Gaussian 09 GINC-KIMIK2121 CBGUSER 000117326 EM64L-G09RevD.01 21-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 90.0596 0 1 AuxInfo=1/0/N:6,7,4,5,3,2,1/E:(1,2)/rA:20ONCCCCCHHHHHHHHHHHHH/rB:;;s2s3;s1s3;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6540.inp" -scrdir="/scratch/" chk=000117326.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000117326 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 14 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 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 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 (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 1 1 2 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 7 5 20 4 18 19 4 5 6 7 8 9 10 11 12 13 14 15 16 17 1.422 0.9719 1.4605 1.018 1.0179 1.553 1.5453 1.5403 1.5433 1.096 1.0968 1.0964 1.0947 1.0958 1.0952 1.0963 1.0963 1.0958 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 18 4 4 4 5 5 6 2 2 2 3 3 8 1 1 1 3 3 10 3 3 3 12 12 13 3 3 3 15 15 16 1 2 2 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 20 18 19 19 5 6 7 6 7 7 3 8 9 8 9 9 3 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 107.8003 110.3124 110.269 106.5404 111.7625 110.9565 107.7312 108.7293 109.3096 108.2774 113.9084 108.3825 107.794 110.4723 109.7152 106.2518 111.0051 108.1256 107.7981 111.2461 111.5576 106.9209 111.178 111.9286 110.9146 107.9933 107.5785 107.0406 110.9382 111.2055 111.8574 107.5397 107.2155 107.8798 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 18 18 18 19 19 19 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 1 1 1 2 2 2 2 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 3 3 3 3 3 3 3 3 3 5 5 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 3 10 11 3 8 9 3 8 9 2 8 9 2 8 9 2 8 9 1 10 11 1 10 11 1 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 73.4609 -48.8239 -164.084 59.2979 -177.3025 -62.6961 -58.1089 65.2907 179.8971 62.9711 -59.2861 -176.1012 -58.571 179.1718 62.3567 -176.9329 60.8099 -56.0052 57.3281 177.7812 -62.9197 -179.8525 -59.3993 59.8997 -61.8383 58.6149 177.9139 -53.1483 67.7214 -172.8042 -176.452 -55.5823 63.8921 64.8825 -174.2478 -54.7734 64.0258 -176.3333 -55.6388 -174.3407 -54.6997 65.9948 -56.0438 63.5971 -175.7083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 120 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2346 NPrTT= 11511 LenC2= 2319 LenP2D= 8706. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 4.60D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00213 0.00276 0.00368 0.00498 0.00647 0.00771 0.03535 0.04365 0.04610 0.04774 0.05232 0.05258 0.05368 0.05423 0.05468 0.05628 0.06012 0.09876 0.11274 0.12527 0.13654 0.14202 0.14809 0.15321 0.15564 0.15776 0.15941 0.15997 0.16060 0.16112 0.16312 0.17177 0.22516 0.23067 0.27565 0.28389 0.28594 0.29111 0.32029 0.33718 0.33934 0.34104 0.34112 0.34159 0.34186 0.34216 0.34248 0.34377 0.34942 0.39415 0.44644 0.45365 0.52729 RFO step: Lambda=-9.70298089D-08. 1 2 0.00068127 0.00000041 0.00000042 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.78286 1.87062 2.76902 1.93006 1.93087 2.97280 2.93238 2.92708 2.92898 2.08992 2.09613 2.10218 2.08558 2.09019 2.09259 2.09251 2.09045 2.09160 2.09594 1.90060 2.03983 2.00824 1.99318 1.92226 1.92623 1.89219 1.87795 1.92933 1.91613 2.04790 1.87399 1.90039 1.88825 1.88048 1.86513 1.99035 1.93189 1.81658 1.91194 1.91859 1.89035 1.93374 1.93916 1.94589 1.88524 1.87986 1.87732 1.93193 1.94510 1.95197 1.88078 1.86251 1.88805 1.08721 -1.07801 -3.10545 1.14462 -3.00929 -0.99592 -1.26570 0.86357 2.87694 0.89592 -1.22597 3.04663 -1.17509 2.98620 0.97562 3.00889 0.88700 -1.12358 0.90826 3.08417 -1.12381 3.00863 -1.09865 0.97656 -1.18234 0.99357 3.06877 -1.09849 0.99731 3.09122 3.08683 -1.10056 0.99336 0.98627 3.08206 -1.10721 1.02206 3.11496 -1.05231 3.13067 -1.05962 1.05630 -1.08341 1.00949 3.12540 -0.00003 0.00001 -0.00007 -0.00006 -0.00004 0.00005 0.00004 -0.00003 -0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00002 -0.00002 0.00000 -0.00005 -0.00005 -0.00005 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00004 -0.00003 -0.00003 0.00005 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00004 -0.00003 0.00002 0.00000 0.00001 -0.00002 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -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 0.00000 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 0.00000 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 