Gaussian 09 GINC-KIMIK2021 CBGUSER 000250460 EM64L-G09RevD.01 10-Feb-2018 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 114.081 0 1 AuxInfo=1/0/N:9,6,4,7,5,3,8,2,1/CRV:7.3,8.2/rA:22ON2CCCCCC3CHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s6;s2s5s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14490.inp" -scrdir="/scratch/" chk=000250460.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 000250460 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 2 22 8 4 5 9 10 6 11 12 8 13 14 7 15 16 8 17 18 19 20 21 1.3987 1.0115 1.3024 1.5418 1.5442 1.5312 1.1189 1.5334 1.1061 1.1057 1.5093 1.1101 1.1095 1.534 1.1064 1.1083 1.5072 1.1095 1.1115 1.0955 1.0958 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 4 4 4 5 5 9 3 3 3 6 6 11 3 3 3 8 8 13 4 4 4 7 7 15 6 6 6 8 8 17 2 2 5 3 3 3 19 19 20 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 22 8 5 9 10 9 10 10 6 11 12 11 12 12 8 13 14 13 14 14 7 15 16 15 16 16 8 17 18 17 18 18 5 7 7 19 20 21 20 21 21 102.2422 113.7093 110.3599 110.8888 108.5135 110.2675 108.0864 108.645 110.8547 110.0694 109.9081 110.0558 109.9106 105.9264 110.8244 109.8961 110.4537 111.2747 108.5995 105.6652 111.6594 110.049 109.8799 109.6209 109.4837 105.9876 111.18 110.4705 110.0571 108.8648 110.3979 105.7248 116.7281 126.5615 116.7028 112.0269 111.2751 111.4267 107.307 107.3542 107.1967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D57 D58 D59 D60 22 1 1 5 5 5 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 4 4 4 5 5 5 10 10 10 3 3 3 11 11 11 12 12 12 3 3 13 13 14 14 4 4 4 15 15 15 16 16 16 6 6 17 17 18 18 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 2 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 5 7 6 11 12 6 11 12 6 11 12 8 13 14 8 13 14 8 13 14 19 20 21 19 20 21 19 20 21 7 15 16 7 15 16 7 15 16 2 7 2 7 2 7 8 17 18 8 17 18 8 17 18 2 5 2 5 2 5 -179.0641 -178.9245 0.03 58.0153 -63.9822 179.721 -179.4978 58.5047 -57.7921 -60.245 177.7575 61.4608 -53.2565 -176.6576 67.1453 -176.1072 60.4916 -55.7054 65.2651 -58.1361 -174.3331 -60.584 59.5431 179.1231 61.9566 -177.9163 -58.3363 -179.7578 -59.6307 59.9493 -57.2281 -179.2025 64.455 64.7774 -57.197 -173.5396 -178.9323 59.0933 -57.2493 -130.5889 50.3512 -7.985 172.955 107.9127 -71.1472 51.1922 -69.7903 173.8341 173.4128 52.4303 -63.9453 -70.7194 168.2981 51.9225 131.9917 -49.0537 -106.0875 72.8672 9.5466 -171.4987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 132 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 22 22 22 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= 3240 NPrTT= 16159 LenC2= 3147 LenP2D= 11427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 1.93D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00307 0.00358 0.00503 0.00544 0.01111 0.01424 0.02181 0.02565 0.03845 0.04005 0.04286 0.04549 0.04812 0.05002 0.05305 0.05473 0.05529 0.05564 0.06068 0.06181 0.07358 0.08162 0.08183 0.08893 0.09033 0.09307 0.09829 0.12164 0.14130 0.15304 0.16006 0.16070 0.16127 0.16628 0.17866 0.21148 0.22191 0.27031 0.27336 0.27556 0.28329 0.29094 0.29933 0.31304 0.31408 0.32158 0.32629 0.32636 0.32672 0.32724 0.32862 0.33011 0.33085 0.33525 0.34146 0.34334 0.34873 0.45978 0.48642 0.72814 RFO step: Lambda=-3.26833385D-07. 