Gaussian 09 GINC-KIMIK2070 CBGUSER 000291243 EM64L-G09RevD.01 11-Apr-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 254.17939999999987 0 1 AuxInfo=1/0/N:19,20,18,16,17,8,9,12,13,14,15,6,10,11,7,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,19.1/rA:35OO1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;s3;s4;;s2s3s6;s6;s6;s5;s1;s10;s10;s11s12;s11s13;s8;s9;s16s17;s3;s1;s8;s9;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7834.inp" -scrdir="/scratch/" chk=000291243.chk nprocshared=4 mem=3GB #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 000291243 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 3 3 4 5 6 6 6 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 19 19 19 20 20 20 11 20 7 4 7 19 5 10 7 8 9 16 21 17 22 12 13 14 15 14 23 15 24 25 26 18 27 18 28 29 30 31 32 33 34 35 1.3746 1.4487 1.2146 1.3626 1.4385 1.4896 1.2652 1.4355 1.4921 1.4008 1.4025 1.398 1.0905 1.3971 1.0909 1.4078 1.4141 1.4014 1.413 1.3956 1.0924 1.3862 1.0928 1.0851 1.0884 1.3987 1.089 1.3993 1.0891 1.0896 1.1032 1.103 1.1057 1.0937 1.0983 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 11 4 4 7 3 4 7 7 8 2 2 3 6 6 16 6 6 17 5 5 12 1 1 14 10 10 14 10 10 15 11 11 12 11 11 13 8 8 18 9 9 18 16 16 17 3 3 3 30 30 31 1 1 1 33 33 34 1 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 7 19 19 5 10 8 9 9 3 6 6 16 21 21 17 22 22 12 13 13 14 15 15 14 23 23 15 24 24 12 25 25 13 26 26 18 27 27 18 28 28 17 29 29 30 31 32 31 32 32 33 34 35 34 35 35 117.9968 117.8626 122.9175 119.1715 117.1131 117.6924 121.2153 118.1974 120.5399 117.3021 124.2879 118.4093 119.5258 120.2414 120.2323 119.5597 120.0796 120.3599 114.2991 125.4176 120.2803 125.6188 112.5408 121.8404 120.2013 119.7025 120.0963 120.0253 119.8644 120.1101 118.7255 121.5342 119.7403 118.927 119.378 121.695 120.124 119.8154 120.0607 120.0768 119.8558 120.067 120.1718 119.9298 119.8983 110.6369 110.3892 109.9908 108.1694 108.7393 108.8619 110.3438 101.6918 110.3415 110.9719 112.0526 110.9821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 20 20 11 11 11 7 19 4 4 19 19 4 4 4 7 7 7 3 4 4 8 8 9 9 7 7 9 9 7 7 8 8 6 6 21 21 6 6 22 22 5 5 13 13 5 5 12 12 1 1 15 15 1 1 14 14 10 10 23 23 10 10 24 24 8 8 27 27 9 9 28 28 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 11 11 20 20 20 4 4 7 7 7 7 19 19 19 19 19 19 5 10 10 7 7 7 7 8 8 8 8 9 9 9 9 16 16 16 16 17 17 17 17 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 14 15 33 34 35 5 5 2 6 2 6 30 31 32 30 31 32 10 12 13 2 3 2 3 16 21 16 21 17 22 17 22 18 27 18 27 18 28 18 28 14 23 14 23 15 24 15 24 12 25 12 25 13 26 13 26 11 25 11 25 11 26 11 26 17 29 17 29 16 29 16 29 -0.2479 179.7574 -62.0828 -179.8926 62.2868 178.2288 0.7865 -176.5127 3.1893 1.0284 -179.2696 59.011 -60.689 179.1638 -118.3993 121.9007 1.7535 179.8513 -175.7304 4.8917 -120.8925 59.428 56.6151 -123.0643 177.5803 -2.6649 0.1307 179.8855 -178.001 1.6663 -0.4759 179.1914 0.2302 -179.8067 -179.5246 0.4385 0.4605 -179.7747 -179.2059 0.5589 -179.5965 0.417 -0.1836 179.8299 179.4815 -0.3832 0.1381 -179.7266 -179.9732 0.0814 0.0209 -179.9244 179.9295 -0.1629 -0.0654 179.8422 0.1034 -179.9503 -179.9101 0.0362 -0.0148 -179.9201 179.8496 -0.0557 -0.2449 179.8552 179.7921 -0.1078 -0.1034 179.7965 -179.8678 0.0322 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 210 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 35 35 35 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= 11325 NPrTT= 58435 LenC2= 9585 LenP2D= 30546. