Gaussian 09 GINC-KIMIK2021 CBGUSER 000213279 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 186.17009999999993 0 1 AuxInfo=1/0/N:9,13,7,11,6,12,8,10,3,4,5,2,1/CRV:6.3,7.3,8.3,10.2,11.2,12.1/rA:26SO1NN2N2CCC3CC3CC3CHHHHHHHHHHHHH/rB:;;;s4;;s6;s1s4s6;s7;s1s3s5;;s2s3s11;s11;s6;s6;s7;s7;s9;s9;s9;s11;s11;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3177.inp" -scrdir="/scratch/" chk=000213279.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 000213279 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 32 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 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 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 R22 R23 R24 R25 R26 1 1 2 3 3 3 4 4 5 6 6 6 6 7 7 7 9 9 9 11 11 11 11 13 13 13 8 10 12 10 12 23 5 8 10 7 8 14 15 9 16 17 18 19 20 12 13 21 22 24 25 26 1.7822 1.7842 1.228 1.3972 1.4146 1.0197 1.3542 1.3264 1.3341 1.5388 1.4793 1.1162 1.1115 1.5255 1.108 1.1092 1.0966 1.0966 1.096 1.506 1.5232 1.1107 1.116 1.0996 1.0987 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 8 10 10 12 5 4 7 7 7 8 8 14 6 6 6 9 9 16 1 1 4 7 7 7 18 18 19 1 1 3 12 12 12 13 13 21 2 2 3 11 11 11 24 24 25 1 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 10 12 23 23 8 10 8 14 15 14 15 15 9 16 17 16 17 17 4 6 6 18 19 20 19 20 20 3 5 5 13 21 22 21 22 22 3 11 11 24 25 26 25 26 26 86.0641 116.954 119.04 123.977 115.0571 112.8307 111.671 109.4549 110.2604 109.6766 110.3335 105.2427 111.2654 110.1666 109.5035 109.8897 109.9396 105.937 112.6038 121.2509 126.1449 111.0076 111.7403 111.8391 107.2181 107.3277 107.4633 117.2332 113.4442 129.3225 111.4162 110.9303 108.1324 110.869 109.9396 105.3386 117.4839 125.5556 116.9558 111.6598 110.8321 112.5407 106.9198 107.398 107.2035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 10 10 8 8 12 12 23 23 10 10 23 23 8 5 5 4 4 8 8 8 14 14 14 15 15 15 7 7 14 14 15 15 6 6 6 16 16 16 17 17 17 13 13 21 21 22 22 12 12 12 21 21 21 22 22 22 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 8 8 10 10 10 10 10 10 12 12 12 12 5 8 8 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 4 6 3 5 1 5 1 5 2 11 2 11 10 1 6 1 3 9 16 17 9 16 17 9 16 17 1 4 1 4 1 4 18 19 20 18 19 20 18 19 20 2 3 2 3 2 3 24 25 26 24 25 26 24 25 26 0.1057 179.886 179.7734 -0.0952 0.9141 -179.2418 179.0363 -1.1196 -0.9247 179.8171 -178.9449 1.7969 0.0215 -0.0968 -179.8642 0.0643 -179.7847 177.8472 -60.0225 56.107 56.2045 178.3348 -65.5358 -59.1111 63.0191 179.1486 71.18 -109.0712 -167.3054 12.4433 -51.8201 127.9287 -179.937 -60.3005 60.2211 57.7725 177.409 -62.0694 -58.4507 61.1858 -178.2926 108.5376 -72.2713 -127.4275 51.7636 -12.3869 166.8042 -56.6165 -175.7048 64.2584 179.3139 60.2255 -59.8113 63.2449 -55.8435 -175.8802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 156 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 26 26 26 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= 5886 NPrTT= 29231 LenC2= 5253 LenP2D= 17025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.03D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00111 0.00252 0.00333 0.00376 0.01128 0.01375 0.01547 0.01868 0.02869 0.03439 0.03609 0.04015 0.04146 0.04298 0.04714 0.04822 0.05303 0.05523 0.05549 0.05565 0.05643 0.05701 0.08176 0.09090 0.09623 0.12070 0.12739 0.12852 0.15219 0.15617 0.15927 0.15979 0.16010 0.16039 0.16110 0.17577 0.20904 0.21500 0.22019 0.22623 0.23799 0.25151 0.25339 0.25947 0.27090 0.28433 0.29348 0.29732 0.30355 0.30692 0.31983 0.32322 0.32457 0.32612 0.32805 0.32853 0.33633 0.33908 0.34019 0.34087 0.34118 0.34502 0.34672 0.36042 0.43214 0.43739 0.44525 0.49742 0.56056 0.60342 0.87700 RFO step: Lambda=-3.21313963D-08. 1 2 0.00087500 0.00000033 0.00000025 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 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 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 3.50692 3.43285 2.38643 2.63563 2.65491 1.93585 2.66644 2.51281 2.52886 2.93873 2.83503 2.08858 2.09405 2.91511 2.09307 2.09081 2.08775 2.09011 2.09050 2.88927 2.91546 2.09201 2.09578 2.08346 2.08584 2.08621 1.46511 2.20760 1.98845 2.08709 1.98589 1.96082 1.98186 1.91303 1.90280 1.87002 1.92035 1.87256 1.94918 1.91149 1.90014 1.91685 1.92249 1.86155 1.99059 2.11850 2.17402 1.93819 1.93938 1.94005 1.88110 1.88171 1.88082 2.16299 2.02236 2.09783 1.95453 1.93021 1.87139 1.93419 1.90890 1.86104 2.11870 2.16305 2.00119 1.92206 1.92882 1.94071 1.89868 1.88089 1.89140 0.00060 -3.12860 -3.14097 -0.00021 -0.01579 3.12666 3.13504 -0.00569 0.02248 -3.09598 -3.12883 0.03590 0.00069 -0.00086 3.12789 -0.00020 3.14059 3.12827 -1.02764 1.00165 1.03773 -3.11818 -1.08889 -1.00718 1.12010 -3.13380 1.12918 -1.99868 -3.03919 0.11614 -1.00889 2.14644 -3.12795 -1.03425 1.06033 1.03105 3.12475 -1.06386 -1.01427 1.07943 -3.10918 0.58426 -2.58114 2.75089 -0.41451 -1.50974 1.60805 -0.92014 -3.01837 1.16352 -3.08454 1.10042 -1.00088 1.15181 -0.94642 -3.04772 0.00001 -0.00001 0.00008 0.00001 -0.00003 0.00000 -0.00006 0.00003 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00008 -0.00003 -0.00011 0.00000 -0.00027 0.00005 0.00002 -0.00005 -0.00005 0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00007 0.00003 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00008 0.00005 0.00004 0.00006 0.00000 -0.00009 0.00001 -0.00002 -0.00003 0.00001 0.00005 0.00000 -0.00003 0.00000 -0.00008 0.00014 -0.00005 -0.00003 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00003 -0.00005 0.00003 0.00021 -0.00001 -0.00007 0.00002 -0.00010 -0.00006 -0.00005 -0.00001 0.00005 0.00001 -0.00008 -0.00006 0.00009 0.00001 0.00002 0.00006 0.00020 -0.00015 -0.00014 0.00095 0.00093 0.00026 0.00024 -0.00038 0.00007 0.00035 0.00080 -0.00013 0.00002 -0.00012 0.00018 0.00019 -0.00033 -0.00034 -0.00030 -0.00028 -0.00029 -0.00025 -0.00029 -0.00031 -0.00027 0.00032 0.00048 0.00035 0.00051 0.00028 0.00044 -0.00113 -0.00112 -0.00111 -0.00112 -0.00111 -0.00110 -0.00111 -0.00110 -0.00108 0.00017 -0.00029 0.00034 -0.00012 0.00022 -0.00024 0.00006 -0.00002 0.00004 -0.00009 -0.00017 -0.00011 0.00003 -0.00005 0.00002 0.00006 -0.00002 0.00005 0.00002 0.00001 0.00000 -0.00002 0.00004 0.00003 0.00000 0.00005 -0.00001 -0.00001 0.00004 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00005 -0.00003 0.00002 0.00000 0.00001 0.00002 0.00002 0.00003 -0.00005 0.00002 -0.00005 0.00008 -0.00001 -0.00003 -0.00001 0.00004 0.00002 -0.00001 0.00004 0.00000 -0.00006 0.00002 -0.00001 0.00000 0.00000 0.00003 -0.00003 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00008 -0.00005 -0.00003 0.00007 0.00000 -0.00007 -0.00002 0.00006 -0.00005 0.00002 -0.00001 -0.00001 0.00001 0.00004 0.00007 -0.00008 -0.00004 0.00000 0.00003 -0.00027 -0.00010 0.00008 0.00030 0.00012 0.00032 0.00014 0.00004 0.00007 0.00002 0.00005 0.00018 -0.00012 0.00019 -0.00016 0.00001 0.00017 0.00023 0.00020 0.00015 0.00021 0.00017 0.00018 0.00024 0.00021 0.00023 -0.00011 0.00021 -0.00012 0.00023 -0.00010 -0.00015 -0.00011 -0.00014 -0.00020 -0.00016 -0.00019 -0.00020 -0.00017 -0.00020 -0.00020 -0.00023 -0.00018 -0.00021 -0.00027 -0.00030 0.00010 0.00017 0.00010 0.00007 0.00013 0.00007 0.00010 0.00017 0.00010 0.00007 -0.00001 0.00013 -0.00001 -0.00010 0.00001 -0.00030 0.00009 0.00005 -0.00006 0.00000 0.00001 0.00000 0.00003 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00005 -0.00001 0.00000 0.00002 0.00003 0.00003 -0.00003 0.00000 0.00003 0.00013 0.00003 0.00003 0.00000 -0.00005 0.00003 -0.00003 0.00001 0.00001 0.00000 0.00002 -0.00005 0.00000 -0.00009 0.00017 -0.00008 -0.00001 0.00001 -0.00003 0.00004 -0.00001 0.00000 0.00011 -0.00010 -0.00001 0.00027 -0.00001 -0.00014 0.00000 -0.00004 -0.00011 -0.00003 -0.00001 0.00003 0.00002 -0.00004 0.00000 0.00002 -0.00002 0.00002 0.00009 -0.00007 -0.00024 -0.00006 0.00125 0.00105 0.00057 0.00038 -0.00034 0.00014 0.00037 0.00085 0.00005 -0.00010 0.00007 0.00002 0.00020 -0.00016 -0.00011 -0.00011 -0.00013 -0.00009 -0.00008 -0.00011 -0.00006 -0.00006 0.00055 0.00037 0.00056 0.00039 0.00051 0.00034 -0.00128 -0.00124 -0.00125 -0.00132 -0.00127 -0.00129 -0.00131 -0.00126 -0.00128 -0.00003 -0.00052 0.00016 -0.00033 -0.00005 -0.00054 0.00016 0.00015 0.00015 -0.00003 -0.00004 -0.00004 0.00013 0.00012 0.00012 3.50700 3.43284 2.38656 2.63563 2.65480 1.93585 2.66615 2.51289 2.52891 2.93867 2.83502 2.08859 2.09405 2.91514 2.09308 2.09081 2.08776 2.09011 2.09052 2.88928 2.91544 2.09201 2.09583 2.08346 2.08584 2.08623 1.46515 2.20763 1.98843 2.08710 1.98592 1.96094 1.98189 1.91306 1.90279 1.86997 1.92038 1.87253 1.94919 1.91150 1.90014 1.91687 1.92244 1.86155 1.99051 2.11867 2.17394 1.93819 1.93939 1.94002 1.88114 1.88170 1.88082 2.16310 2.02226 2.09782 1.95480 1.93020 1.87125 1.93419 1.90886 1.86094 2.11866 2.16304 2.00122 1.92208 1.92879 1.94071 1.89870 1.88087 1.89142 0.00069 -3.12868 -3.14121 -0.00027 -0.01455 3.12772 3.13562 -0.00531 0.02214 -3.09584 -3.12846 0.03675 0.00074 -0.00096 3.12796 -0.00018 3.14079 3.12811 -1.02775 1.00155 1.03760 -3.11827 -1.08897 -1.00729 1.12003 -3.13385 1.12972 -1.99831 -3.03862 0.11653 -1.00838 2.14677 -3.12923 -1.03549 1.05908 1.02973 3.12347 -1.06515 -1.01558 1.07816 -3.11046 0.58423 -2.58166 2.75105 -0.41484 -1.50979 1.60751 -0.91998 -3.01822 1.16366 -3.08457 1.10038 -1.00092 1.15193 -0.94630 -3.04761 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000012 0.003115 0.000875 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.454319e-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 R22 R23 R24 R25 R26 1 1 2 3 3 3 4 4 5 6 6 6 6 7 7 7 9 9 9 11 11 11 11 13 13 13 8 10 12 10 12 23 5 8 10 7 8 14 15 9 16 17 18 19 20 12 13 21 22 24 25 26 1.8558 1.8166 1.2628 1.3947 1.4049 1.0244 1.411 1.3297 1.3382 1.5551 1.5002 1.1052 1.1081 1.5426 1.1076 1.1064 1.1048 1.106 1.1062 1.5289 1.5428 1.107 1.109 1.1025 1.1038 1.104 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 8 10 10 12 5 4 7 7 7 8 8 14 6 6 6 9 9 16 1 1 4 7 7 7 18 18 19 