1 2 3 0.00168466 0.00000175 0.00000000 0.00000107 0.00000017 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 D57 D58 D59 D60 2.80649 1.87345 2.48504 2.92974 2.94233 2.91552 2.09972 2.92155 2.09987 2.09346 2.86820 2.08761 2.10067 2.93752 2.09143 2.09393 2.86354 2.09761 2.08234 2.09223 2.08970 2.08986 1.76662 1.94015 1.91871 1.95376 1.88250 1.93340 1.87830 1.89472 1.95386 1.89979 1.91439 1.91136 1.92004 1.86202 1.94735 1.93734 1.88769 1.91421 1.89952 1.87576 1.95157 1.92597 1.90935 1.90684 1.90175 1.86623 1.92501 1.89991 1.94319 1.89107 1.92463 1.87853 2.02406 2.21731 2.04154 1.93389 1.93988 1.94316 1.88077 1.88090 1.88268 -3.12691 3.14027 0.02468 0.98121 -1.13421 3.11770 3.13783 1.02242 -1.00886 -1.06210 3.10567 1.07439 -0.90666 -3.04747 1.18200 -3.07513 1.06725 -0.98647 1.13927 -1.00153 -3.05525 -1.06669 1.02406 3.12343 1.08165 -3.11079 -1.01142 3.14045 -1.05199 1.04738 -0.98890 -3.11514 1.11945 1.11982 -1.00642 -3.05502 -3.12217 1.03477 -1.01382 -2.22743 0.89087 -0.07345 3.04485 1.97410 -1.19079 0.89331 -1.17929 3.03581 3.03051 0.95792 -1.11017 -1.21945 2.99114 0.92305 2.24544 -0.86991 -1.95975 1.20808 0.09211 -3.02324 -0.00016 -0.00021 0.00017 0.00002 0.00005 0.00003 -0.00003 0.00003 0.00004 0.00001 0.00000 -0.00002 0.00002 0.00008 -0.00001 0.00001 0.00011 0.00002 -0.00006 0.00008 0.00007 0.00006 0.00010 0.00007 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00003 0.00000 -0.00004 -0.00003 0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00002 -0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00003 0.00003 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00003 0.00000 0.00001 0.00000 -0.00003 -0.00003 0.00000 -0.00001 -0.00028 -0.00036 0.00005 -0.00005 0.00002 -0.00010 0.00001 -0.00001 0.00011 0.00003 -0.00004 0.00000 0.00000 0.00005 0.00001 0.00008 0.00018 0.00003 -0.00010 0.00016 0.00012 0.00013 0.00001 0.00040 0.00005 -0.00010 0.00012 -0.00001 -0.00013 0.00009 -0.00006 0.00009 -0.00012 0.00001 0.00006 0.00002 -0.00016 -0.00010 0.00020 0.00002 -0.00002 0.00008 -0.00007 -0.00004 0.00008 0.00003 0.00002 -0.00001 -0.00011 -0.00011 0.00001 0.00004 0.00022 -0.00004 0.00012 0.00031 -0.00044 0.00005 -0.00011 -0.00006 0.00006 0.00006 0.00001 -0.00027 -0.00042 0.00012 -0.00008 -0.00012 -0.00013 -0.00014 -0.00017 -0.00019 -0.00001 -0.00005 -0.00006 -0.00047 -0.00031 -0.00047 -0.00037 -0.00020 -0.00036 -0.00039 -0.00022 -0.00038 -0.00003 0.00000 -0.00011 -0.00006 -0.00002 -0.00013 -0.00017 -0.00014 -0.00024 0.00010 0.00013 0.00013 0.00018 0.00022 0.00021 0.00025 0.00029 0.00028 0.00136 0.00089 0.00113 0.00066 0.00122 0.00075 0.00049 0.00058 0.00070 0.00042 0.00050 0.00062 0.00043 0.00051 0.00063 -0.00148 -0.00094 -0.00165 -0.00112 -0.00156 -0.00103 -0.00039 -0.00007 0.00004 0.00016 0.00019 0.00015 -0.00007 0.00013 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00017 -0.00002 -0.00003 0.00005 0.00002 -0.00004 0.00006 0.00007 0.00004 0.00059 -0.00023 0.00001 0.00011 -0.00010 0.00005 -0.00012 0.00004 0.00029 -0.00022 -0.00001 -0.00016 -0.00003 0.00011 -0.00017 0.00004 -0.00033 0.00005 0.00008 0.00035 -0.00013 0.00005 0.00002 -0.00019 0.00004 0.00023 -0.00047 -0.00018 0.00017 -0.00019 0.00015 0.00053 0.00033 -0.00015 -0.00020 -0.00013 0.00002 0.00007 0.00001 -0.00001 0.00006 -0.00087 -0.00030 0.00011 -0.00073 -0.00056 -0.00057 -0.00058 -0.00042 -0.00043 -0.00053 -0.00037 -0.00038 0.00016 0.00020 -0.00005 -0.00001 0.00002 -0.00022 -0.00001 0.00002 -0.00022 -0.00034 -0.00041 -0.00028 -0.00022 -0.00029 -0.00016 -0.00031 -0.00038 -0.00025 0.00020 0.00050 0.00018 0.00001 0.00030 -0.00001 0.00003 0.00033 0.00001 0.00156 0.00119 0.00152 0.00115 0.00201 0.00165 0.00078 0.00140 0.00076 0.00063 0.00125 0.00061 0.00081 0.00143 0.00080 -0.00202 -0.00162 -0.00263 -0.00223 -0.00202 -0.00162 -0.00067 -0.00043 0.00009 0.00010 0.00021 0.00004 -0.00006 0.00012 0.00012 0.00003 -0.00005 -0.00002 0.00000 0.00022 -0.00001 0.00005 0.00023 0.00006 -0.00014 0.00021 0.00019 0.00017 0.00061 0.00018 0.00005 0.00001 0.00002 0.00003 -0.00025 0.00013 0.00023 -0.00012 -0.00013 -0.00015 0.00003 0.00014 -0.00034 -0.00007 -0.00012 0.00007 0.00006 0.00043 -0.00020 0.00001 0.00009 -0.00016 0.00006 0.00021 -0.00058 -0.00028 0.00018 -0.00015 0.00037 0.00048 