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.25D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00466 0.00555 0.00984 0.01047 0.01130 0.01454 0.01808 0.01820 0.01847 0.01955 0.01997 0.02028 0.02045 0.02057 0.02077 0.02086 0.02093 0.02098 0.02100 0.02104 0.02110 0.02112 0.02113 0.02115 0.02155 0.02199 0.04584 0.07357 0.07575 0.09062 0.09942 0.10609 0.15682 0.15816 0.15958 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16014 0.16024 0.16041 0.16090 0.16462 0.20475 0.21933 0.22003 0.22179 0.22972 0.23305 0.23746 0.24317 0.24788 0.24982 0.25003 0.25120 0.25544 0.29676 0.32472 0.33131 0.33300 0.33340 0.33449 0.33878 0.34334 0.34391 0.34498 0.34534 0.34708 0.34729 0.34871 0.34920 0.34967 0.34976 0.35343 0.35593 0.38502 0.39291 0.40252 0.41328 0.41376 0.41602 0.42490 0.43650 0.44232 0.44611 0.45558 0.45699 0.45876 0.46542 0.49313 0.51163 0.52774 0.56780 0.78538 0.94106 RFO step: Lambda=-7.46487741D-07. 1 2 3 0.00156138 0.00000206 0.00000000 0.00000083 0.00000039 0.00000039 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.64367 2.77100 2.39674 2.62886 2.69302 2.79330 2.47136 2.70109 2.83943 2.68476 2.68616 2.66750 2.06386 2.66378 2.06872 2.67726 2.69939 2.67983 2.68858 2.66416 2.06917 2.64526 2.06786 2.06658 2.06798 2.67255 2.07030 2.67378 2.06994 2.07087 2.08477 2.08399 2.07604 2.09211 2.07783 2.09218 2.05457 2.06406 2.11804 2.09706 1.96288 1.98596 2.17887 2.02083 2.07908 2.06861 2.11119 2.10338 2.09625 2.09659 2.09030 2.10477 2.06740 2.11097 2.01473 2.18802 2.08042 2.17681 2.00868 2.09769 2.11315 2.06292 2.10711 2.09562 2.08269 2.10483 2.08028 2.11638 2.08652 2.09918 2.06429 2.11970 2.10202 2.08677 2.09440 2.09442 2.09172 2.09701 2.08933 2.09647 2.09735 1.91979 1.91600 1.87050 1.88486 1.92987 1.94312 1.94098 1.83425 1.94090 1.91571 1.91483 1.91570 -0.00274 3.13542 -1.06939 -3.14120 1.07023 3.10233 0.05682 -2.92591 0.21709 0.12079 -3.01939 0.99537 -1.07631 3.09420 -2.04834 2.16316 0.05049 -3.12034 -3.08286 0.06500 -2.55555 0.58459 0.48405 -2.65899 3.04662 -0.08414 0.01016 -3.12060 -3.07651 0.05459 -0.03072 3.10038 0.01537 -3.12620 -3.13702 0.00460 0.02569 -3.12506 -3.10514 0.02729 3.13913 0.00037 -0.00832 3.13611 -3.14137 0.01002 0.00671 -3.12509 3.14057 0.00046 0.00257 -3.13754 3.14073 -0.00618 -0.00412 3.13216 0.00370 -3.13935 -3.14080 -0.00067 -0.00057 -3.13668 3.13110 -0.00501 -0.02060 3.13091 3.12097 -0.01071 0.00009 3.13177 -3.13232 -0.00064 0.00003 -0.00001 0.00009 -0.00002 -0.00001 0.00001 0.00030 -0.00002 0.00012 0.00002 -0.00001 0.00001 -0.00004 0.00000 -0.00003 0.00001 0.00000 -0.00006 -0.00002 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00006 -0.00001 -0.00004 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00003 