1 1 3 12 12 12 13 13 21 2 2 3 11 11 11 24 24 25 1 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 10 12 23 23 8 10 8 14 15 14 15 15 9 16 17 16 17 17 4 6 6 18 19 20 19 20 20 3 5 5 13 21 22 21 22 22 3 11 11 24 25 26 25 26 26 83.9449 126.4863 113.9301 119.5816 113.7833 112.3464 113.5524 109.6085 109.0223 107.1445 110.0279 107.2899 111.6796 109.5205 108.87 109.8274 110.1505 106.6588 114.0525 121.3812 124.5621 111.0504 111.1183 111.1569 107.7794 107.8141 107.7629 123.9305 115.8729 120.1966 111.986 110.593 107.223 110.8212 109.3716 106.6299 121.3923 123.9337 114.6596 110.1259 110.5134 111.1945 108.7864 107.7671 108.3692 -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|-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 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 10 10 8 8 12 12 23 23 10 10 23 23 8 5 5 4 4 8 8 8 14 14 14 15 15 15 7 7 14 14 15 15 6 6 6 16 16 16 17 17 17 13 13 21 21 22 22 12 12 12 21 21 21 22 22 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 11 11 8 8 10 10 10 10 10 10 12 12 12 12 5 8 8 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 4 6 3 5 1 5 1 5 2 11 2 11 10 1 6 1 3 9 16 17 9 16 17 9 16 17 1 4 1 4 1 4 18 19 20 18 19 20 18 19 20 2 3 2 3 2 3 24 25 26 24 25 26 24 25 0.0345 -179.2558 -179.9643 -0.0119 -0.9049 179.1447 179.6247 -0.3258 1.2879 -177.3865 -179.2688 2.0569 0.0394 -0.0493 179.215 -0.0115 179.9428 179.2366 -58.8795 57.3905 59.4575 -178.6586 -62.3886 -57.7072 64.1767 -179.5532 64.6972 -114.5158 -174.1326 6.6544 -57.8053 122.9817 -179.2183 -59.2583 60.7521 59.0748 179.0348 -60.9547 -58.1133 61.8467 -178.1429 33.4757 -147.8882 157.6143 -23.7497 -86.5017 92.1344 -52.7199 -172.9396 66.6647 -176.731 63.0493 -57.3464 65.9936 -54.2261 -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|-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 0 0 0 0 0 0 186.17009999999993 AuxInfo=1/0/N:9,13,7,11,6,12,8,10,3,4,5,2,1/CRV:6.3,7.3,8.3,10.2,11.2,12.1/rA:26SO1NN2N2CCC3CC3CC3CHHHHHHHHHHHHH/rB:;;;s4;;s6;s1s4s6;s7;s1s3s5;;s2s3s11;s11;s6;s6;s7;s7;s9;s9;s9;s11;s11;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.244335 0.000000 2.723482 2.261098 0.000000 2.598622 4.525748 3.599841 0.000000 2.618615 3.942669 2.468693 1.354200 0.000000 2.846039 5.059691 5.226885 2.502439 3.680922 0.000000 3.434235 5.446159 5.867792 3.493036 4.556650 1.538787 0.000000 1.782215 3.998147 3.797171 1.326408 2.261568 1.479265 2.497447 0.000000 4.828839 6.796394 7.357710 4.797044 5.971051 2.529386 1.525503 3.844157 0.000000 1.784210 2.619389 1.397248 2.239542 1.334069 3.893702 4.633610 2.433754 6.109777 0.000000 4.373160 2.434563 2.490109 5.999983 4.952604 7.197659 7.649042 5.916130 9.080969 3.762093 0.000000 2.873511 1.228040 1.414593 4.597198 3.684271 5.691776 6.182447 4.420402 7.617968 2.396916 1.506027 0.000000 5.159618 3.408440 3.133730 6.554690 5.449884 7.889435 8.573871 6.585479 9.980208 4.395050 1.523167 2.502672 0.000000 3.778506 6.018416 5.894290 2.647535 3.978514 1.116188 2.181255 2.132138 2.744942 4.508234 8.033930 6.534607 8.637164 0.000000 3.037936 5.088282 5.569882 3.258371 4.311847 1.111488 2.188107 2.136887 2.778783 4.328433 7.333757 5.851680 7.920489 1.770205 0.000000 3.068758 4.789098 5.567326 3.907047 4.731044 2.184300 1.108016 2.762069 2.169092 4.496052 7.059007 5.647316 8.077824 3.103799 2.549723 0.000000 3.764299 5.727598 5.842382 3.372455 4.381241 2.176705 1.109248 2.721931 2.170655 4.620871 7.737717 6.306646 8.735603 2.547932 3.102155 1.770053 0.000000 5.478871 7.289621 7.952725 5.595680 6.696997 3.489185 2.174632 4.662456 1.096575 6.773434 9.553613 8.138131 10.567175 3.759051 3.788097 2.503117 2.508780 0.000000 5.445032 7.544828 7.854563 4.894857 6.173919 2.800982 2.183772 4.162193 1.096574 6.530805 9.761681 8.273514 10.592125 2.556779 3.146896 3.094070 2.537109 1.765457 0.000000 4.988544 6.860350 7.651220 5.273338 6.423790 2.801600 2.184577 4.185028 1.096021 6.441303 9.233612 7.782823 10.055536 3.103371 2.596322 2.542546 3.096159 1.766255 1.767791 0.000000 4.920291 3.190945 2.742081 6.270397 5.131416 7.670882 8.025006 6.334700 9.501096 4.072712 1.110653 2.167195 2.181483 8.465868 7.946751 7.462232 7.964197 9.912320 10.153789 9.766337 0.000000 4.766454 2.577759 3.397287 6.718924 5.793698 7.606785 7.921537 6.447045 9.289638 4.524009 1.115989 2.135339 2.173674 8.531707 7.661393 7.201749 8.078562 9.685737 10.063323 9.375666 1.770514 0.000000 3.671071 3.201970 1.019684 4.043495 2.741270 5.980311 6.663752 4.510358 8.163721 2.091713 2.713226 2.157098 3.096682 6.532116 6.389054 6.445901 6.536551 8.765787 8.584328 8.514209 2.680702 3.769835 0.000000 5.040593 3.339218 3.500872 6.598726 5.633337 7.693900 8.463466 6.493401 9.791708 4.549390 2.183043 2.752913 1.099643 8.455013 7.574143 7.961456 8.760953 10.429693 10.415765 9.751170 3.105924 2.552274 3.672295 0.000000 6.207199 4.327747 4.137291 7.623745 6.486216 8.966814 9.604471 7.665467 11.011623 5.447570 2.172007 3.458634 1.098741 9.728153 8.991802 9.064712 