0.00045 0.00016 -0.00064 -0.00009 -0.00009 0.00001 0.00007 0.00005 0.00006 -0.00113 -0.00071 0.00023 -0.00080 -0.00068 -0.00070 -0.00072 -0.00059 -0.00061 -0.00055 -0.00042 -0.00044 -0.00031 -0.00011 -0.00051 -0.00038 -0.00018 -0.00058 -0.00040 -0.00020 -0.00060 -0.00037 -0.00041 -0.00039 -0.00028 -0.00031 -0.00029 -0.00048 -0.00052 -0.00049 0.00030 0.00063 0.00031 0.00019 0.00052 0.00020 0.00029 0.00062 0.00029 0.00292 0.00209 0.00265 0.00182 0.00324 0.00240 0.00127 0.00198 0.00146 0.00105 0.00175 0.00123 0.00124 0.00195 0.00143 -0.00350 -0.00256 -0.00428 -0.00334 -0.00358 -0.00264 2.80582 1.87302 2.48513 2.92985 2.94254 2.91557 2.09966 2.92166 2.09999 2.09349 2.86814 2.08759 2.10067 2.93774 2.09142 2.09398 2.86378 2.09767 2.08220 2.09244 2.08989 2.09004 1.76723 1.94033 1.91877 1.95377 1.88252 1.93343 1.87805 1.89485 1.95409 1.89966 1.91426 1.91120 1.92007 1.86216 1.94701 1.93727 1.88757 1.91428 1.89958 1.87619 1.95137 1.92599 1.90944 1.90668 1.90181 1.86644 1.92442 1.89963 1.94337 1.89092 1.92500 1.87901 2.02451 2.21748 2.04091 1.93381 1.93979 1.94316 1.88084 1.88095 1.88274 -3.12804 3.13955 0.02491 0.98040 -1.13488 3.11700 3.13711 1.02182 -1.00948 -1.06265 3.10525 1.07395 -0.90697 -3.04757 1.18148 -3.07551 1.06707 -0.98705 1.13887 -1.00173 -3.05586 -1.06706 1.02365 3.12304 1.08137 -3.11110 -1.01171 3.13996 -1.05251 1.04688 -0.98860 -3.11451 1.11976 1.12001 -1.00590 -3.05482 -3.12188 1.03539 -1.01353 -2.22451 0.89295 -0.07079 3.04667 1.97734 -1.18839 0.89458 -1.17731 3.03727 3.03156 0.95967 -1.10894 -1.21821 2.99309 0.92448 2.24194 -0.87247 -1.96404 1.20473 0.08853 -3.02589 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000206 0.000038 0.007772 0.001685 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.740378e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 2 22 8 4 5 9 10 6 11 12 8 13 14 7 15 16 8 17 18 19 20 21 1.4851 0.9914 1.315 1.5504 1.557 1.5428 1.1111 1.546 1.1112 1.1078 1.5178 1.1047 1.1116 1.5545 1.1067 1.1081 1.5153 1.11 1.1019 1.1072 1.1058 1.1059 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 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 2 1 4 4 4 5 5 9 3 3 3 6 6 11 3 3 3 8 8 13 4 4 4 7 7 15 6 6 6 8 8 17 2 2 5 3 3 3 19 19 20 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 22 8 5 9 10 9 10 10 6 11 12 11 12 12 8 13 14 13 14 14 7 15 16 15 16 16 8 17 18 17 18 18 5 7 7 19 20 21 20 21 21 101.22 111.1622 109.9342 111.9422 107.8595 110.7757 107.6185 108.5594 111.9478 108.8497 109.6865 109.5126 110.0101 106.6861 111.575 111.0014 108.1566 109.6764 108.8344 107.4732 111.8168 110.3501 109.3977 109.254 108.9625 106.9272 110.2947 108.8569 111.3366 108.3504 110.2731 107.632 115.9699 127.0425 116.9719 110.8039 111.1472 111.3347 107.7603 107.7675 107.8697 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D56 D57 D58 D59 22 1 1 5 5 5 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 4 4 4 5 5 5 10 10 10 3 3 3 11 11 11 12 12 12 3 3 13 13 14 14 4 4 4 15 15 15 16 16 16 6 6 17 17 18 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 2 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 5 7 6 11 12 6 11 12 6 11 12 8 13 14 8 13 14 8 13 14 19 20 21 19 20 21 19 20 21 7 15 16 7 15 16 7 15 16 2 7 2 7 2 7 8 17 18 8 17 18 8 17 18 2 5 2 5 2 -179.1587 179.924 1.4143 56.2191 -64.9852 178.631 179.7844 58.5801 -57.8037 -60.8538 177.9418 61.5581 -51.9479 -174.6069 67.7235 -176.1919 61.149 -56.5206 65.2754 -57.3836 -175.0532 -61.1167 58.6744 178.9591 61.9739 -178.235 -57.9503 179.9344 -60.2745 60.0102 -56.66 -178.4845 64.1395 64.1607 -57.6638 -175.0397 -178.8873 59.2882 -58.0877 -127.6224 51.0429 -4.2081 174.4572 113.1075 -68.2272 51.1829 -67.5682 173.9392 173.6356 54.8845 -63.6081 -69.8693 171.3796 52.887 128.6544 -49.8422 -112.2857 69.2177 5.2775 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 114.081 AuxInfo=1/0/N:9,6,4,7,5,3,8,2,1/CRV:7.3,8.2/rA:22ON2CCCCCC3CHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s6;s2s5s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.398727 0.000000 4.657966 3.551285 0.000000 4.947210 4.162723 1.541775 0.000000 3.657794 2.396312 1.544175 2.533410 0.000000 4.009989 3.632104 2.532139 1.533416 2.973497 0.000000 2.763470 2.511214 2.983139 2.537912 2.567861 1.534022 0.000000 2.262203 1.302368 2.513877 2.913618 1.509305 2.509065 1.507158 0.000000 6.040608 4.811327 1.531250 2.530877 2.523362 3.890491 4.402935 3.862012 0.000000 4.594856 3.568617 1.118861 2.173571 2.170039 2.763678 3.334357 2.785916 2.166112 0.000000 5.389437 4.599562 2.184253 1.106106 2.810760 2.176730 2.827509 3.301089 2.767800 3.096912 0.000000 5.874643 5.130659 2.181864 1.105675 3.495167 2.174550 3.494062 3.934076 2.759442 2.514255 1.765552 0.000000 3.898586 2.505822 2.187130 3.497862 1.110104 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6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13246 0.85930 0.95843 0.93450 0.94722 1.13831 1.31543 0.22938 0.39180 0.52079 1.16010 0.82988 0.92282 0.77320 0.80908 1.09351 0.90471 0.01561 0.25961 0.29088 1.17433 0.81418 0.72570 0.53153 0.85898 0.86027 0.89352 -0.01223 0.01491 0.14289 1.17429 0.81422 0.72401 0.62352 0.88401 0.86980 0.90958 0.12867 0.09459 0.19593 1.17426 0.81415 0.72446 0.65671 0.86397 0.91045 0.90612 0.08824 0.18199 0.19976 1.17428 0.81424 0.72353 0.62293 0.85587 0.90196 0.90512 0.04617 0.17258 0.19354 1.17421 0.81423 0.72170 0.64747 0.92301 0.86310 0.90798 0.16626 0.11151 0.19652 1.17442 0.81401 0.76860 0.35297 0.88272 0.89787 0.77143 -0.05217 0.04949 0.19030 1.17423 0.81428 0.72590 0.70051 0.88660 0.91525 0.91997 0.16343 0.22147 0.23199 0.51255 0.27410 0.51404 0.29441 0.51567 0.27572 0.50935 0.25975 0.50998 0.28332 0.51521 0.27766 0.51334 0.27615 0.50875 0.27328 0.50701 0.23571 0.51474 0.27227 0.51508 0.26511 0.51508 0.26489 0.47514 0.15241 -0.7115 -0.4689 -0.0333 0.8527 -52.0078 -55.7767 -54.6556 1.9456 1.5669 0.6910 2.1389 -1.6300 -0.5089 1.9456 1.5669 0.6910 50.8240 0.8048 0.4449 6.6481 16.5683 11.2692 5.3405 0.7861 1.2475 3.5895 -1055.2020 -496.5708 -122.8356 89.8992 39.8735 -6.2239 2.0477 5.2089 -1.7760 -272.2243 -218.1199 -105.1759 11.6071 2.1874 1.7795 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.081 AuxInfo=1/0/N:9,6,4,7,5,3,8,2,1/CRV:7.3,8.2/rA:22ON2CCCCCC3CHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s6;s2s5s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.485132 0.000000 4.719221 3.562670 0.000000 4.972298 4.170574 1.550353 0.000000 3.726803 2.404370 1.557013 2.544384 0.000000 4.002621 3.639055 2.566218 1.546016 2.989176 0.000000 2.769762 2.535018 3.029281 2.567648 2.585761 1.554470 0.000000 2.311926 1.315025 2.542824 2.927394 1.517785 2.519246 1.515322 0.000000 6.123278 4.834704 1.542828 2.563494 2.551231 3.940029 4.459229 3.901841 0.000000 4.635923 3.557052 1.111123 2.166748 2.169370 2.791642 3.376378 2.805865 2.169373 0.000000 5.424277 4.615218 2.179808 1.111202 2.810919 2.184620 2.843672 3.306707 2.786462 3.083882 0.000000 5.887236 5.130974 2.188151 1.107813 3.508155 2.188501 3.526192 3.948661 2.792048 2.506549 1.780149 0.000000 3.946260 2.471029 2.208525 3.512645 1.104714 3.975565 3.513322 2.157125 2.821291 2.499673 3.836810 4.362850 0.000000 4.308913 3.081511 2.176856 2.826187 1.111628 3.426818 2.906969 2.151457 2.742496 3.079359 2.637284 3.826272 1.787055 0.000000 4.700900 4.565910 3.525574 2.192047 3.992093 1.106737 2.185374 3.470066 4.749211 3.804413 2.512072 2.528427 5.024744 4.253033 0.000000 3.945641 3.687686 2.840171 2.180795 3.401302 1.108060 