0.00014 -0.00006 -0.00008 -0.00001 -0.00002 0.00010 -0.00004 -0.00006 -0.00019 -0.00008 0.00027 0.00002 0.00000 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00006 -0.00001 0.00004 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00029 0.00002 0.00002 0.00006 0.00000 0.00006 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00015 -0.00006 -0.00002 0.00020 -0.00009 -0.00007 -0.00009 -0.00008 0.00002 0.00005 -0.00015 -0.00004 -0.00006 0.00001 -0.00004 0.00005 -0.00008 -0.00016 0.00004 0.00002 -0.00002 0.00001 0.00000 -0.00004 -0.00006 -0.00003 -0.00003 -0.00009 -0.00003 -0.00002 0.00000 0.00004 -0.00001 -0.00009 -0.00001 -0.00009 0.00002 0.00012 -0.00018 -0.00001 0.00004 0.00009 -0.00019 0.00020 0.00000 -0.00017 -0.00014 0.00030 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00017 0.00016 0.00001 -0.00003 -0.00008 0.00012 0.00004 0.00000 -0.00004 -0.00002 0.00004 -0.00002 -0.00010 0.00001 0.00009 -0.00005 0.00003 0.00002 -0.00004 0.00010 -0.00006 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00004 0.00010 0.00009 -0.00006 -0.00015 -0.00001 -0.00007 -0.00002 -0.00001 0.00011 -0.00001 -0.00001 -0.00003 0.00002 0.00008 0.00014 -0.00033 0.00047 0.00118 0.00276 0.00039 0.00196 -0.00132 -0.00144 -0.00134 -0.00052 -0.00064 -0.00054 -0.00274 -0.00012 -0.00026 0.00158 -0.00004 0.00165 0.00004 0.00015 0.00011 0.00007 0.00003 -0.00004 0.00012 0.00001 0.00018 -0.00008 -0.00005 -0.00004 0.00000 -0.00008 0.00004 -0.00025 -0.00013 0.00000 -0.00002 0.00013 0.00011 0.00006 0.00009 -0.00008 -0.00005 0.00001 -0.00001 0.00003 0.00001 0.00004 0.00012 0.00002 0.00010 -0.00010 -0.00008 -0.00009 -0.00007 0.00000 -0.00008 -0.00002 -0.00010 0.00001 0.00017 -0.00002 0.00014 0.00007 -0.00009 -0.00005 -0.00022 0.00027 0.00006 0.00022 -0.00010 -0.00013 0.00011 0.00054 0.00002 0.00019 -0.00003 0.00010 0.00004 0.00001 0.00001 -0.00002 -0.00002 0.00012 0.00008 -0.00008 -0.00008 0.00001 -0.00005 -0.00002 0.00002 0.00004 -0.00003 0.00001 0.00002 0.00000 0.00001 0.00002 -0.00004 0.00000 0.00007 0.00000 0.00007 -0.00010 -0.00006 0.00012 -0.00004 -0.00025 -0.00027 0.00017 -0.00003 -0.00010 -0.00013 -0.00002 0.00014 0.00004 0.00000 -0.00004 0.00005 0.00002 -0.00007 0.00012 -0.00007 -0.00006 -0.00001 0.00012 -0.00010 0.00005 -0.00001 -0.00005 -0.00005 -0.00004 0.00009 0.00003 0.00003 -0.00006 0.00012 -0.00001 -0.00011 0.00005 -0.00010 0.00005 0.00002 0.00000 -0.00002 -0.00006 0.00004 0.00002 -0.00002 -0.00006 -0.00008 -0.00022 0.00013 0.00025 0.00001 0.00018 0.00003 0.00003 -0.00025 0.00002 0.00008 0.00002 0.00008 -0.00007 -0.00021 0.00023 -0.00012 -0.00087 -0.00095 -0.00052 -0.00060 0.00103 0.00135 0.00113 0.00068 0.00100 0.00077 -0.00043 0.00029 0.00049 0.00057 0.00065 0.00103 0.00111 -0.00004 -0.00025 -0.00051 -0.00072 -0.00001 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2.07085 2.08480 2.08399 2.07604 2.09209 2.07782 2.09216 2.05449 2.06413 2.11799 2.09702 1.96267 1.98578 2.17885 2.02099 2.07899 2.06832 2.11104 2.10382 2.09630 2.09657 2.09026 2.10481 2.06742 2.11091 2.01468 2.18811 2.08037 2.17676 2.00872 2.09771 2.11324 