9.749270 11.563619 11.649177 11.082026 2.531243 2.492010 3.992066 1.766271 0.000000 5.249302 3.878538 2.930633 6.210433 5.017132 7.824954 8.624785 6.450012 10.057194 4.167426 2.191658 2.824094 1.096661 8.457908 7.929075 8.258420 8.719490 10.702891 10.570063 10.191175 2.552978 3.106106 2.598042 1.770042 1.767107 0.000000 1.9284754 0.3165677 0.2832348 -10.03597 -9.99616 -9.94121 -9.93472 -9.91405 -9.90460 -9.89444 -9.87833 -7.72289 -5.74404 -5.73962 -5.73481 -1.02039 -0.96393 -0.88986 -0.76450 -0.75613 -0.72603 -0.70836 -0.63620 -0.62315 -0.58049 -0.56814 -0.54026 -0.52060 -0.47191 -0.46276 -0.43481 -0.42331 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22.57833 22.62511 22.65620 22.67769 31.43359 31.47410 31.56411 41.51193 191.71264 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.11991 -18.77681 -14.07506 -14.02294 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18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74117 1.22713 0.98033 1.00489 1.10856 0.86754 1.79131 1.80408 1.79822 0.21135 0.20972 0.20991 0.61412 0.77324 0.70804 0.33229 0.78709 0.50996 1.13248 0.85917 0.97333 0.85634 1.19672 1.05136 1.16003 0.29071 0.38247 0.32211 1.15913 0.83114 0.82708 0.71972 0.96743 1.15007 1.00871 0.14541 0.42625 0.14498 1.15991 0.83010 0.90502 0.75328 0.92969 0.90670 1.04207 0.07585 0.26436 0.16806 1.15988 0.83015 0.89947 0.74277 0.87211 0.92112 1.09275 0.01156 0.27288 0.24908 1.17423 0.81420 0.72317 0.64826 0.86557 0.89188 0.93315 0.08011 0.09522 0.19288 1.17430 0.81430 0.72771 0.59872 0.87634 0.85941 0.92138 0.07441 0.10976 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-782.8651 -821.2291 -172.1599 -35.9610 16.5116 -14.3568 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.17009999999993 AuxInfo=1/0/N:9,13,7,11,6,12,8,10,3,4,5,2,1/CRV:6.3,7.3,8.3,10.2,11.2,12.1/rA:26SO1NN2N2CCC3CC3CC3CHHHHHHHHHHHHH/rB:;;;s4;;s6;s1s4s6;s7;s1s3s5;;s2s3s11;s11;s6;s6;s7;s7;s9;s9;s9;s11;s11;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.879891 0.000000 2.841425 2.327422 0.000000 2.687677 5.028410 3.597148 0.000000 2.685602 4.223581 2.369299 1.411021 0.000000 2.931580 5.810624 5.311853 2.506442 3.734335 0.000000 3.485312 6.180911 5.993145 3.577445 4.671796 1.555109 0.000000 1.855784 4.636907 3.843532 1.329721 2.296182 1.500231 2.556081 0.000000 4.901809 7.584290 7.501432 4.880368 6.094316 2.563284 1.542612 3.912970 0.000000 1.816587 2.892496 1.394718 2.284218 1.338217 3.938334 4.705449 2.456155 6.195543 0.000000 4.790196 2.467410 2.470601 6.063940 4.821208 7.583163 8.096532 6.182187 9.593488 3.814514 0.000000 3.266095 1.262844 1.404915 4.783406 3.695255 6.096798 6.614054 4.736654 8.095172 2.499867 1.528938 0.000000 5.632571 2.923753 3.744552 7.249840 6.090163 8.520719 9.033981 7.205294 10.467889 4.981540 1.542793 2.546383 0.000000 3.840817 6.701294 5.898998 2.583694 3.974853 1.105230 2.189406 2.109452 2.802038 4.504772 8.280371 6.844446 9.298811 0.000000 3.152240 5.927545 5.696245 3.234605 4.348511 1.108121 2.183949 2.148795 2.780060 4.383376 7.853707 6.345716 8.626289 1.782543 0.000000 3.082737 5.521902 5.720608 3.987187 4.838269 2.190034 1.107607 2.805552 2.183007 4.560633 7.603735 6.120172 8.431045 3.101468 2.542063 0.000000 3.796731 6.362897 5.942905 3.491910 4.522729 2.180699 1.106407 2.783487 2.186252 4.695749 8.065284 6.655906 9.137211 2.526984 3.091716 1.775821 0.000000 5.540036 8.049607 8.112088 5.703948 6.841127 3.528587 2.196477 4.741566 1.104788 6.868696 10.089721 8.618796 10.957102 3.812994 3.800741 2.530678 2.528956 0.000000 5.525120 8.317058 7.966039 4.960352 6.285264 2.820775 2.198282 4.219998 1.106041 6.608016 10.189719 8.707103 11.144234 2.606738 3.131359 3.109261 2.554401 1.786093 0.000000 5.057261 7.685610 7.798904 5.324914 6.517964 2.833360 2.198926 4.236700 1.106247 6.511373 9.823032 8.299506 10.566357 3.177345 2.595451 2.545066 3.111549 1.786654 1.787085 0.000000 5.236410 3.325848 2.560152 6.055025 4.709937 7.854335 8.513294 6.391357 10.022871 3.944967 1.107042 2.180336 2.195434 8.433131 8.159393 8.145533 8.441215 10.589924 10.521167 10.281664 0.000000 5.207244 2.941047 2.970471 6.440241 5.208505 7.954228 8.293718 6.570954 9.807312 4.252120 1.109041 2.138168 2.178360 8.655340 8.333441 7.773564 8.142017 10.204151 10.419799 10.128333 1.777148 0.000000 3.734623 3.236224 1.024406 3.881217 2.493077 5.925959 6.676982 4.426616 8.186221 2.038066 2.597167 2.108116 3.992184 6.369226 6.381479 6.518022 6.527314 8.818703 8.552757 8.544230 2.264230 3.034067 0.000000 5.512134 2.644616 4.115298 7.461537 6.426283 8.441327 8.808142 7.229463 10.193107 5.198728 2.183189 2.743450 1.102522 9.309935 8.502058 8.094715 8.958105 10.606552 10.954108 10.251938 3.105390 2.555226 4.577698 0.000000 6.679688 3.969266 4.603030 8.176094 6.949699 9.558285 10.052216 8.212589 11.504543 5.914922 2.189068 3.499679 1.103777 10.311883 9.700350 9.453081 10.100093 11.970464 12.172482 11.634502 2.562521 2.485367 4.677255 1.793791 0.000000 5.672953 3.186817 3.918228 7.244306 6.127970 8.481825 9.146599 7.194128 10.536665 5.059542 2.197842 2.869705 1.103975 9.234042 8.474211 8.584895 9.352239 11.110859 11.184835 10.545841 2.536732 3.103794 4.168191 1.782454 1.790281 0.000000 1.9318594 0.2809869 0.2526043 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= 155 155 155 155 155 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5886 NPrTT= 29231 LenC2= 5152 LenP2D= 16615. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.07D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 154 154 154 154 154 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -949.019762183582 -948.938875911315 0.080886272267 -949.251310769567 -0.312434858252 -949.251183394433 0.000127375135 -949.342871895285 -0.091688500853 -949.349065827193 -0.006193931908 -949.349985873133 -0.000920045940 -949.350159765208 -0.000173892075 -949.350172022459 -0.000012257251 -949.350173683710 -0.000001661251 -949.350229058441 -0.000055374731 -949.350229188173 -0.000000129731 -949.350229137227 0.000000050945 -949.350229214551 -0.000000077324 -949.350229222529 -0.000000007978 -949.350229222974 -0.000000000445 -949.350229222994 -0.000000000020 -949.350229222971 0.000000000024 -949.350229223 18 9.464573323452e+02 -4.022002313567e+03 1.230689731647e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.60340875e+00 -3.77934514e-01 -6.08192134e-01 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 16 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.030706086 -0.003929910 -0.027084481 0.001853013 -0.014207877 -0.054656718 -0.006096399 0.002139658 -0.001259360 -0.043293818 0.010692491 0.014604522 0.043656496 -0.002417634 0.014823464 -0.011200470 0.010110381 0.003383878 0.000372312 -0.006520730 0.000234943 0.002888584 0.005927495 0.005992856 -0.004555052 -0.004035379 -0.001569605 0.000896137 0.000647322 0.002595839 0.005612191 -0.016273074 -0.006441465 0.033690098 0.000957343 0.044918414 0.009280921 0.009698074 -0.001437279 0.005377396 -0.004061167 -0.001097814 0.000626456 -0.003184078 0.000031655 0.000435513 0.000984760 -0.000234774 0.000303644 0.002068764 -0.000500889 -0.002287671 -0.005433668 -0.001131514 -0.002997070 0.003178223 0.004608882 0.000602361 0.003767393 -0.005695534 -0.001929290 0.002987810 0.001007591 -0.004382343 0.004960584 0.005638990 0.001166055 -0.000536114 0.000600969 -0.002051580 0.001172123 -0.002384794 0.003519753 -0.001274999 -0.000048875 -0.000781151 0.002582211 0.005101098 0.054656718 0.013243220 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -949.382921464374 -949.382935807396 -0.000014343021 -949.382935640210 0.000000167186 -949.382935867402 -0.000000227192 -949.382935884255 -0.000000016853 -949.382935891537 -0.000000007282 -949.382935891791 -0.000000000254 -949.382935891808 -0.000000000018 -949.382935891804 0.000000000004 -949.382935892 9 9.457058837747e+02 -3.959397356886e+03 1.199766570156e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 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 V V V V V V V V V V V V V V -88.133877 -18.764105 -14.072382 -14.036163 -14.034715 -10.030067 -10.011418 -9.970206 -9.930473 -9.917807 -9.905224 -9.898776 -9.889467 -7.734341 -5.755774 -5.752051 -5.745983 -0.981505 -0.953928 -0.886460 -0.772162 -0.745519 -0.718328 -0.713162 -0.644697 -0.623205 -0.570958 -0.554323 -0.542788 -0.515443 -0.466307 -0.455030 -0.435738 -0.423036 -0.405385 -0.397876 -0.384192 -0.378431 -0.375581 -0.362556 -0.343829 -0.340708 -0.333047 -0.325392 -0.318076 -0.309443 -0.295670 -0.290440 -0.259432 -0.258300 -0.236420 -0.220255 -0.218708 -0.081105 -0.040393 -0.025968 -0.002136 0.019831 0.058792 0.085862 0.086435 0.097101 0.103500 0.112062 0.121867 0.138745 0.148784 0.151647 0.152553 0.159921 0.167340 0.173073 0.176844 0.182221 0.184373 0.188823 0.206871 0.212558 0.233032 0.243522 0.250296 0.259992 0.264623 0.269496 0.272002 0.284872 0.293545 0.298276 0.308115 0.325831 0.335563 0.346396 0.358070 0.363931 0.368591 0.377917 0.402771 0.406284 0.414733 0.423365 0.433574 0.456557 0.486320 0.489687 0.506355 0.510517 0.528209 0.541469 0.547559 0.576494 0.581099 0.611279 0.626931 0.631616 0.649959 0.683204 0.698441 0.744250 0.767409 0.790723 0.823034 0.830703 0.863506 0.875819 0.892092 0.911852 0.948399 0.956818 0.976646 0.996485 1.037871 1.062417 1.063767 1.076915 1.087477 1.104448 1.106702 1.115707 1.136706 1.163685 1.240340 1.295315 1.305629 1.383387 1.402519 1.485925 1.655566 5.085171 5.112241 5.239473 7.424292 22.389180 22.414465 22.428530 22.556284 22.561585 22.625437 22.637487 22.656653 31.433607 31.465026 31.528552 41.525486 191.682295 121.095922 29.117186 22.044268 22.047065 22.047089 15.958070 15.955155 15.953865 15.956785 15.956759 15.959044 15.957644 15.957711 18.393518 17.456399 17.460982 17.471372 2.376074 2.012712 2.176230 1.920367 1.999485 1.686767 1.576459 1.566321 1.659731 1.569589 1.647348 1.462895 1.771067 1.489682 1.440147 1.081500 1.043889 1.165366 1.355185 1.953470 