0.00003 0.00003 0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 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 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00004 0.00000 -0.00006 -0.00002 0.00016 0.00013 -0.00012 -0.00009 0.00003 -0.00005 -0.00009 -0.00004 0.00001 -0.00006 -0.00007 -0.00006 0.00001 -0.00018 -0.00025 -0.00063 -0.00019 -0.00027 -0.00008 -0.00002 -0.00005 -0.00002 0.00011 0.00006 0.00017 0.00009 -0.00028 0.00000 0.00020 -0.00022 0.00012 -0.00003 -0.00036 0.00054 -0.00014 -0.00021 -0.00005 -0.00006 -0.00008 0.00000 -0.00003 0.00023 -0.00018 0.00020 -0.00009 -0.00013 0.00018 0.00002 0.00149 0.00070 0.00114 0.00001 0.00020 -0.00015 0.00150 0.00169 0.00133 0.00003 -0.00021 -0.00005 0.00012 -0.00012 0.00004 0.00009 -0.00015 0.00001 0.00059 0.00107 0.00106 0.00051 0.00099 0.00098 0.00063 0.00111 0.00110 0.00025 0.00018 0.00038 0.00037 0.00030 0.00050 0.00022 0.00015 0.00034 -0.00070 -0.00086 -0.00076 -0.00077 -0.00092 -0.00082 -0.00069 -0.00084 -0.00075 0.00002 0.00004 0.00000 -0.00006 -0.00002 0.00016 0.00013 -0.00012 -0.00009 0.00003 -0.00005 -0.00009 -0.00004 0.00001 -0.00006 -0.00007 -0.00006 0.00001 -0.00018 -0.00025 -0.00063 -0.00019 -0.00027 -0.00008 -0.00001 -0.00005 -0.00002 0.00011 0.00006 0.00017 0.00009 -0.00028 0.00000 0.00020 -0.00022 0.00012 -0.00003 -0.00036 0.00055 -0.00014 -0.00021 -0.00005 -0.00005 -0.00008 0.00000 -0.00003 0.00023 -0.00018 0.00020 -0.00009 -0.00013 0.00019 0.00002 0.00152 0.00073 0.00117 -0.00001 0.00018 -0.00017 0.00148 0.00167 0.00132 0.00004 -0.00020 -0.00004 0.00013 -0.00011 0.00005 0.00010 -0.00014 0.00002 0.00059 0.00106 0.00106 0.00051 0.00098 0.00098 0.00063 0.00111 0.00110 0.00026 0.00019 0.00038 0.00038 0.00031 0.00051 0.00022 0.00015 0.00035 -0.00072 -0.00087 -0.00077 -0.00078 -0.00093 -0.00084 -0.00070 -0.00086 -0.00076 2.78288 1.87066 2.76902 1.93000 1.93085 2.97295 2.93251 2.92696 2.92889 2.08994 2.09608 2.10209 2.08554 2.09020 2.09254 2.09244 2.09039 2.09161 2.09577 1.90035 2.03920 2.00806 1.99291 1.92218 1.92621 1.89214 1.87793 1.92944 1.91619 2.04808 1.87408 1.90011 1.88824 1.88068 1.86491 1.99046 1.93186 1.81622 1.91248 1.91845 1.89015 1.93369 1.93911 1.94581 1.88524 1.87983 1.87754 1.93175 1.94530 1.95188 1.88065 1.86269 1.88807 1.08873 -1.07728 -3.10428 1.14461 -3.00911 -0.99609 -1.26422 0.86524 2.87826 0.89596 -1.22617 3.04659 -1.17497 2.98609 0.97566 3.00899 0.88686 -1.12356 0.90885 3.08523 -1.12275 3.00914 -1.09766 0.97754 -1.18171 0.99467 3.06987 -1.09823 0.99749 3.09161 3.08721 -1.10025 0.99387 0.98649 3.08221 -1.10686 1.02135 3.11409 -1.05308 3.12989 -1.06055 1.05546 -1.08411 1.00863 3.12464 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000021 0.003137 0.000681 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.875410e-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 1 1 2 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 7 5 20 4 18 19 4 5 6 7 8 9 10 11 12 13 14 15 16 17 1.4726 0.9899 1.4653 1.0213 1.0218 1.5731 1.5517 1.5489 1.5499 1.1059 1.1092 1.1124 1.1036 1.1061 1.1074 1.1073 1.1062 1.1068 1.1091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 5 4 4 18 4 4 4 5 5 6 2 2 2 3 3 8 1 1 1 3 3 10 3 3 3 12 12 13 3 3 3 15 15 16 1 2 2 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 20 18 19 19 5 6 7 6 7 7 3 8 9 8 9 9 3 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 108.8966 116.8735 115.064 114.2007 110.1376 110.3648 108.4144 107.5986 110.5423 109.7863 117.3362 107.3714 108.8842 108.1886 107.7437 106.8641 114.0386 110.6889 104.0823 109.546 109.927 108.3093 110.7953 111.1057 111.4913 108.0161 107.708 107.5625 110.6915 111.4463 111.8395 107.7607 106.7138 108.1776 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 20 18 18 18 19 19 19 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 1 1 1 2 2 2 2 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 3 3 3 3 3 3 3 3 5 5 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 3 10 11 3 8 9 3 8 9 2 8 9 2 8 9 2 8 9 1 10 11 1 10 11 1 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 62.2927 -61.7654 -177.9293 65.5819 -172.4198 -57.062 -72.5194 49.479 164.8367 51.3325 -70.2429 174.5592 -67.3279 171.0966 55.8988 172.3969 50.8214 -64.3764 52.0395 176.7098 -64.3896 172.3818 -62.9479 55.9527 -67.7432 56.9271 175.8277 -62.9388 57.1414 177.114 176.8625 -63.0573 56.9153 56.5089 176.5891 -63.4383 58.56 178.4742 -60.2928 179.3741 -60.7117 60.5213 -62.0748 57.8395 