2.06291 2.10703 2.09556 2.08269 2.10490 2.08021 2.11643 2.08655 2.09925 2.06430 2.11962 2.10203 2.08677 2.09439 2.09446 2.09172 2.09698 2.08929 2.09648 2.09737 1.91976 1.91597 1.87052 1.88472 1.92994 1.94322 1.94098 1.83436 1.94091 1.91573 1.91469 1.91571 -0.00267 3.13542 -1.06929 -3.14118 1.07016 3.10223 0.05717 -2.92560 0.21890 0.12066 -3.01803 0.99507 -1.07641 3.09398 -2.04819 2.16351 0.05072 -3.12351 -3.08269 0.06523 -2.55340 0.58521 0.48673 -2.65784 3.04673 -0.08428 0.00972 -3.12130 -3.07656 0.05437 -0.03027 3.10066 0.01551 -3.12602 -3.13663 0.00503 0.02555 -3.12510 -3.10512 0.02742 3.13932 0.00046 -0.00819 3.13614 -3.14150 0.00999 0.00664 -3.12506 3.14055 0.00039 0.00263 -3.13753 3.14080 -0.00612 -0.00412 3.13214 0.00357 -3.13943 -3.14083 -0.00064 -0.00057 -3.13665 3.13100 -0.00508 -0.02043 3.13083 3.12110 -0.01083 -0.00007 3.13185 -3.13258 -0.00066 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000302 0.000049 0.006238 0.001561 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.144122e-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 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 3 3 4 5 6 6 6 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 19 19 19 20 20 20 11 20 7 4 7 19 5 10 7 8 9 16 21 17 22 12 13 14 15 14 23 15 24 25 26 18 27 18 28 29 30 31 32 33 34 35 1.399 1.4663 1.2683 1.3911 1.4251 1.4782 1.3078 1.4294 1.5026 1.4207 1.4215 1.4116 1.0921 1.4096 1.0947 1.4167 1.4285 1.4181 1.4227 1.4098 1.095 1.3998 1.0943 1.0936 1.0943 1.4143 1.0956 1.4149 1.0954 1.0959 1.1032 1.1028 1.0986 1.1071 1.0995 1.1071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 11 4 4 7 3 4 7 7 8 2 2 3 6 6 16 6 6 17 5 5 12 1 1 14 10 10 14 10 10 15 11 11 12 11 11 13 8 8 18 9 9 18 16 16 17 3 3 3 30 30 31 1 1 1 33 33 34 1 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 7 19 19 5 10 8 9 9 3 6 6 16 21 21 17 22 22 12 13 13 14 15 15 14 23 23 15 24 24 12 25 25 13 26 26 18 27 27 18 28 28 17 29 29 30 31 32 31 32 32 33 34 35 34 35 35 117.7184 118.2621 121.3549 120.1528 112.4648 113.787 124.8401 115.785 119.1226 118.5229 120.9623 120.5147 120.1062 120.1258 119.7651 120.5946 118.4531 120.9496 115.4355 125.3642 119.1994 124.7217 115.0891 120.1889 121.0745 118.1966 120.7287 120.0702 119.3296 120.5978 119.1911 121.2599 119.549 120.2742 118.275 121.4501 120.4367 119.5629 120.0004 120.0014 119.8469 120.1496 119.7099 120.1186 120.1691 109.9957 109.7785 107.1717 107.9944 110.5731 111.3326 111.2098 105.0951 111.2054 109.7621 109.7117 109.7613 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 20 20 11 11 11 7 19 4 4 19 19 4 4 4 7 7 7 3 4 4 8 8 9 9 7 7 9 9 7 7 8 8 6 6 21 21 6 6 22 22 5 5 13 13 5 5 12 12 1 1 15 15 1 1 14 14 10 10 23 23 10 10 24 24 8 8 27 27 9 9 28 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 11 11 20 20 20 4 4 7 7 7 7 19 19 19 19 19 19 5 10 10 7 7 7 7 8 8 8 8 9 9 9 9 16 16 16 16 17 17 17 17 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 14 15 33 34 35 5 5 2 6 2 6 30 31 32 30 31 32 10 12 13 2 3 2 3 16 21 16 21 17 22 17 22 18 27 18 27 18 28 18 28 14 23 14 23 15 24 15 24 12 25 12 25 13 26 13 26 