2.182564 2.836747 4.260368 2.610622 3.097195 2.506796 4.201095 4.103349 1.779543 0.000000 3.427876 3.179613 3.475614 2.863906 2.906401 2.182628 1.110009 2.141825 4.694786 4.093404 2.692154 3.860664 3.894668 2.790317 2.474381 3.089678 0.000000 2.301832 2.691073 4.006189 3.527625 3.515696 2.208414 1.101927 2.160459 5.490178 4.158771 3.868150 4.370075 4.306142 3.904044 2.564337 2.492995 1.785316 0.000000 6.502926 5.225564 2.195336 2.833456 2.822483 4.264591 4.647493 4.204797 1.107160 3.099008 2.600508 3.162720 3.206346 2.553672 4.943046 4.823266 4.617735 5.737356 0.000000 6.901140 5.694659 2.198670 2.818759 3.522026 4.259178 5.092904 4.730825 1.105820 2.522866 3.137521 2.592331 3.829637 3.772316 4.941090 4.460973 5.381509 6.087245 1.787614 0.000000 6.314522 4.917061 2.201103 3.530503 2.797531 4.760395 5.089090 4.230838 1.105909 2.523999 3.807573 3.807057 2.615449 3.075321 5.669215 4.960871 5.387311 6.071081 1.787768 1.787846 0.000000 0.991387 1.939441 5.402881 5.829452 4.340933 4.930682 3.740451 3.077142 6.736503 5.227663 6.311341 6.729470 4.330392 4.952959 5.665169 4.781733 4.376381 3.282512 7.159967 7.540568 6.788093 0.000000 2.8875583 1.0514101 0.8270945 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= 115 115 115 115 115 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 3240 NPrTT= 16159 LenC2= 3146 LenP2D= 11410. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 1.94D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 115 115 115 115 115 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -403.722713680294 -403.771570021130 -0.048856340836 -403.905920346029 -0.134350324898 -403.905502271138 0.000418074891 -403.933901718124 -0.028399446986 -403.934699749450 -0.000798031326 -403.934766943975 -0.000067194525 -403.934774905481 -0.000007961507 -403.934663822364 0.000111083117 -403.934663957562 -0.000000135197 -403.934663946233 0.000000011329 -403.934663974642 -0.000000028409 -403.934663982461 -0.000000007819 -403.934663982498 -0.000000000037 -403.934663982512 -0.000000000014 -403.934663982504 0.000000000007 -403.934663983 16 4.021576034255e+02 -1.876881503001e+03 6.030536834512e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24075798. IVT= 60354 IEndB= 60354 NGot= 939524096 MDV= 916435452 LenX= 916435452 LenY= 916421555 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.79915152e-01 -1.84468334e-01 -1.31086877e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.046766687 -0.006826605 0.009183242 -0.025149550 0.030335130 0.000924618 -0.005385455 0.000484937 -0.000510359 -0.001801678 -0.002152194 0.005217321 0.002047005 0.007511212 0.002059657 -0.003157146 -0.009280833 0.001512899 0.015379142 -0.006441707 -0.000618843 -0.006405660 -0.002042691 -0.005218702 -0.002009995 0.002102391 0.004174225 -0.000312453 -0.000851219 -0.004918465 0.000526676 0.001552303 -0.003082781 -0.001307103 -0.000190779 0.001437163 0.003366357 -0.003408207 0.000226190 -0.003338792 -0.002796761 -0.001021418 0.000690806 -0.000765706 -0.000677469 -0.000206249 0.001525581 -0.000016209 -0.002728590 0.000285948 -0.000502101 -0.003043358 0.003297028 -0.001108673 -0.000037249 -0.001220913 -0.007578203 -0.004969914 -0.003393459 0.003584614 0.000470443 0.006804356 0.001754997 -0.009393924 -0.014527810 -0.004821702 0.046766687 0.008767528 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -403.940128015365 -403.940145977003 -0.000017961638 -403.940145990957 -0.000000013954 -403.940146036821 -0.000000045864 -403.940146044345 -0.000000007524 -403.940146047579 -0.000000003234 -403.940146047598 -0.000000000019 -403.940146047597 0.000000000000 -403.940146048 8 4.018753202239e+02 -1.868331249538e+03 5.989503295567e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24075100. IVT= 