C C C C H H H H H H H H 0.244994 -0.087081 0.015923 -0.006416 -0.655025 -0.200627 -0.279523 0.271634 0.391237 -0.400811 -0.672038 -0.757728 0.270101 0.259013 0.275717 0.243746 0.244837 0.220034 0.310817 0.311196 0.00000 8.86102029e-01 -1.11599664e+00 1.26141877e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2522 -2.8366 0.3206 3.6362 -45.0072 -76.3743 -82.2070 -1.0759 1.2130 -0.6354 22.8556 -8.5114 -14.3441 -1.0759 1.2130 -0.6354 100.6778 27.1012 19.6565 24.3372 6.7574 9.3156 5.1229 17.2066 6.7692 -4.9210 -2251.2682 -668.8130 -117.5217 -42.5406 1.2088 -46.8546 -29.9654 -32.7020 -27.7165 -510.3545 -579.1081 -138.3729 -15.4363 1.5002 -20.4663 0 -887.8448822 3.103E-9 2.509E-5 16.9925734,-6.3280509,-10.6645225,-0.7999111,0.9018353,-0.4724053 C01 [X(C7H8N4S1)] 0.886102 -1.1159966 0.1261419 @ 0.000018192 -0.000025031 0.000012232 0.000050006 0.000100767 -0.000023666 0.000025784 0.000028789 -0.000000486 -0.000057314 -0.000062415 0.000013321 -0.000000350 -0.000001945 -0.000012092 -0.000040072 -0.000029425 -0.000006822 0.000010852 -0.000016441 0.000027384 -0.000003674 0.000030705 -0.000005922 -0.000013428 -0.000006776 0.000005621 0.000050128 -0.000025465 -0.000004472 0.000028560 -0.000033563 -0.000015374 -0.000024075 0.000028950 0.000005302 -0.000021774 -0.000004467 -0.000000840 -0.000003828 0.000011381 -0.000005199 -0.000028142 0.000019275 0.000003603 0.000000976 -0.000008661 0.000002995 0.000006682 -0.000007052 -0.000000192 0.000000811 -0.000007802 -0.000003469 -0.000000587 0.000010641 0.000019800 0.000001249 -0.000001465 -0.000011724 172.16669999999993 AuxInfo=1/0/N:12,10,7,11,9,8,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2/rA:20SNN2N2NC3C3C3C3C3C3CHHHHHHHH/rB:;;s2;;s1s2s3;s2;s5s7;s3;s4s8;s1s9;s9;s7;s10;s11;s12;s12;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000206686 EM64L-G09RevD.01 14-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C7H8N4S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.16669999999993 0 1 AuxInfo=1/0/N:12,10,7,11,9,8,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2/rA:20SNN2N2NC3C3C3C3C3C3CHHHHHHHH/rB:;;s2;;s1s2s3;s2;s5s7;s3;s4s8;s1s9;s9;s7;s10;s11;s12;s12;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22634.inp" -scrdir="/scratch/" chk=000206686-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 000206686 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 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 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| 0.000076 0.000024 0.078173 0.025943 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.408111e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 737.3942916694 144 332 144 47 47 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 0 172.16669999999993 AuxInfo=1/0/N:12,10,7,11,9,8,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2/rA:20SNN2N2NC3C3C3C3C3C3CHHHHHHHH/rB:;;s2;;s1s2s3;s2;s5s7;s3;s4s8;s1s9;s9;s7;s10;s11;s12;s12;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.810134 0.000000 2.686481 2.424255 0.000000 4.106625 1.401841 2.920102 0.000000 5.672235 3.614136 6.025968 3.667346 0.000000 1.856309 1.398270 1.315475 2.432496 4.940622 0.000000 3.205941 1.407213 3.719743 2.332266 2.518456 2.512059 0.000000 4.570730 2.250283 4.653320 2.335654 1.390903 3.614181 1.402107 0.000000 2.650083 3.615956 1.408797 4.297436 7.196258 2.261184 4.754845 5.859045 0.000000 4.932259 2.171028 4.213689 1.358784 2.531702 3.507178 2.256491 1.445237 5.565843 0.000000 1.801827 3.863264 2.360338 4.881212 7.203137 2.496505 4.687163 5.970966 1.385795 5.997811 0.000000 4.123438 4.917842 2.507051 5.339403 8.522641 3.653536 6.151122 7.156736 1.505305 6.673438 2.577388 0.000000 2.865976 2.188440 4.123508 3.353864 3.003033 2.836749 1.086659 2.271499 4.905726 3.330834 4.539433 6.373819 0.000000 5.985300 3.207065 5.022619 2.114880 2.955514 4.479298 3.321196 2.285039 6.409814 1.089623 6.960733 7.393666 4.378715 0.000000 2.522521 4.908981 3.408144 5.962319 8.136952 3.565769 5.628372 6.954534 2.232539 7.057499 1.087522 2.973622 5.347384 8.033085 0.000000 4.703232 5.153092 2.798117 5.461723 8.671643 4.009382 6.390164 7.317687 2.155526 6.770718 3.295452 1.104682 6.662978 7.432725 3.734053 0.000000 4.692219 5.158621 2.812723 5.352836 8.746748 4.014722 6.479740 7.359905 2.154357 6.710233 3.288613 1.104801 6.832375 7.323574 3.730559 1.778497 0.000000 4.482981 5.770455 3.433659 6.326723 9.358174 4.426857 6.914315 8.016337 2.165726 7.642160 2.724578 1.102321 7.001681 8.410081 2.690480 1.793953 1.793125 0.000000 6.590961 4.327572 6.696448 4.081835 1.014053 5.705616 3.407199 