11 25 11 25 11 26 11 26 17 29 17 29 16 29 16 -0.1569 179.6466 -61.2714 -179.9776 61.3195 177.7506 3.2558 -167.6424 12.4384 6.9208 -172.9983 57.0304 -61.6682 177.2846 -117.3615 123.9398 2.8926 -178.782 -176.6349 3.7244 -146.4225 33.4947 27.734 -152.3489 174.5583 -4.8208 0.5821 -178.797 -176.2708 3.1279 -1.7599 177.6388 0.8804 -179.1179 -179.7383 0.2634 1.4721 -179.0526 -177.9115 1.5638 179.8589 0.0212 -0.4767 179.6856 -179.9872 0.574 0.3844 -179.0543 179.9413 0.0263 0.1472 -179.7679 179.9507 -0.3539 -0.2361 179.4593 0.2117 -179.8717 -179.9547 -0.0382 -0.0329 -179.7184 179.3987 -0.2869 -1.18 179.3878 178.8183 -0.6139 0.0052 179.4371 -179.4684 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.17939999999987 AuxInfo=1/0/N:19,20,18,16,17,8,9,12,13,14,15,6,10,11,7,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,19.1/rA:35OO1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;s3;s4;;s2s3s6;s6;s6;s5;s1;s10;s10;s11s12;s11s13;s8;s9;s16s17;s3;s1;s8;s9;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.773647 0.000000 7.645620 2.268772 0.000000 6.312349 3.484418 1.362610 0.000000 5.579277 4.507876 2.242498 1.265189 0.000000 8.347405 2.396573 2.517609 2.788232 4.053147 0.000000 8.617872 1.214555 1.438535 2.399638 3.545238 1.492146 0.000000 7.819544 3.478524 3.149413 3.002807 4.158402 1.400782 2.520947 0.000000 9.001140 3.038087 3.591178 3.836697 5.060735 1.402476 2.484168 2.434269 0.000000 4.145692 5.781940 3.562254 2.312919 1.435546 4.870166 4.711356 4.703273 5.774403 0.000000 1.374565 8.463878 6.302856 4.986190 4.208223 7.170796 7.328977 6.725632 7.899525 2.777301 0.000000 3.705869 6.896063 4.628784 3.541578 2.388709 6.224205 5.913503 6.055116 7.147940 1.407797 2.406542 0.000000 3.602607 6.219765 4.206988 2.844857 2.532457 4.768723 5.041633 4.393431 5.504989 1.414092 2.411011 2.447274 0.000000 2.469233 8.174613 5.921869 4.733589 3.689931 7.262810 7.132909 6.954674 8.111520 2.430245 1.401405 1.395561 2.822891 0.000000 2.318393 7.600427 5.587254 4.225479 3.776123 6.046533 6.415487 5.552304 6.692554 2.425512 1.412962 2.817644 1.386246 2.459604 0.000000 7.993127 4.683246 4.477337 4.145100 5.227338 2.418006 3.795681 1.398000 2.802403 5.488213 7.069689 6.850157 4.834975 7.550381 5.767441 0.000000 9.142535 4.368512 4.795347 4.778321 5.963747 2.419133 3.771295 2.803543 1.397128 6.421875 8.184953 7.824514 5.854706 8.618632 6.862754 2.425163 0.000000 8.662855 5.041932 5.154055 4.905355 6.035341 2.790296 4.281523 2.423490 2.422678 6.295763 7.797522 7.690871 5.551947 8.360791 6.430395 1.398660 1.399258 0.000000 8.321564 2.730780 1.489614 2.506338 2.751578 3.884720 2.525332 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1.102799 8.824182 4.335883 5.833260 4.123328 5.194227 6.562509 7.292659 6.820865 7.881117 8.268476 1.784638 0.000000 9.385306 2.261181 2.085836 3.374391 3.732054 4.018778 2.525597 4.891185 4.887978 5.159566 7.987956 5.938993 6.070049 7.336643 7.430769 6.260239 6.260054 6.848618 1.098595 10.198972 4.731938 4.692138 5.612311 5.870335 8.031184 8.223752 7.027171 7.025745 7.942511 1.809912 1.817839 0.000000 2.133186 