1.448740 1.784839 1.286189 1.366253 1.220865 1.275257 1.328446 1.204502 1.239987 1.118701 1.696327 1.854092 1.894947 2.252954 1.815538 2.322182 2.020447 2.079705 2.255816 2.158994 2.124188 1.861599 1.067240 1.190655 2.001710 1.243217 1.275691 1.265621 1.303419 1.046560 1.165273 1.311834 1.248540 1.181181 1.110094 1.270623 1.249645 1.540177 1.322204 1.351352 1.398720 1.738269 1.482856 1.373426 1.462546 1.317805 1.451550 1.503072 1.394136 1.322918 1.818456 1.516104 1.648833 1.778677 1.633907 2.328251 1.571308 2.187272 2.290449 1.811685 2.256150 2.326811 2.593747 1.800120 2.611201 2.960896 2.409389 2.103753 3.476484 2.426222 2.261653 2.150303 2.031717 1.833455 2.238899 2.177990 2.190349 2.386132 2.337916 2.332952 2.661615 2.653148 2.386010 2.825120 2.615511 2.898255 2.820974 2.664682 2.955683 3.049763 2.961789 3.079435 2.833443 2.488526 2.689305 2.617739 2.621247 2.647253 2.696103 2.607430 2.682345 2.757012 2.762832 2.667988 2.800135 3.677064 3.393459 3.338370 3.966183 5.133056 13.835685 13.885836 13.859394 29.782954 57.406220 57.401260 57.412608 57.403986 57.408470 57.378109 57.388161 57.377653 80.079631 80.082307 80.046589 105.846102 495.280105 9.457058837747D+02 PT3633.300S 2017-11-17T08:30:06.000+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 21 22 23 24 25 26 S O N N N C C C C C C C C H H H H H H H H H H H H H 0.321055 -0.224719 -0.379926 -0.035055 -0.051777 -0.418663 -0.344961 -0.181889 -0.693247 -0.196985 -0.499929 0.317222 -0.669520 0.233769 0.218477 0.209283 0.223904 0.225313 0.218196 0.214320 0.230911 0.251325 0.339193 0.242042 0.238879 0.212784 0.00000 -10.03007 -10.01142 -9.97021 -9.93047 -9.91781 -9.90522 -9.89878 -9.88947 -7.73434 -5.75577 -5.75205 -5.74598 -0.98151 -0.95393 -0.88646 -0.77216 -0.74552 -0.71833 -0.71316 -0.64470 -0.62320 -0.57096 -0.55432 -0.54279 -0.51544 -0.46631 -0.45503 -0.43574 -0.42304 -0.40538 -0.39788 -0.38419 -0.37843 -0.37558 -0.36256 -0.34383 -0.34071 -0.33305 -0.32539 -0.31808 -0.30944 -0.29567 -0.29044 -0.25943 -0.25830 -0.23642 -0.22025 -0.21871 -0.08110 -0.04039 -0.02597 -0.00214 0.01983 0.05879 0.08586 0.08644 0.09710 0.10350 0.11206 0.12187 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1.17459 0.81410 0.79496 0.25696 0.91286 0.72411 0.82622 0.04800 0.16145 0.03628 1.17424 0.81442 0.72547 0.68422 0.90059 0.90901 0.89904 0.18349 0.19688 0.17337 0.50720 0.25154 0.50833 0.27085 0.51345 0.27946 0.51300 0.26373 0.51057 0.26427 0.51031 0.27445 0.51052 0.27787 0.51267 0.26770 0.50618 0.24435 0.48481 0.17576 0.50699 0.23999 0.51057 0.27013 0.50965 0.26740 Mulliken charges: 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 S O N N N C C C C C C C C H H H H H H H H H H H H H 0.308749 -0.227892 -0.360790 -0.053212 -0.100477 -0.423773 -0.345332 -0.119116 -0.677753 -0.128668 -0.509743 0.250481 -0.660715 0.241261 0.220823 0.207086 0.223270 0.225160 0.215233 0.211612 0.219627 0.249471 0.339429 0.253022 0.219301 0.222945 0.00000 6.82030555e-01 -1.55679327e-01 -2.17038550e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7335 -0.3957 -0.5517 1.8617 -61.3395 -85.1558 -98.3933 -0.4657 11.4630 -0.3110 20.2901 -3.5263 -16.7638 -0.4657 11.4630 -0.3110 72.7968 -89.5780 -39.6076 13.0674 -26.4166 1.8174 24.0007 -35.6845 -7.4332 4.3597 -4568.4889 -264.8328 -773.2791 -140.9131 86.0918 -140.5349 -25.6401 128.8079 -32.1227 -855.7331 -944.7485 -163.0381 -2.8622 28.3095 -43.5656 0 -949.3829359 7.058E-9 2.294E-5 15.0851678,-2.6216811,-12.4634867,-0.346259,8.5224387,-0.2312208 C01 [X(C8H13N3O1S1)] 0.6820306 -0.1556793 -0.2170385 @ 0.000011426 -0.000002275 0.000011861 -0.000038982 -0.000001334 -0.000069489 0.000015574 -0.000026674 -0.000031938 0.000062783 -0.000013147 0.000040110 -0.000076831 0.000011211 -0.000007345 -0.000007947 -0.000010793 0.000000607 0.000009662 0.000013638 -0.000001024 -0.000017779 -0.000001904 -0.000036113 -0.000008208 -0.000002656 0.000002399 0.000018170 -0.000003420 -0.000019972 -0.000007126 0.000022714 -0.000022823 0.000018984 0.000024978 0.000120561 0.000015928 -0.000009674 0.000010383 0.000000397 -0.000000769 0.000002465 -0.000001084 0.000002211 0.000002885 0.000000946 -0.000001375 -0.000003185 -0.000002939 0.000001357 -0.000000536 0.000002672 0.000004377 -0.000011350 0.000000445 -0.000002127 -0.000002021 0.000000975 0.000009823 0.000000172 0.000000031 -0.000008116 0.000000648 0.000002047 -0.000011476 0.000000541 -0.000001685 -0.000004485 0.000003212 0.000003006 0.000007050 0.000001793 0.000002211 -0.000002324 0.000002113 -0.000002674 0.000005188 0.000006044 186.17009999999993 AuxInfo=1/0/N:9,13,7,11,6,12,8,10,3,4,5,2,1/CRV:6.3,7.3,8.3,10.2,11.2,12.1/rA:26SO1NN2N2CCC3CC3CC3CHHHHHHHHHHHHH/rB:;;;s4;;s6;s1s4s6;s7;s1s3s5;;s2s3s11;s11;s6;s6;s7;s7;s9;s9;s9;s11;s11;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000213279 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H13N3OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.17009999999993 0 1 