60354 IEndB= 60354 NGot= 939524096 MDV= 916435452 LenX= 916435452 LenY= 916421555 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= 6786 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 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 -18.782953 -14.034355 -9.933794 -9.904320 -9.897839 -9.896607 -9.896085 -9.891715 -9.883115 -0.957961 -0.796850 -0.739205 -0.689520 -0.638559 -0.612585 -0.542889 -0.511448 -0.479024 -0.438807 -0.414999 -0.400825 -0.384917 -0.376622 -0.364499 -0.350253 -0.341178 -0.327930 -0.316332 -0.312297 -0.295160 -0.281220 -0.274886 -0.269662 -0.216362 -0.201908 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-0.15842 0.60293 0.26997 -1.75586 0.60720 -0.05993 -0.16890 0.06346 0.12202 0.03014 0.10978 0.05555 -0.04466 0.00409 -0.08096 -0.11258 -0.07943 -0.08896 0.19084 0.18861 -0.20042 0.09715 -0.19075 -0.08725 -0.01201 -0.00435 0.00232 0.00672 -0.01016 -0.00076 -0.00915 0.01305 -0.05419 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13253 0.85927 0.96292 0.93800 0.94072 1.11943 1.31336 0.25567 0.39589 0.53293 1.16029 0.82971 0.93367 0.81333 0.79062 1.04673 0.90366 0.04968 0.25903 0.29519 1.17436 0.81418 0.72567 0.53800 0.85178 0.85523 0.89660 -0.01043 0.01500 0.15191 1.17431 0.81423 0.72352 0.63120 0.87955 0.86524 0.90806 0.12896 0.09377 0.19313 1.17427 0.81415 0.72471 0.66449 0.85636 0.91280 0.90512 0.08576 0.18120 0.20039 1.17431 0.81425 0.72328 0.63192 0.84792 0.89902 0.90395 0.04834 0.17119 0.19278 1.17423 0.81422 0.72261 0.65623 0.92685 0.85404 0.90482 0.16947 0.10719 0.18517 1.17448 0.81399 0.77284 0.36118 0.87772 0.89741 0.75518 -0.05792 0.03711 0.18363 1.17426 0.81430 0.72453 0.70917 0.87931 0.91006 0.91415 0.16084 0.21987 0.22703 0.51555 0.26997 0.51215 0.30278 0.51436 0.27696 0.51102 0.25557 0.50867 0.28783 0.51449 0.27785 0.51311 0.27666 0.50840 0.28030 0.50915 0.22327 0.51016 0.28250 0.51072 0.27247 0.51076 0.27125 0.48687 0.15007 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 O N C C C C C C C H H H H H H H H H H H H H -0.450711 -0.081903 -0.012297 -0.411985 -0.519264 -0.406953 -0.514856 0.184380 -0.733530 0.214479 0.185078 0.208676 0.233409 0.203506 0.207655 0.210235 0.211304 0.267577 0.207338 0.216812 0.217991 0.363057 0.00000 -4.66679763e-01 -2.11861875e-01 -2.94197732e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1862 -0.5385 -0.0748 1.3048 -53.2561 -55.7548 -54.6929 1.4637 1.5612 0.7188 1.3119 -1.1869 -0.1250 1.4637 1.5612 0.7188 45.3991 0.0027 0.0640 5.5013 14.6919 12.2038 5.1019 0.6194 1.0178 3.7051 -1088.1094 -496.8600 -126.3163 87.2013 40.2888 -3.6173 1.6627 3.4568 -1.9535 -280.0575 -221.3804 -106.5493 12.1159 0.5314 3.7180 0 -403.940146 6.529E-9 7.793E-5 0.97533,-0.8824138,-0.0929162,1.0882451,1.1606847,0.5344364 C01 [X(C7H13N1O1)] -0.4666798 -0.2118619 -0.0294198 @ -0.000012462 0.000345236 0.000065596 0.000241387 -0.000070857 0.000095819 -0.000069154 -0.000009239 0.000038362 -0.000005162 -0.000032993 0.000029569 0.000052795 0.000062978 -0.000052958 -0.000030774 -0.000077465 0.000053880 0.000211193 -0.000130772 -0.000039142 -0.000165249 0.000087085 -0.000029597 -0.000000807 -0.000001563 0.000026541 0.000002573 -0.000010840 -0.000029225 0.000018377 0.000002330 -0.000047995 0.000013597 -0.000008241 0.000022002 0.000007962 -0.000023253 0.000016624 -0.000047589 -0.000055969 -0.000007985 0.000031096 0.000016774 -0.000025774 0.000009051 0.000028479 0.000013726 -0.000058449 0.000033194 -0.000017691 -0.000039076 0.000049658 -0.000004551 -0.000009857 -0.000032289 -0.000086142 -0.000043662 -0.000067942 0.000036158 -0.000004514 0.000040967 0.000013790 -0.000101274 -0.000145276 -0.000071005 114.081 