10.948431 8.701647 7.461731 6.505132 9.962019 9.859718 9.359243 11.059958 5.195143 2.776399 4.226739 5.130208 2.878896 4.096016 9.939549 11.539091 11.018407 8.999734 1.107099 8.624102 11.657553 4.774022 6.131876 2.389047 4.511025 9.704218 12.452643 11.584389 8.557404 8.765876 10.091169 0.000000 2.049128 11.863717 9.645575 8.318911 7.519086 10.570892 10.692053 9.766616 11.634780 6.116983 3.326622 5.365031 5.714091 3.963173 4.429660 10.124940 11.921289 11.211083 10.132673 1.099538 9.037956 12.353036 6.073027 6.601062 3.686618 4.475828 9.709652 12.825865 11.632064 9.827286 9.875013 11.225136 1.804945 0.000000 2.133159 10.981453 8.692746 7.444497 6.504876 9.890615 9.848121 9.103938 11.088803 5.195165 2.776688 4.226678 5.133207 2.877500 4.099689 9.639306 11.518969 10.847759 9.025434 1.107134 8.245704 11.788200 4.773502 6.139082 2.385665 4.518752 9.257838 12.500320 11.383166 8.778978 8.617485 10.120879 1.810593 1.804964 0.000000 0.6152341 0.1516344 0.1243640 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= 224 224 224 224 224 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11325 NPrTT= 58435 LenC2= 9488 LenP2D= 30235. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.37D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 223 223 223 224 224 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -893.720976084957 -893.500319145366 0.220656939591 -893.944731076714 -0.444411931348 -894.035326029361 -0.090594952647 -894.062781320594 -0.027455291232 -894.068253961886 -0.005472641293 -894.068772437626 -0.000518475740 -894.068809238602 -0.000036800976 -894.068823453589 -0.000014214987 -894.068785858967 0.000037594623 -894.068784969980 0.000000888987 -894.068786263310 -0.000001293331 -894.068786292104 -0.000000028794 -894.068786327668 -0.000000035564 -894.068786330409 -0.000000002741 -894.068786330608 -0.000000000199 -894.068786330689 -0.000000000081 -894.068786330706 -0.000000000016 -894.068786331 18 8.905865846987e+02 -4.903353781445e+03 1.709260246323e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 402653184 MDV= 49610210 LenX= 49610210 LenY= 49556869 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.76979293e+00 -3.01249738e-01 -4.98057912e-02 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 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005712974 -0.008906539 -0.001627130 0.062182389 0.032264553 0.011747227 0.007384537 0.016424932 0.003231224 0.017776217 -0.042417660 -0.011503345 -0.030323166 0.031117476 0.008757083 -0.004822732 0.009042698 0.004846265 -0.054602751 -0.020751930 -0.007544600 -0.005751890 0.002906751 -0.005434220 0.005975545 0.003206659 0.005740974 0.015547216 0.010551605 0.002247780 0.004116695 -0.010933907 -0.002483839 0.002673308 0.005295665 0.001379910 0.011698448 -0.004924495 -0.001602855 -0.005807908 0.002577150 0.000522207 0.002418869 0.001956691 0.000275554 -0.003943656 -0.000678002 -0.009509840 0.005061035 -0.006880380 0.005622476 0.001153201 -0.011341426 -0.002256355 -0.000098186 0.003425223 0.000348025 -0.001690458 -0.013447191 -0.002666222 -0.001482257 0.001664922 -0.001109308 0.001084889 0.001671468 0.002096092 0.002870190 0.001022530 0.000243932 0.002428929 0.001083015 0.000219847 -0.005238210 0.002444399 0.000578160 -0.001719705 -0.003096517 -0.000519507 -0.001716635 -0.001333573 -0.003828405 0.002030658 -0.002887950 0.002470445 0.000247141 -0.004085117 -0.001173302 -0.001823790 -0.002091709 -0.000419757 -0.001978068 -0.001695782 -0.000427878 -0.002279383 -0.007097189 -0.001801036 -0.004081741 0.004952873 0.006330878 -0.007240441 0.003926847 0.000971137 -0.004335315 0.007033910 -0.003721616 0.062182389 0.012029641 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -894.083699355248 -894.083732135217 -0.000032779969 -894.083730883243 0.000001251974 -894.083732510312 -0.000001627069 -894.083732594066 -0.000000083754 -894.083732619000 -0.000000024934 -894.083732620375 -0.000000001375 -894.083732620549 -0.000000000174 -894.083732620574 -0.000000000026 -894.083732620552 0.000000000022 -894.083732621 10 8.897819516312e+02 -4.871190110180e+03 1.693640280665e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 402653184 MDV= 49610210 LenX= 49610210 LenY= 49556869 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.805489 -18.748612 -14.076307 -14.075970 -14.036742 -10.014565 -9.977318 -9.960624 -9.940627 -9.926031 -9.924307 -9.918412 -9.918082 -9.915343 -9.915219 -9.914591 -9.914109 -9.912115 -9.911618 -9.911244 -0.995229 -0.981076 -0.953209 -0.854589 -0.784660 -0.782602 -0.712402 -0.699843 -0.690567 -0.680829 -0.669382 -0.649400 -0.611660 -0.567179 -0.564991 -0.549414 -0.536672 -0.497599 -0.493526 -0.479588 -0.459424 -0.441244 -0.434551 -0.431760 -0.423254 -0.409248 -0.406412 -0.393980 -0.388414 -0.385413 -0.378503 -0.376091 -0.369609 -0.367115 -0.357451 -0.351436 -0.340110 -0.328468 -0.322338 -0.321366 -0.314665 -0.304346 -0.290447 -0.289593 -0.241075 -0.238185 -0.236940 -0.233033 -0.214792 -0.200978 -0.191126 -0.102240 -0.070570 -0.047456 -0.041018 -0.011270 0.003705 0.034073 0.079321 0.082629 0.086235 0.095584 0.101483 0.104411 0.109818 0.123269 0.126032 0.135699 0.139685 0.146463 0.150899 0.153680 0.153997 0.159460 0.164218 0.165809 0.171192 0.180460 0.195204 0.200883 0.207086 0.212422 0.222085 0.222285 0.229257 0.231689 0.238567 0.254529 0.268688 0.272995 0.275752 0.279494 0.282605 0.284954 0.291876 0.295171 0.305898 0.313078 0.324446 0.328581 0.332816 0.343040 0.346400 0.348729 0.355121 0.360788 0.364007 0.371092 0.375831 0.381783 0.385341 0.388794 0.398787 0.405446 0.407781 0.409574 0.418154 0.422988 0.427194 0.434401 0.446996 0.448480 0.460948 0.465327 0.475933 0.476507 0.483091 0.491371 0.506014 0.522421 0.537948 0.545433 0.582634 0.586067 0.607572 0.611852 0.620356 0.625470 0.636273 0.652043 0.663840 0.665664 0.678274 0.685644 0.712045 0.719411 0.730474 0.754450 0.764232 0.771633 0.788144 0.840302 0.852976 0.857711 0.869725 0.901114 0.906605 0.916429 0.924264 0.942522 0.967418 0.978220 0.983353 1.006203 1.007351 1.035248 1.036909 1.049089 1.058909 1.069269 1.089229 1.091867 1.102128 1.122187 1.145905 1.161041 1.177968 1.213993 1.228263 1.252916 1.285741 1.300189 1.335690 1.361673 