AuxInfo=1/0/N:9,13,7,11,6,12,8,10,3,4,5,2,1/CRV:6.3,7.3,8.3,10.2,11.2,12.1/rA:26SO1NN2N2CCC3CC3CC3CHHHHHHHHHHHHH/rB:;;;s4;;s6;s1s4s6;s7;s1s3s5;;s2s3s11;s11;s6;s6;s7;s7;s9;s9;s9;s11;s11;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21103.inp" -scrdir="/scratch/" chk=000213279-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 000213279 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 32 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 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 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| 0.000127 0.000034 0.124088 0.033175 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.276049e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 864.5419705717 164 376 164 53 53 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 26 26 26 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 0 0 0 0 0 0 186.17009999999993 AuxInfo=1/0/N:9,13,7,11,6,12,8,10,3,4,5,2,1/CRV:6.3,7.3,8.3,10.2,11.2,12.1/rA:26SO1NN2N2CCC3CC3CC3CHHHHHHHHHHHHH/rB:;;;s4;;s6;s1s4s6;s7;s1s3s5;;s2s3s11;s11;s6;s6;s7;s7;s9;s9;s9;s11;s11;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.879892 0.000000 2.841425 2.327422 0.000000 2.687677 5.028410 3.597148 0.000000 2.685603 4.223582 2.369299 1.411021 0.000000 2.931579 5.810624 5.311853 2.506441 3.734335 0.000000 3.485311 6.180911 5.993144 3.577445 4.671796 1.555110 0.000000 1.855784 4.636908 3.843532 1.329721 2.296182 1.500231 2.556081 0.000000 4.901808 7.584291 7.501432 4.880368 6.094316 2.563284 1.542612 3.912970 0.000000 1.816587 2.892497 1.394718 2.284218 1.338217 3.938333 4.705449 2.456155 6.195542 0.000000 4.790196 2.467410 2.470601 6.063940 4.821207 7.583162 8.096531 6.182187 9.593487 3.814514 0.000000 3.266095 1.262844 1.404915 4.783406 3.695255 6.096797 6.614054 4.736654 8.095171 2.499866 1.528938 0.000000 5.632572 2.923753 3.744553 7.249841 6.090163 8.520720 9.033982 7.205295 10.467889 4.981540 1.542793 2.546384 0.000000 3.840817 6.701295 5.898998 2.583694 3.974853 1.105231 2.189406 2.109452 2.802038 4.504772 8.280370 6.844446 9.298812 0.000000 3.152240 5.927545 5.696244 3.234604 4.348511 1.108121 2.183949 2.148795 2.780060 4.383375 7.853706 6.345716 8.626289 1.782543 0.000000 3.082737 5.521903 5.720608 3.987186 4.838269 2.190034 1.107606 2.805552 2.183007 4.560633 7.603735 6.120172 8.431046 3.101468 2.542062 0.000000 3.796731 6.362898 5.942905 3.491910 4.522729 2.180700 1.106407 2.783488 2.186252 4.695749 8.065284 6.655907 9.137212 2.526985 3.091716 1.775821 0.000000 5.540036 8.049608 8.112088 5.703949 6.841128 3.528588 2.196477 4.741567 1.104789 6.868696 10.089721 8.618796 10.957103 3.812994 3.800741 2.530677 2.528955 0.000000 5.525120 8.317058 7.966039 4.960352 6.285265 2.820775 2.198282 4.219998 1.106041 6.608016 10.189719 8.707103 11.144235 2.606738 3.131359 3.109260 2.554400 1.786093 0.000000 5.057261 7.685610 7.798903 5.324913 6.517964 2.833360 2.198926 4.236699 1.106247 6.511372 9.823032 8.299505 10.566357 3.177345 2.595450 2.545065 3.111548 1.786654 1.787085 0.000000 5.236410 3.325848 2.560153 6.055024 4.709937 7.854334 8.513293 6.391357 10.022871 3.944967 1.107042 2.180336 2.195434 8.433131 8.159393 8.145533 8.441216 10.589924 10.521167 10.281663 0.000000 5.207244 2.941046 2.970471 6.440240 5.208505 7.954228 8.293717 6.570954 9.807311 4.252120 1.109041 2.138168 2.178360 8.655340 8.333440 7.773564 8.142017 10.204151 10.419799 10.128332 1.777148 0.000000 3.734623 3.236224 1.024407 3.881217 2.493077 5.925959 6.676982 4.426616 8.186220 2.038066 2.597168 2.108117 3.992185 6.369226 6.381479 6.518022 6.527314 8.818703 8.552757 8.544230 2.264230 3.034067 0.000000 5.512134 2.644615 4.115298 7.461537 6.426283 8.441327 8.808142 7.229464 10.193106 5.198728 2.183189 2.743451 1.102521 9.309935 8.502058 8.094715 8.958106 10.606552 10.954108 10.251938 3.105390 2.555226 4.577698 0.000000 6.679688 3.969265 4.603030 8.176094 6.949699 9.558285 10.052216 8.212589 11.504543 5.914922 2.189068 3.499679 1.103776 10.311883 9.700349 9.453081 10.100093 11.970464 12.172482 11.634501 2.562521 2.485367 4.677256 1.793790 0.000000 5.672953 3.186817 3.918228 7.244306 6.127970 8.481824 9.146599 7.194128 10.536665 5.059541 2.197841 2.869705 1.103975 9.234042 8.474211 8.584895 9.352239 11.110859 11.184834 10.545840 2.536732 3.103794 4.168191 1.782453 1.790280 0.000000 C8H13N3OS 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 0 0 0 0 0 0 186.17009999999993 AuxInfo=1/0/N:9,13,7,11,6,12,8,10,3,4,5,2,1/CRV:6.3,7.3,8.3,10.2,11.2,12.1/rA:26SO1NN2N2CCC3CC3CC3CHHHHHHHHHHHHH/rB:;;;s4;;s6;s1s4s6;s7;s1s3s5;;s2s3s11;s11;s6;s6;s7;s7;s9;s9;s9;s11;s11;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9318594 0.2809869 0.2526043 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= 5886 NPrTT= 29231 LenC2= 5152 LenP2D= 16615. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.07D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 153 154 154 154 154 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -949.044918120185 -948.852555127627 0.192362992559 -949.269313273642 -0.416758146016 -949.325902036819 -0.056588763176 -949.373863030157 -0.047960993339 -949.382187340874 -0.008324310717 -949.382686470535 -0.000499129661 -949.382786606298 -0.000100135763 -949.382800392903 -0.000013786605 -949.382802981901 -0.000002588998 -949.382949498248 -0.000146516348 -949.382949449744 0.000000048505 -949.382949547521 -0.000000097777 -949.382949641341 -0.000000093820 -949.382949665716 -0.000000024376 -949.382949666726 -0.000000001009 -949.382949666843 -0.000000000117 -949.382949666875 -0.000000000032 -949.382949666872 0.000000000003 -949.382949667 19 9.457058266107e+02 -3.959397159284e+03 1.199766412434e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884725. IVT= 101530 IEndB= 101530 NGot= 939524096 MDV= 847885352 LenX= 847885352 LenY= 847858015 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= 13530 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790993. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.26D-15 1.23D-09 XBig12= 2.98D+02 1.21D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.26D-15 1.23D-09 XBig12= 2.29D+02 2.10D+00. 78 vectors produced by pass 2 Test12= 7.26D-15 1.23D-09 XBig12= 1.28D+00 1.14D-01. 78 vectors produced by pass 3 Test12= 7.26D-15 1.23D-09 XBig12= 4.86D-04 2.33D-03. 48 vectors produced by pass 4 Test12= 7.26D-15 1.23D-09 XBig12= 8.89D-08 5.40D-05. 7 vectors produced by pass 5 Test12= 7.26D-15 1.23D-09 XBig12= 9.60D-12 3.25D-07. 2 vectors produced by pass 6 Test12= 7.26D-15 1.23D-09 XBig12= 1.10D-15 5.00D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 369 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.587 -3.873 122.732 7.083 4.464 78.774 296.589 -23.520 307.812 17.990 22.425 127.818 (Enter /mnt/data/applications/G09/g09/l716.exe) PT880.300S 2017-11-17T08:33:54.000+01:00 -88.13388 -18.76411 -14.07239 -14.03617 -14.03471 -10.03007 -10.01142 -9.97021 -9.93047 -9.91781 -9.90523 -9.89878 -9.88947 -7.73434 -5.75578 -5.75205 -5.74598 -0.98151 -0.95393 -0.88646 -0.77216 -0.74552 -0.71833 -0.71316 -0.64470 -0.62321 -0.57096 -0.55432 -0.54279 -0.51544 -0.46631 -0.45503 -0.43574 -0.42304 -0.40539 -0.39788 -0.38419 -0.37843 -0.37558 -0.36256 -0.34383 -0.34071 -0.33305 -0.32539 -0.31808 -0.30944 -0.29567 -0.29044 -0.25943 -0.25830 -0.23642 -0.22026 -0.21871 -0.08111 -0.04039 -0.02597 -0.00214 0.01983 0.05879 0.08586 0.08644 0.09710 0.10350 0.11206 0.12186 0.13874 0.14878 0.15164 0.15255 0.15992 0.16734 0.17307 0.17684 0.18222 0.18437 0.18879 0.20687 0.21255 0.23302 0.24352 0.25030 0.25999 0.26463 0.26950 0.27199 0.28487 0.29356 0.29825 0.30812 0.32580 0.33556 0.34639 0.35807 0.36392 0.36859 0.37791 0.40279 0.40629 0.41474 0.42336 0.43356 0.45655 0.48630 0.48968 0.50635 0.51051 0.52820 0.54149 0.54755 0.57649 0.58110 0.61130 0.62695 0.63162 0.64997 0.68321 0.69845 0.74425 0.76741 0.79073 0.82302 0.83071 0.86350 0.87581 0.89213 0.91185 0.94840 0.95682 0.97664 0.99648 1.03787 1.06243 1.06376 1.07691 1.08746 1.10445 1.10670 1.11570 1.13670 1.16369 1.24033 1.29530 1.30563 1.38338 1.40251 1.48593 1.65555 5.08515 5.11224 5.23947 7.42429 22.38918 22.41446 22.42853 22.55628 22.56158 22.62544 22.63748 22.65664 31.43360 31.46502 31.52855 41.52548 191.68229 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 21 22 23 24 25 26 S O N N N C C C C C C C C H H H H H H H H H H H H H 0.308732 -0.227820 -0.360690 -0.053209 -0.100514 -0.423753 -0.345414 -0.119094 -0.677729 -0.128694 -0.509724 0.250358 -0.660665 0.241262 0.220831 0.207099 0.223290 0.225156 0.215232 0.211613 0.219621 0.249458 0.339436 0.253001 0.219287 0.222931 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O N N N C C C C C C C C 0.308732 -0.227820 -0.021254 -0.053209 -0.100514 0.038339 0.084975 -0.119094 -0.025727 -0.128694 -0.040644 0.250358 0.034555 0.00000 6.77093683e-01 -2.11122432e-01 1.83052526e-01 1.98587152e+02 -3.87336085e+00 1.22732139e+02 7.08275728e+00 4.46435266e+00 7.87744143e+01 -11.7067 -6.0063 -0.0019 -0.0016 0.0008 1.9430 23.3800 34.0491 50.3564 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.5781 33.8629 50.2670 73.2016 83.9472 100.8759 124.0780 187.4420 210.5983 230.6109 260.2851 271.3560 290.1320 326.3901 364.1473 413.1033 522.7168 537.8419 573.8832 582.6937 604.5019 636.8691 677.4285 687.4883 746.2373 780.9635 799.9904 863.8971 886.2739 895.0482 981.5265 1025.3228 1045.9225 1061.1693 1079.9165 1082.3087 1093.8018 1131.5198 1162.1065 1232.2222 1249.5068 1268.2439 1278.1061 1291.2230 1339.9989 1340.5477 1392.6642 1394.0925 1396.4599 1444.1060 1447.8773 1463.7705 1471.7654 1474.1989 1478.0433 1485.5891 1486.0328 1505.3798 1624.6862 2977.0519 2979.2936 2983.7952 2991.9183 2999.8598 3033.7787 3035.8393 3062.4947 3079.0859 3079.6502 3096.1562 3109.1020 3521.7538 2.4558 4.2044 3.0337 6.5585 2.0604 3.4017 3.4835 1.2876 3.4121 1.1270 3.1896 4.5369 3.9094 4.0145 5.5398 6.5735 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