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 90.0596 AuxInfo=1/0/N:6,7,4,5,3,2,1/E:(1,2)/rA:20ONCCCCCHHHHHHHHHHHHH/rB:;;s2s3;s1s3;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.577929 0.000000 2.446533 2.526465 0.000000 2.948994 1.460477 1.552952 0.000000 1.421988 3.080146 1.545349 2.565015 0.000000 3.776761 3.019265 1.540322 2.548592 2.507855 0.000000 2.939373 3.834198 1.543349 2.500690 2.519394 2.499122 0.000000 2.628473 2.084204 2.191709 1.096037 2.811605 3.501903 2.744705 0.000000 3.929726 2.077263 2.182621 1.096807 3.508896 2.806602 2.693727 1.754179 0.000000 2.047985 4.089401 2.195042 3.523126 1.096416 2.755863 2.762731 3.810314 4.350970 0.000000 2.042528 2.811394 2.197618 2.854293 1.094662 2.763871 3.487562 3.207103 3.863001 1.760413 0.000000 4.615464 3.275930 2.189245 2.752797 3.476691 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-0.06870 -0.05778 -0.06595 0.02856 -0.00335 -0.05156 0.25071 -0.84388 -0.15307 0.38360 -0.04627 -0.76047 -0.48520 -0.09301 -0.35783 -0.30729 -0.30108 -0.44809 -0.51346 -0.18058 -0.53261 -0.14249 -0.15006 0.47272 0.29260 0.56548 -0.55942 0.80554 0.77918 0.13811 0.04911 0.22875 0.33808 0.04170 0.09188 0.40247 -0.46703 -0.04104 0.26899 -0.54797 0.44282 -0.39920 1.28233 1.02049 -0.75490 -0.44049 -0.19203 0.06037 0.67958 0.16395 0.74318 -0.90748 1.72022 0.08039 0.01125 0.37467 -0.50820 0.70412 0.08588 -0.10785 0.13994 0.41198 -0.44286 0.53632 -0.29954 0.01057 -0.01755 -0.00075 -0.01286 0.01529 0.03713 -0.08483 -0.00163 0.00001 0.00003 0.00007 -0.00008 -0.00008 -0.00014 0.00003 0.00222 0.10945 -0.06054 -0.00858 0.00427 -0.09418 0.04264 0.05823 -0.15467 0.00545 -0.11975 -0.09639 -0.00623 -0.06272 -0.06855 -0.04205 0.07927 0.07998 0.02588 -0.03730 -0.00059 -0.04946 0.01371 -0.04888 0.06146 0.00415 -0.01547 0.03791 0.04933 -0.01983 0.01911 -0.00349 0.04479 -0.04112 0.02766 0.02053 0.01460 -0.08999 0.01546 0.08161 -0.06849 0.02681 -0.04747 -0.04729 -0.05406 -0.02349 -0.08199 0.03186 0.00986 -0.08025 0.04506 -0.03107 -0.03001 -0.13173 0.03480 -0.13468 0.18567 0.13344 -0.09570 -0.14077 -0.06570 0.19072 -0.05662 0.12878 0.59284 -0.34494 0.07956 -0.17882 0.02315 -0.89673 -0.27021 -0.04561 -0.20924 0.25463 0.08491 -0.03392 -0.40014 -0.00064 -0.03277 -0.03650 0.66035 -0.05554 0.00334 -0.00741 0.00022 -0.00677 0.00125 -0.00803 -0.00256 -0.00014 0.00188 -0.00018 -0.00051 0.00083 0.00044 0.00032 0.01062 0.00143 -0.00893 -0.00536 0.01385 -0.03830 0.01239 0.03364 -0.10648 -0.00450 -0.08735 -0.08162 0.01363 -0.04194 -0.07079 -0.03742 0.08155 0.07731 0.03682 -0.01113 -0.01054 -0.04607 0.39575 -0.61384 0.45024 -0.16562 -0.38147 0.60030 0.79715 -0.20696 0.47388 0.14506 0.15602 -0.42204 -0.22630 0.09264 0.02142 -0.77619 0.49481 0.57146 -0.64710 0.03328 -0.16268 0.28298 -0.09253 0.01749 -0.58557 0.16973 0.53789 -0.05653 -0.49998 -0.30553 0.51797 -0.33714 0.12263 -0.44061 0.60390 0.79332 0.58442 -1.45183 -0.69850 -0.38334 -0.25524 0.02679 -0.52183 0.48406 0.10517 0.60224 -0.19710 2.06936 0.43345 0.01015 0.20817 -0.47648 0.05919 -0.13967 0.37093 -0.07216 0.36112 0.86648 -0.32542 0.25075 -0.00335 0.03070 -0.00627 0.00684 0.04004 -0.08601 0.01871 0.00023 0.00000 0.00015 -0.00016 0.00011 0.00000 -0.00011 0.13785 -0.01853 -0.04105 0.05426 -0.11448 0.01396 0.11673 -0.15271 -0.02082 -0.08293 -0.02029 -0.03775 -0.00735 0.04621 0.00358 0.05005 0.01217 0.05159 0.03690 0.12513 0.00154 0.00448 0.12092 0.06071 0.00025 0.03369 0.05268 0.03046 -0.04176 -0.03207 -0.03857 -0.04274 0.01269 -0.04534 -0.03680 -0.00491 0.02536 -0.03356 0.03593 0.00923 -0.03622 -0.09517 0.00753 -0.05040 0.02304 0.01801 0.02260 -0.06878 -0.04284 0.00550 0.07620 0.06537 -0.06141 0.06235 0.09691 -0.02701 -0.02093 -0.40384 -0.05573 -0.17393 0.03125 -0.06243 -0.42933 0.19739 0.37759 -0.18377 -0.10032 -0.75916 -0.49361 0.38104 0.15948 -0.30980 -0.22482 -0.25491 0.09604 -0.24531 0.25103 -0.15011 -0.01537 0.26742 0.00427 -0.57022 0.00080 -0.00408 -0.00514 0.00550 0.00888 -0.00016 -0.02135 0.00085 -0.00008 0.00065 -0.00049 0.00023 -0.00013 0.00041 0.00631 -0.00330 -0.01149 0.02644 -0.05076 0.00017 0.06075 -0.10432 -0.01882 -0.08072 -0.00735 -0.02763 0.01173 0.05446 -0.00443 0.01759 0.00732 0.03230 0.01901 0.09173 0.02062 0.01212 0.96062 0.38520 -0.38266 0.27020 0.27334 0.41960 -0.37009 -0.20551 -0.42593 -0.20206 0.43243 -0.34989 -0.11034 -0.39648 -0.21600 -0.38112 0.35722 -0.11538 -0.37748 -0.51606 -0.21065 -0.67177 0.38343 -0.04069 0.23447 0.16256 -0.38676 