2.094899 7.941225 2.776274 8.057209 9.202603 3.995573 2.810446 9.024061 9.307809 9.354265 10.091187 0.000000 5.735577 4.108820 6.499492 4.438268 1.014218 5.316535 2.804594 2.104315 7.555086 3.438421 7.384691 8.949813 2.913912 3.957664 8.239499 9.133759 9.258047 9.709186 1.741842 0.000000 C7H8N4S 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 0 172.16669999999993 AuxInfo=1/0/N:12,10,7,11,9,8,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2/rA:20SNN2N2NC3C3C3C3C3C3CHHHHHHHH/rB:;;s2;;s1s2s3;s2;s5s7;s3;s4s8;s1s9;s9;s7;s10;s11;s12;s12;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;; 2.1765674 0.4450369 0.3729395 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= 21596 LenC2= 3909 LenP2D= 13256. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.06D-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= 140 140 140 140 140 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -887.589824475889 -887.291591922598 0.298232553291 -887.745434063448 -0.453842140850 -887.809386270698 -0.063952207250 -887.832656554531 -0.023270283834 -887.843506391564 -0.010849837033 -887.844789657944 -0.001283266380 -887.844818983873 -0.000029325929 -887.844827390187 -0.000008406314 -887.844829207984 -0.000001817798 -887.844879341059 -0.000050133075 -887.844879079407 0.000000261652 -887.844879471733 -0.000000392326 -887.844879533900 -0.000000062167 -887.844879555768 -0.000000021868 -887.844879556979 -0.000000001211 -887.844879557063 -0.000000000085 -887.844879557067 -0.000000000004 -887.844879557068 -0.000000000001 -887.844879557 19 8.845807333612e+02 -3.561315413465e+03 1.051495508877e+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=56032370. 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= 7.24D-15 1.59D-09 XBig12= 5.97D+02 1.87D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.24D-15 1.59D-09 XBig12= 1.57D+02 2.18D+00. 60 vectors produced by pass 2 Test12= 7.24D-15 1.59D-09 XBig12= 1.22D+00 1.46D-01. 60 vectors produced by pass 3 Test12= 7.24D-15 1.59D-09 XBig12= 1.65D-03 4.52D-03. 47 vectors produced by pass 4 Test12= 7.24D-15 1.59D-09 XBig12= 3.15D-07 6.10D-05. 11 vectors produced by pass 5 Test12= 7.24D-15 1.59D-09 XBig12= 2.77D-11 5.89D-07. 2 vectors produced by pass 6 Test12= 7.24D-15 1.59D-09 XBig12= 2.08D-15 5.96D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 300 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.289 7.084 121.897 0.780 1.421 53.491 395.544 30.530 295.267 3.426 2.403 82.003 (Enter /mnt/data/applications/G09/g09/l716.exe) PT611.500S 2017-11-14T13:43:35.000+01:00 -88.12379 -14.08869 -14.02612 -14.01512 -14.00394 -10.00063 -9.95621 -9.94731 -9.93332 -9.92971 -9.92510 -9.89488 -7.72504 -5.74687 -5.74277 -5.73628 -0.97261 -0.89174 -0.84038 -0.78156 -0.73471 -0.71071 -0.68948 -0.61926 -0.58256 -0.55700 -0.52642 -0.51131 -0.47344 -0.46583 -0.44021 -0.41967 -0.41545 -0.39640 -0.38078 -0.37168 -0.36101 -0.34743 -0.34024 -0.32061 -0.29897 -0.25441 -0.24281 -0.24227 -0.22442 -0.20476 -0.17090 -0.07200 -0.02694 -0.01324 0.02031 0.03451 0.04083 0.04404 0.08936 0.10983 0.11677 0.11887 0.12998 0.14336 0.15147 0.16456 0.17715 0.17821 0.18395 0.21057 0.22715 0.23906 0.24914 0.25743 0.26292 0.27292 0.28647 0.30528 0.30991 0.31095 0.32863 0.33422 0.35652 0.37350 0.38287 0.39048 0.39593 0.40403 0.40943 0.42354 0.44140 0.44546 0.46762 0.48450 0.48985 0.49463 0.50352 0.54406 0.55478 0.55562 0.58768 0.60886 0.62244 0.63559 0.64568 0.65579 0.66593 0.69558 0.75762 0.77739 0.80825 0.83369 0.84614 0.87948 0.90279 0.92612 0.92986 0.94511 0.97235 0.98978 1.06556 1.07847 1.09236 1.12668 1.19169 1.21671 1.23218 1.27409 1.37559 1.40472 1.43732 1.44879 5.08658 5.11684 5.23060 7.38108 22.33103 22.39274 22.43929 22.56800 22.61019 22.66426 22.66965 31.44295 31.47754 31.49021 31.53207 191.63208 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 C C C C C C C H H H H H H H H 0.244939 -0.087142 0.015923 -0.006394 -0.655016 -0.200562 -0.279538 0.271633 0.391256 -0.400820 -0.672048 -0.757693 0.270121 0.259007 0.275727 0.243739 0.244829 0.220025 0.310817 0.311196 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S N N N N C C C C C C C 0.244939 -0.087142 0.015923 -0.006394 -0.033003 -0.200562 -0.009416 0.271633 0.391256 -0.141813 -0.396321 -0.049100 0.00000 -8.64660863e-01 1.12113780e+00 2.04542064e-01 2.11289375e+02 7.08411415e+00 1.21897490e+02 7.79599504e-01 1.42106751e+00 5.34910653e+01 -6.9147 -2.9617 -0.0028 -0.0019 -0.0017 5.1304 20.4424 80.8296 108.6055 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 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