AuxInfo=1/0/N:9,6,4,7,5,3,8,2,1/CRV:7.3,8.2/rA:22ON2CCCCCC3CHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s6;s2s5s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000250460 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C7H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 114.081 0 1 AuxInfo=1/0/N:9,6,4,7,5,3,8,2,1/CRV:7.3,8.2/rA:22ON2CCCCCC3CHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s6;s2s5s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14959.inp" -scrdir="/scratch/" chk=000250460-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 000250460 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 (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| 0.000348 0.000077 0.012508 0.003720 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.272467e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 463.5654563823 116 268 116 35 35 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 22 22 22 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 0 114.081 AuxInfo=1/0/N:9,6,4,7,5,3,8,2,1/CRV:7.3,8.2/rA:22ON2CCCCCC3CHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s6;s2s5s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.485131 0.000000 4.719221 3.562670 0.000000 4.972299 4.170575 1.550354 0.000000 3.726803 2.404370 1.557013 2.544385 0.000000 4.002622 3.639054 2.566218 1.546016 2.989176 0.000000 2.769763 2.535018 3.029281 2.567648 2.585760 1.554469 0.000000 2.311926 1.315026 2.542824 2.927394 1.517785 2.519245 1.515322 0.000000 6.123279 4.834704 1.542828 2.563494 2.551232 3.940029 4.459229 3.901841 0.000000 4.635923 3.557052 1.111123 2.166748 2.169370 2.791642 3.376377 2.805864 2.169373 0.000000 5.424277 4.615219 2.179808 1.111202 2.810919 2.184619 2.843671 3.306707 2.786462 3.083881 0.000000 5.887236 5.130974 2.188151 1.107812 3.508156 2.188501 3.526192 3.948660 2.792048 2.506548 1.780149 0.000000 3.946261 2.471030 2.208524 3.512645 1.104714 3.975565 3.513322 2.157126 2.821291 2.499673 3.836810 4.362850 0.000000 4.308913 3.081512 2.176857 2.826188 1.111629 3.426818 2.906968 2.151457 2.742497 3.079359 2.637284 3.826272 1.787056 0.000000 4.700900 4.565909 3.525574 2.192048 3.992093 1.106737 2.185374 3.470065 4.749211 3.804412 2.512072 2.528427 5.024744 4.253033 0.000000 3.945642 3.687686 2.840171 2.180795 3.401302 1.108060 2.182564 2.836746 4.260368 2.610621 3.097194 2.506796 4.201095 4.103349 1.779542 0.000000 3.427876 3.179613 3.475614 2.863907 2.906401 2.182628 1.110009 2.141825 4.694786 4.093404 2.692155 3.860664 3.894668 2.790317 2.474381 3.089678 0.000000 2.301832 2.691073 4.006188 3.527625 3.515696 2.208414 1.101928 2.160459 5.490178 4.158770 3.868150 4.370074 4.306142 3.904044 2.564336 2.492995 1.785316 0.000000 6.502926 5.225564 2.195335 2.833456 2.822483 4.264591 4.647493 4.204796 1.107161 3.099008 2.600508 3.162720 3.206346 2.553672 4.943046 4.823266 4.617735 5.737356 0.000000 6.901140 5.694659 2.198670 2.818759 3.522026 4.259178 5.092904 4.730825 1.105820 2.522866 3.137521 2.592332 3.829637 3.772317 4.941090 4.460973 5.381509 6.087245 1.787614 0.000000 6.314522 4.917061 2.201103 3.530503 2.797531 4.760395 5.089089 4.230837 1.105908 2.523999 3.807573 3.807057 2.615449 3.075322 5.669214 4.960871 5.387311 6.071081 1.787768 1.787846 0.000000 0.991387 1.939441 5.402881 5.829452 4.340932 4.930681 3.740451 3.077142 6.736503 5.227663 6.311341 6.729470 4.330392 4.952959 5.665167 4.781733 4.376381 3.282512 7.159966 7.540568 6.788092 0.000000 C7H13NO 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 0 114.081 AuxInfo=1/0/N:9,6,4,7,5,3,8,2,1/CRV:7.3,8.2/rA:22ON2CCCCCC3CHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s6;s2s5s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.8875587 1.0514100 0.8270945 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= 3240 NPrTT= 16159 LenC2= 3146 LenP2D= 11410. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 1.94D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 115 115 115 115 115 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -403.736454651763 -403.778138562270 -0.041683910507 -403.903908201522 -0.125769639252 -403.910967489949 -0.007059288427 -403.939259868192 -0.028292378244 -403.940043796767 -0.000783928574 -403.940180901926 -0.000137105160 -403.940193007589 -0.000012105663 -403.940144671392 0.000048336196 -403.940144740207 -0.000000068815 -403.940144767979 -0.000000027772 -403.940144784748 -0.000000016769 -403.940144795992 -0.000000011245 -403.940144796139 -0.000000000147 -403.940144796167 -0.000000000028 -403.940144796159 0.000000000008 -403.940144796 16 4.018753343489e+02 -1.868331268931e+03 5.989503334040e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24075296. IVT= 60550 IEndB= 60550 NGot= 939524096 MDV= 916435256 LenX= 916435256 LenY= 916421359 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= 6786 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24075775. 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 4.11D-15 1.45D-09 XBig12= 1.44D+02 8.06D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.11D-15 1.45D-09 XBig12= 4.78D+01 2.50D+00. 66 vectors produced by pass 2 Test12= 4.11D-15 1.45D-09 XBig12= 8.63D-02 3.90D-02. 66 vectors produced by pass 3 Test12= 4.11D-15 1.45D-09 XBig12= 3.00D-05 5.39D-04. 29 vectors produced by pass 4 Test12= 4.11D-15 1.45D-09 XBig12= 9.98D-10 3.46D-06. 3 vectors produced by pass 5 Test12= 4.11D-15 1.45D-09 XBig12= 3.49D-14 1.81D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 296 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 85.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 110.590 -3.378 82.436 -5.277 2.019 64.733 178.895 -13.144 132.546 -18.122 7.659 113.748 (Enter /mnt/data/applications/G09/g09/l716.exe) PT583.100S 2018-02-10T13:22:33.000+01:00 -18.78295 -14.03436 -9.93379 -9.90432 -9.89784 -9.89661 -9.89608 -9.89171 -9.88311 -0.95796 -0.79685 -0.73920 -0.68952 -0.63856 -0.61259 -0.54289 -0.51145 -0.47902 -0.43881 -0.41500 -0.40083 -0.38492 -0.37662 -0.36450 -0.35025 -0.34118 -0.32793 -0.31633 -0.31230 -0.29516 -0.28122 -0.27489 -0.26966 -0.21636 -0.20191 -0.02987 0.02747 0.08076 0.08755 0.09793 0.10732 0.12219 0.12605 0.13730 0.14855 0.15144 0.16751 0.17714 0.17967 0.18149 0.18920 0.19957 0.20638 0.21941 0.22900 0.24969 0.25443 0.25982 0.28753 0.29501 0.31510 0.31578 0.33808 0.35234 0.35978 0.37383 0.38635 0.41465 0.42373 0.43415 0.44937 0.45629 0.49365 0.50609 0.51648 0.52943 0.55626 0.56606 0.59574 0.61918 0.66018 0.70129 0.71565 0.72493 0.81466 0.83182 0.87486 0.93081 0.95168 0.99372 0.99660 1.00272 1.03200 1.05283 1.06608 1.08209 1.13266 1.15807 1.17235 1.20410 1.21901 1.24932 1.29683 1.37461 1.42424 1.45123 1.58849 22.42551 22.56828 22.59715 22.65041 22.65849 22.67123 22.68641 31.49430 41.44870 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 O N C C C C C C C H H H H H H H H H H H H H -0.450712 -0.081903 -0.012252 -0.411988 -0.519302 -0.406968 -0.514835 0.184388 -0.733538 0.214471 0.185080 0.208675 0.233416 0.203513 0.207656 0.210236 0.211293 0.267574 0.207337 0.216812 0.217991 0.363057 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O N C C C C C C C -0.087655 -0.081903 0.202219 -0.018234 -0.082373 0.010924 -0.035968 0.184388 -0.091398 0.00000 -4.66974513e-01 2.12115148e-01 2.20130560e-02 1.10589782e+02 -3.37798335e+00 8.24362100e+01 -5.27662788e+00 2.01906873e+00 6.47334776e+01 -12.0030 -5.8788 -0.0006 0.0005 0.0005 24.0523 74.5300 120.1127 210.5728 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 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