0.33352 0.37972 -0.06204 0.27639 0.14603 0.12234 -0.04827 -0.02778 0.02671 0.01573 -0.11251 -0.14105 -0.21952 1.79663 0.74391 0.12292 0.36864 -0.09134 1.05176 0.30955 -0.43690 0.24011 -0.09069 0.44416 0.19335 -0.23119 0.57489 -0.06347 0.18506 0.08729 0.47694 -0.11993 0.26696 -0.00874 -0.01687 -0.01015 -0.01735 0.03075 0.00201 -0.03754 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 H 1S 2S 9 H 1S 2S 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 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 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 H 1S|2S|9 H 1S|2S|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 1.13227 0.85956 0.94249 0.89421 1.15441 1.14542 1.16977 0.34875 0.40569 0.37450 1.15939 0.83099 0.84839 0.75568 1.04302 1.00935 1.01369 0.32306 0.25066 0.27954 1.17439 0.81402 0.73156 0.44420 0.85976 0.85818 0.85355 -0.01821 -0.01657 0.01568 1.17432 0.81421 0.73016 0.63020 0.86636 0.90122 0.87264 0.16138 0.20131 0.10921 1.17437 0.81416 0.74211 0.61523 0.89548 0.85265 0.85852 0.20484 0.14869 0.10038 1.17423 0.81427 0.72317 0.70244 0.91380 0.90034 0.90681 0.21606 0.19907 0.19591 1.17423 0.81427 0.72344 0.70207 0.90671 0.90781 0.90495 0.22151 0.21672 0.18682 0.51696 0.24561 0.51961 0.26872 0.52243 0.27450 0.52241 0.26966 0.51372 0.26364 0.51569 0.27981 0.51401 0.26637 0.51348 0.25649 0.51496 0.27287 0.51581 0.27067 0.51252 0.23047 0.51129 0.22312 0.49861 0.15712 -1.4376 2.8258 -1.0040 3.3256 -46.7465 -51.1619 -43.3113 1.1021 -4.0391 1.8768 0.3268 -4.0887 3.7620 1.1021 -4.0391 1.8768 -23.9354 0.6552 0.6961 1.1184 12.3018 -2.8366 -0.4498 -5.7951 -2.1261 8.3202 -465.9701 -406.3534 -236.3758 37.4213 -22.1583 -0.2767 5.4287 5.3971 0.2292 -172.2072 -110.9638 -101.6205 2.3370 -1.9811 2.5942 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 90.0596 AuxInfo=1/0/N:6,7,4,5,3,2,1/E:(1,2)/rA:20ONCCCCCHHHHHHHHHHHHH/rB:;;s2s3;s1s3;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.379643 0.000000 2.537373 2.595946 0.000000 2.966463 1.465302 1.573135 0.000000 1.472625 3.029342 1.551748 2.561934 0.000000 3.845661 3.178415 1.548946 2.563185 2.502115 0.000000 3.114863 3.890424 1.549950 2.533288 2.549153 2.535148 0.000000 2.711094 2.082757 2.187233 1.105937 2.864738 3.502283 2.666946 0.000000 4.016233 2.104662 2.183740 1.109225 3.504722 2.740089 2.774670 1.779110 0.000000 2.136268 4.086438 2.190997 3.528563 1.112427 2.755692 2.763141 3.840522 4.348614 0.000000 2.043904 2.743207 2.189363 2.833996 1.103640 2.698687 3.506646 3.311081 3.799226 1.796352 0.000000 4.707538 3.585153 2.199813 2.837648 3.481855 1.106082 2.759469 3.787195 2.558033 3.756670 3.741716 0.000000 4.112378 2.858543 2.204709 2.795482 2.776965 1.107353 3.509262 3.834975 3.055457 3.166176 2.509868 1.790890 0.000000 4.157512 4.172034 2.209546 3.540076 2.731353 1.107307 2.826954 4.365173 3.779208 2.518526 3.001511 1.787349 1.786715 0.000000 4.106909 4.186393 2.199479 2.762248 3.516603 2.803479 1.106218 2.962479 2.543957 3.787239 4.359443 2.570799 3.804445 3.218194 0.000000 3.526000 4.768560 2.209503 3.517601 2.820252 2.780727 1.106827 3.714601 3.780998 2.574972 3.810334 3.078999 3.820155 2.619211 1.787671 0.000000 2.826168 4.144109 2.216198 2.795314 2.825661 3.517033 1.109126 2.464621 3.170879 3.131284 3.851965 3.796181 4.384679 3.842660 1.777523 1.794760 0.000000 4.100294 1.021341 2.957947 2.131483 3.447066 3.017438 4.364462 2.990863 2.473340 4.386690 2.961070 3.358450 2.400682 4.008835 4.578548 5.140161 4.823500 0.000000 2.934619 1.021771 2.983255 2.111788 2.888842 3.742145 4.289372 2.380504 2.987989 3.970406 2.445621 4.351728 3.376570 4.598225 4.786938 5.098384 4.383711 1.715444 0.000000 0.989888 4.005453 2.744709 3.268416 2.023044 4.163507 2.786138 2.816200 4.191301 2.411958 2.877076 4.909488 4.650914 4.402434 3.785205 3.136198 2.222547 4.782709 3.701605 0.000000 2.4986965 2.3936589 1.7368648 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= 96 96 96 96 96 MxSgAt= 20 MxSgA2= 20. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2346 NPrTT= 11511 LenC2= 2317 LenP2D= 8666. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 4.68D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 96 96 96 96 96 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -327.622555782796 -327.679297215670 -0.056741432874 -327.841020097481 -0.161722881811 -327.844056849250 -0.003036751769 -327.846364816204 -0.002307966955 -327.846401215363 -0.000036399159 -327.846404195171 -0.000002979807 -327.846326279617 0.000077915554 -327.846326471786 -0.000000192169 -327.846326475463 -0.000000003677 -327.846326503288 -0.000000027825 -327.846326503790 -0.000000000501 -327.846326503869 -0.000000000080 -327.846326503872 -0.000000000002 -327.846326503874 -0.000000000003 -327.846326504 15 3.265831316773e+02 -1.456309168724e+03 4.559187287881e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11833061. IVT= 47582 IEndB= 47582 NGot= 2818572288 MDV= 2807683211 LenX= 2807683211 LenY= 2807673554 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.65605680e-01 1.11174911e+00 -3.95003909e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004831694 -0.030604188 0.006623430 0.005734160 -0.004843288 -0.003398254 -0.003529581 0.013452179 0.003547651 -0.001284639 -0.000632444 -0.001424173 0.009004408 0.012823019 -0.003241062 -0.001182649 -0.001587625 -0.000241948 -0.000469748 -0.000510243 -0.001970816 -0.005301745 -0.003579962 0.001709019 0.002162105 0.006506518 0.003187263 -0.001282764 0.011536649 -0.008071015 0.004410903 -0.005614303 -0.002399114 0.004514522 0.003748935 0.003595925 0.004227055 -0.003461992 -0.005893853 -0.004371297 0.004043883 -0.002683101 0.003332910 0.003442130 0.002732719 -0.005661064 0.004738468 -0.003382564 -0.002145478 -0.004779432 0.006296810 0.011141763 0.005688008 -0.003219146 -0.003033872 -0.013622064 -0.002151218 -0.011433294 0.003255754 0.010383445 0.030604188 0.006876589 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -327.854521184566 -327.854576795710 -0.000055611144 -327.854576946728 -0.000000151017 -327.854577208653 -0.000000261926 -327.854577236641 -0.000000027988 -327.854577238238 -0.000000001597 -327.854577238266 -0.000000000027 -327.854577238271 -0.000000000005 -327.854577238271 0.000000000000 -327.854577238 9 3.261489081060e+02 -1.447281616460e+03 4.517890237731e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11832145. IVT= 47582 IEndB= 47582 NGot= 2818572288 MDV= 2807683211 LenX= 2807683211 LenY= 2807673554 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= 4656 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 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 -18.756183 -13.961306 -9.936418 -9.910759 -9.908784 -9.890120 -9.887158 -0.921612 -0.790552 -0.725347 -0.624201 -0.607857 -0.588943 -0.489855 -0.445933 -0.444154 -0.406834 -0.396505 -0.391471 -0.360005 -0.340378 -0.334525 -0.324148 -0.308699 -0.299899 -0.287115 -0.266489 -0.215506 -0.164257 0.032417 0.070372 0.085268 0.107161 0.112605 0.127636 0.136256 0.147792 0.150252 0.158482 0.163004 0.181859 0.187066 0.193417 0.201138 0.211907 0.235341 0.243438 0.247621 0.268428 0.292451 0.312786 0.320066 0.359435 0.365389 0.376656 0.382866 0.398197 0.413244 0.427773 0.438766 0.494468 0.510405 0.519114 0.545242 0.640629 0.689067 0.713333 0.744649 0.816517 0.855145 0.900945 0.943192 0.960405 0.966968 0.995776 1.007690 1.021418 1.054782 1.059743 1.111526 1.147358 1.163359 1.175434 1.205773 1.254060 1.264575 1.288386 1.452861 1.673710 22.458819 22.602608 22.629822 22.641139 22.675839 31.483831 41.494280 29.119016 22.049803 15.959431 15.959747 15.959904 15.956752 15.956722 2.538249 1.735667 1.511850 1.334487 1.541411 1.469227 1.484416 1.355480 1.166412 1.047491 1.165952 1.269900 1.190970 1.166498 1.134460 1.264803 1.385178 1.315311 1.308639 1.880709 2.184538 1.661431 1.359618 1.266225 1.306878 1.102785 1.141241 1.505948 1.202137 1.241797 1.226517 0.874706 1.361953 0.988748 1.033357 1.409599 1.583636 1.345896 1.656237 1.618829 1.691631 0.941128 1.386793 1.197474 1.433826 2.044581 2.134934 1.562602 2.093231 1.347812 1.744471 2.510193 1.786354 1.963169 2.203675 2.213845 2.198059 2.346803 2.193534 2.194077 2.199669 2.837195 3.090804 2.986893 3.159975 2.980463 3.103405 3.122232 2.941691 2.673372 2.645002 2.628871 2.729778 2.624070 2.638333 2.640075 2.848089 2.652041 2.784613 3.110772 3.225598 4.767628 57.409418 57.398146 57.398357 57.398813 57.376196 80.072764 105.850269 3.261489081060D+02 PT1039.400S 2017-08-21T15:46:54.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N C C C C C H H H H H H H H H H H H H -0.427075 -0.513765 0.283437 -0.460986 -0.406421 -0.746101 -0.758528 0.237428 0.211668 0.203068 0.207923 0.222644 0.204493 0.219623 0.230027 0.212176 0.213520 0.257005 0.265591 0.344272 0.00000 -9.89012 -9.88716 -0.92161 -0.79055 -0.72535 -0.62420 -0.60786 -0.58894 -0.48985 -0.44593 -0.44415 -0.40683 -0.39651 -0.39147 -0.36000 -0.34038 -0.33453 -0.32415 -0.30870 -0.29990 -0.28712 -0.26649 -0.21551 -0.16426 0.03242 0.07037 0.08527 0.10716 0.11260 0.12764 0.13626 0.14779 0.15025 0.15848 0.16300 0.18186 0.18707 0.19342 0.20114 0.21191 0.23534 0.24344 0.24762 0.26843 0.29245 0.31279 0.32007 0.35944 0.36539 0.37666 0.38287 0.39820 0.41324 0.42777 0.43877 0.49447 0.51040 0.51911 0.54524 0.64063 0.68907 0.71333 0.74465 0.81652 0.85515 0.90095 0.94319 0.96041 0.96697 0.99578 1.00769 1.02142 1.05478 1.05974 1.11153 1.14736 1.16336 1.17543 1.20577 1.25406 1.26458 1.28839 1.45286 1.67371 22.45882 22.60261 22.62982 22.64114 22.67584 31.48383 41.49428 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 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 -18.75618 -13.96131 -9.93642 -9.91076 -9.90878 -9.89012 -9.88716 -0.92161 -0.79055 -0.72535 -0.62420 -0.60786 -0.58894 -0.48985 -0.44593 -0.44415 -0.40683 -0.39651 -0.39147 -0.36000 -0.34038 -0.33453 -0.32415 -0.30870 -0.29990 -0.28712 -0.26649 -0.21551 -0.16426 0.03242 0.07037 0.08527 0.10716 0.11260 0.12764 0.13626 0.14779 0.15025 0.15848 0.16300 0.18186 0.18707 0.19342 0.20114 0.21191 0.23534 0.24344 0.24762 0.26843 0.29245 0.31279 0.32007 0.35944 0.36539 0.37666 0.38287 0.39820 0.41324 0.42777 0.43877 0.49447 0.51040 0.51911 0.54524 0.64063 0.68907 0.71333 0.74465 0.81652 0.85515 0.90095 0.94319 0.96041 0.96697 0.99578 1.00769 1.02142 1.05478 1.05974 1.11153 1.14736 1.16336 1.17543 1.20577 1.25406 1.26458 1.28839 1.45286 1.67371 22.45882 22.60261 22.62982 22.64114 22.67584 31.48383 41.49428 0.58058 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.12677 0.01322 0.02208 -0.00803 0.02890 -0.00402 0.00345 0.01956 0.00425 0.00060 0.01369 -0.01283 0.01615 0.00696 0.00350 0.01696 0.01778 0.00717 0.00493 0.03680 0.00142 0.00035 0.04893 0.01472 0.01996 0.00037 0.00531 -0.01003 -0.00733 0.00757 0.00096 0.00189 -0.00846 -0.00156 -0.00394 -0.02189 0.01741 -0.00095 -0.00491 0.00934 -0.00196 0.00106 0.01185 0.00143 0.01353 -0.00808 -0.00255 -0.00994 0.00439 0.00759 -0.00279 -0.00353 -0.00117 -0.01020 -0.00284 -0.00561 -0.00424 -0.01011 -0.00258 0.01272 0.00269 -0.00072 0.02078 -0.01713 -0.00310 -0.00684 0.00701 0.01832 0.02663 -0.03323 0.00064 -0.01380 0.02490 0.00440 0.00364 -0.02157 0.02657 0.01598 0.02381 -0.00663 0.02091 0.13384 -0.00155 -0.00117 -0.00039 -0.00171 -0.00039 0.00214 -1.73058 0.45929 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00002 -0.16837 0.01762 0.02946 -0.01076 0.03865 -0.00538 0.00464 0.02631 0.00568 0.00086 0.01846 -0.01721 0.02159 0.00934 0.00468 0.02284 0.02384 0.00962 0.00659 0.04940 0.00210 0.00052 0.06517 0.01893 0.02624 0.00015 0.00690 -0.01308 -0.00959 0.01036 0.00134 0.00240 -0.01121 -0.00124 -0.00540 -0.02981 0.02310 -0.00126 -0.00673 0.01278 -0.00293 0.00243 0.01613 0.00138 0.01891 -0.00952 -0.00366 -0.01261 0.00531 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96 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 H 1S|2S|9 H 1S|2S|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 1.13236 0.85949 0.94659 0.90827 1.20827 1.10422 1.12140 0.41647 0.40964 0.34055 1.15922 0.83131 0.82744 0.72542 1.05758 0.97437 1.06815 0.34465 0.23122 0.35974 1.17443 0.81403 0.73044 0.45927 0.85225 0.85432 0.84970 -0.00050 0.00138 0.00482 1.17437 0.81425 0.72955 0.62400 0.87248 0.87536 0.86516 0.14840 0.16425 0.12741 1.17446 0.81416 0.74119 0.62781 0.89668 0.81091 0.86173 0.20437 0.11883 0.11806 1.17426 0.81428 0.72273 0.70678 0.90631 0.89439 0.90047 0.21010 0.19473 0.19465 1.17427 0.81428 0.72295 0.70643 0.90205 0.90107 0.89696 0.21154 0.20693 0.18195 0.51469 0.27384 0.51508 0.28512 0.51501 0.29380 0.51635 0.27137 0.50989 0.27488 0.51039 0.28542 0.50985 0.27816 0.50950 0.26737 0.50984 0.27611 0.51146 0.29461 0.50332 0.23267 0.49966 0.20579 0.49083 0.17792 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N C C C C C H H H H H H H H H H H H H -0.447242 -0.579101 0.259861 -0.395249 -0.368192 -0.718713 -0.718433 0.211469 0.199804 0.191196 0.212279 0.215226 0.204188 0.211989 0.223131 0.214047 0.193923 0.264014 0.294551 0.331253 0.00000 -2.99777090e-01 8.93540667e-01 -1.72347104e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7620 2.2712 -0.4381 2.4353 -46.1127 -49.7734 -43.7131 -0.0884 -5.0400 0.7647 0.4204 -3.2404 2.8200 -0.0884 -5.0400 0.7647 -12.3822 -3.8720 3.4110 3.4962 6.8678 -1.6951 -0.6305 -5.7111 0.6879 10.8599 -439.3512 -442.9140 -242.9055 29.2790 -27.9494 -3.3091 1.4493 2.2554 -2.7061 -166.1674 -108.5879 -110.7728 0.0983 -6.9241 4.3891 0 -327.8545772 2.525E-9 3.268E-5 0.3125222,-2.4091244,2.0966022,-0.0657587,-3.7471027,0.5685281 C01 [X(C5H13N1O1)] -0.2997771 0.8935407 -0.1723471 @ 0.000026251 -0.000018928 -0.000063226 -0.000015960 -0.000033952 0.000011775 -0.000003860 0.000062746 0.000002476 0.000056495 -0.000047750 -0.000091319 -0.000060414 0.000070305 0.000030729 0.000005468 -0.000011877 -0.000022119 -0.000009401 -0.000037253 0.000049172 -0.000007015 -0.000004324 0.000018948 0.000002878 -0.000050097 0.000020935 0.000015600 -0.000021842 -0.000033170 -0.000017524 0.000006790 0.000008712 0.000014889 -0.000008692 0.000026247 0.000012318 0.000000291 0.000036464 0.000025587 0.000008051 0.000042674 0.000006308 -0.000019517 -0.000011451 0.000013412 0.000020735 0.000025082 0.000016564 0.000024377 -0.000046614 -0.000050807 -0.000011851 0.000048682 -0.000001797 0.000032934 -0.000020590 -0.000028993 0.000039854 -0.000033407 90.0596 AuxInfo=1/0/N:6,7,4,5,3,2,1/E:(1,2)/rA:20ONCCCCCHHHHHHHHHHHHH/rB:;;s2s3;s1s3;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2102 CBGUSER 000117326 EM64L-G09RevD.01 21-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C5H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 90.0596 0 1 AuxInfo=1/0/N:6,7,4,5,3,2,1/E:(1,2)/rA:20ONCCCCCHHHHHHHHHHHHH/rB:;;s2s3;s1s3;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8571.inp" -scrdir="/scratch/" chk=000117326-Freq.chk nprocshared=8 mem=21GB #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 000117326 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 14 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 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 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 (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| 0.000258 0.000090 0.129007 0.038492 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.225158e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 341.4891374021 96 220 96 29 29 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 90.0596 AuxInfo=1/0/N:6,7,4,5,3,2,1/E:(1,2)/rA:20ONCCCCCHHHHHHHHHHHHH/rB:;;s2s3;s1s3;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.379643 0.000000 2.537373 2.595946 0.000000 2.966463 1.465301 1.573136 0.000000 1.472625 3.029342 1.551748 2.561935 0.000000 3.845661 3.178415 1.548946 2.563185 2.502114 0.000000 3.114863 3.890424 1.549949 2.533288 2.549152 2.535147 0.000000 2.711093 2.082756 2.187233 1.105937 2.864737 3.502282 2.666946 0.000000 4.016233 2.104661 2.183740 1.109225 3.504722 2.740089 2.774670 1.779110 0.000000 2.136269 4.086439 2.190997 3.528564 1.112427 2.755692 2.763141 3.840522 4.348614 0.000000 2.043904 2.743207 2.189363 2.833996 1.103641 2.698688 3.506645 3.311081 3.799225 1.796353 0.000000 4.707537 3.585152 2.199812 2.837648 3.481854 1.106082 2.759468 3.787195 2.558032 3.756670 3.741716 0.000000 4.112377 2.858543 2.204709 2.795482 2.776965 1.107353 3.509261 3.834974 3.055456 3.166176 2.509868 1.790890 0.000000 4.157512 4.172034 2.209546 3.540076 2.731353 1.107308 2.826953 4.365173 3.779208 2.518526 3.001511 1.787349 1.786714 0.000000 4.106909 4.186393 2.199479 2.762249 3.516603 2.803478 1.106218 2.962479 2.543957 3.787239 4.359443 2.570799 3.804444 3.218194 0.000000 3.526001 4.768559 2.209503 3.517602 2.820252 2.780727 1.106828 3.714602 3.780998 2.574972 3.810335 3.078998 3.820155 2.619211 1.787671 0.000000 2.826167 4.144109 2.216198 2.795314 2.825661 3.517032 1.109126 2.464621 3.170879 3.131284 3.851966 3.796180 4.384679 3.842660 1.777522 1.794761 0.000000 4.100294 1.021342 2.957947 2.131483 3.447066 3.017437 4.364462 2.990863 2.473340 4.386691 2.961070 3.358450 2.400682 4.008835 4.578548 5.140161 4.823500 0.000000 2.934618 1.021771 2.983255 2.111787 2.888842 3.742144 4.289371 2.380504 2.987988 3.970406 2.445620 4.351727 3.376569 4.598225 4.786937 5.098385 4.383711 1.715444 0.000000 0.989889 4.005453 2.744709 3.268416 2.023044 4.163506 2.786137 2.816200 4.191301 2.411958 2.877077 4.909487 4.650914 4.402434 3.785205 3.136199 2.222547 4.782709 3.701605 0.000000 C5H13NO 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 90.0596 AuxInfo=1/0/N:6,7,4,5,3,2,1/E:(1,2)/rA:20ONCCCCCHHHHHHHHHHHHH/rB:;;s2s3;s1s3;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;; 2.4986973 2.3936593 1.7368651 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= 2346 NPrTT= 11511 LenC2= 2317 LenP2D= 8666. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 4.68D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 96 96 96 96 96 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -327.639262123355 -327.691248285992 -0.051986162638 -327.848275099596 -0.157026813604 -327.851776702163 -0.003501602567 -327.854452361654 -0.002675659491 -327.854508378236 -0.000056016582 -327.854511232800 -0.000002854564 -327.854519642694 -0.000008409894 -327.854519823464 -0.000000180770 -327.854519817787 0.000000005677 -327.854519843428 -0.000000025641 -327.854519843653 -0.000000000225 -327.854519843700 -0.000000000047 -327.854519843698 0.000000000003 -327.854519844 14 3.261490735344e+02 -1.447281832293e+03 4.517891015128e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=11832309. IVT= 47746 IEndB= 47746 NGot= 2818572288 MDV= 2807683047 LenX= 2807683047 LenY= 2807673390 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571988 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=11832455. 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 3.08D-15 1.59D-09 XBig12= 5.60D+01 1.64D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.08D-15 1.59D-09 XBig12= 5.00D+00 4.41D-01. 60 vectors produced by pass 2 Test12= 3.08D-15 1.59D-09 XBig12= 4.47D-03 1.04D-02. 60 vectors produced by pass 3 Test12= 3.08D-15 1.59D-09 XBig12= 6.28D-07 9.07D-05. 21 vectors produced by pass 4 Test12= 3.08D-15 1.59D-09 XBig12= 2.22D-11 5.81D-07. 3 vectors produced by pass 5 Test12= 3.08D-15 1.59D-09 XBig12= 8.76D-16 3.68D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 264 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 64.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 65.912 1.017 66.096 -3.314 0.803 62.067 98.919 0.863 103.386 -5.772 1.591 96.330 (Enter /mnt/data/applications/G09/g09/l716.exe) PT293S 2017-08-21T15:47:36.000+02:00 -18.75619 -13.96128 -9.93642 -9.91075 -9.90878 -9.89012 -9.88717 -0.92162 -0.79054 -0.72535 -0.62420 -0.60786 -0.58894 -0.48986 -0.44593 -0.44415 -0.40683 -0.39650 -0.39147 -0.36000 -0.34038 -0.33453 -0.32415 -0.30870 -0.29990 -0.28712 -0.26649 -0.21551 -0.16424 0.03241 0.07037 0.08527 0.10716 0.11260 0.12763 0.13626 0.14779 0.15025 0.15848 0.16300 0.18186 0.18707 0.19342 0.20114 0.21192 0.23534 0.24344 0.24762 0.26843 0.29245 0.31278 0.32006 0.35944 0.36541 0.37666 0.38287 0.39821 0.41324 0.42778 0.43876 0.49447 0.51046 0.51911 0.54524 0.64063 0.68907 0.71335 0.74466 0.81652 0.85515 0.90094 0.94319 0.96041 0.96697 0.99579 1.00769 1.02142 1.05479 1.05974 1.11153 1.14736 1.16336 1.17543 1.20579 1.25406 1.26459 1.28837 1.45285 1.67371 22.45882 22.60261 22.62983 22.64113 22.67584 31.48386 41.49427 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 O N C C C C C H H H H H H H H H H H H H -0.447258 -0.579117 0.259660 -0.395183 -0.368007 -0.718707 -0.718340 0.211464 0.199781 0.191196 0.212242 0.215226 0.204167 0.212006 0.223136 0.214063 0.193914 0.263982 0.294514 0.331262 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 O N C C C C C -0.115996 -0.020622 0.259660 0.016062 0.035431 -0.087308 -0.087227 0.00000 5.32433740e-01 7.63115550e-01 2.28798706e-01 6.59119585e+01 1.01651617e+00 6.60959116e+01 -3.31418557e+00 8.03142346e-01 6.20666255e+01 -27.9480 -13.0582 -0.0004 0.0005 0.0006 10.9750 30.5606 141.4571 196.9063 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.0919 141.2530 196.8178 207.5824 228.8848 265.7199 290.0064 321.7554 325.2016 351.6554 369.6224 445.9134 501.6622 535.0311 739.6329 822.7775 872.4166 902.3085 931.8984 942.8596 993.5617 997.7384 1082.6743 1117.2241 1131.3454 1206.7806 1238.6614 1253.1664 1315.6264 1336.6083 1350.4442 1367.2624 1372.2822 1394.3404 1448.0364 1457.4878 1466.1228 1469.9627 1481.5833 1489.9515 1629.1444 2946.3727 2955.8740 2963.8315 2974.9288 3040.5493 3046.8345 3053.3647 3060.0062 3064.8276 3066.4754 3490.3068 3567.7905 3624.5494 2.7816 2.0171 1.2655 2.2241 1.0295 1.8869 1.4771 1.3998 1.8560 1.7094 2.2413 1.3361 2.4997 2.9794 3.3658 1.3902 2.1149 1.8107 1.4347 1.6858 3.1488 1.2875 1.4467 3.5819 1.3113 2.7273 2.0014 2.4519 1.2912 1.2423 1.2652 1.2377 1.2079 1.2155 1.0835 1.0694 1.0529 1.0549 1.0564 1.0599 1.0944 1.0673 1.0366 1.0367 1.0624 1.0986 1.0985 1.0981 1.0976 1.0973 1.0987 1.0439 1.0659 1.1000 0.0005 0.0237 0.0289 0.0565 0.0318 0.0785 0.0732 0.0854 0.1156 0.1245 0.1804 0.1565 0.3706 0.5025 1.0849 0.5545 0.9484 0.8686 0.7341 0.8830 1.8314 0.7551 0.9991 2.6342 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