1.457120 1.477847 1.516770 1.536949 1.676187 1.779993 22.259495 22.279460 22.491732 22.502471 22.528470 22.550590 22.558850 22.564530 22.582118 22.617342 22.650945 22.675377 22.698468 22.765624 22.771189 31.392096 31.501227 31.575527 41.546060 41.548039 29.116383 29.117311 22.046656 22.044827 22.044937 15.956735 15.957173 15.958272 15.955113 15.954334 15.956556 15.954788 15.954569 15.956184 15.954660 15.954552 15.954491 15.955739 15.955390 15.955043 2.096291 2.544131 2.504050 2.135399 1.596684 1.536889 1.821202 1.607736 1.634646 1.616058 1.705423 1.631263 1.903036 1.539567 1.508880 1.494047 1.714209 1.372341 1.277497 1.769862 1.413063 1.432571 1.375958 1.305582 1.170405 1.239588 1.406548 1.363998 1.254349 1.556618 1.244348 1.403846 1.680492 1.235186 1.567185 1.510948 1.247686 1.599740 1.530265 1.256757 1.603818 1.409586 1.960053 1.668539 1.636858 1.396798 1.422833 1.185558 2.250306 2.005997 1.842576 2.019274 1.713888 1.393686 1.408072 1.841072 1.979357 1.915383 1.798775 1.294729 1.360902 1.431867 1.802201 1.694801 1.593348 1.544517 1.505512 1.214271 1.287522 1.379867 1.856125 1.539746 1.587891 1.186085 1.452901 1.515566 1.099785 1.555089 1.566294 1.134696 1.274291 1.353459 1.109641 1.444217 1.950398 1.382971 1.534364 1.736366 1.473702 1.381126 1.510695 1.396748 1.660221 1.769667 1.906793 1.733325 1.731219 1.509239 1.442254 1.490584 1.258783 1.904180 1.784344 1.659624 1.775879 1.927894 1.779603 1.896975 1.984059 1.497541 1.712484 1.605344 1.711335 1.681171 1.748430 1.878805 2.040867 2.033347 2.457633 2.239510 2.174978 1.982511 1.984048 1.944931 1.585736 2.413546 2.217855 1.833939 2.240999 2.240217 2.306084 2.219960 2.202107 2.389154 2.283503 2.665217 2.801651 2.952148 2.174599 2.502834 2.202135 2.042029 2.337627 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6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13233 0.85935 0.94628 0.90103 0.95596 1.17136 1.30079 0.13905 0.37808 0.47479 1.13253 0.85917 0.97342 0.86938 1.12941 1.20941 1.03257 0.30868 0.38611 0.36342 1.15935 0.83083 0.83907 0.72049 0.93584 0.96229 1.13016 0.06763 0.11578 0.40107 1.16007 0.82990 0.90995 0.90251 0.84714 1.09047 0.86404 -0.05120 0.21281 0.27619 1.15988 0.83004 0.89487 0.85537 0.87758 1.12915 0.85920 -0.03539 0.25381 0.29736 1.17435 0.81396 0.75726 0.43214 0.88862 0.86704 0.85050 -0.05168 -0.03684 0.02532 1.17455 0.81396 0.79366 0.25763 0.82433 0.89471 0.76053 0.03282 0.08993 0.16734 1.17441 0.81399 0.75832 0.54392 0.87162 0.89895 0.83170 0.16810 0.10064 0.13983 1.17441 0.81401 0.75563 0.56568 0.85890 0.89984 0.84361 0.15345 0.06269 0.22491 1.17436 0.81408 0.76594 0.35225 0.86603 0.90221 0.82164 -0.04490 -0.03727 0.22212 1.17449 0.81403 0.77952 0.31607 0.81628 0.90455 0.80133 -0.08599 -0.04164 0.19624 1.17440 0.81402 0.75411 0.56750 0.91177 0.94527 0.74827 0.05498 0.15473 0.22920 1.17438 0.81408 0.75373 0.54100 0.95145 0.91084 0.75210 0.09807 0.04613 0.22766 1.17431 0.81417 0.74629 0.52278 0.93858 0.89658 0.80520 0.11309 0.03786 0.28160 1.17435 0.81409 0.74982 0.55513 0.90205 0.94247 0.78123 0.01021 0.15942 0.24535 1.17441 0.81415 0.75478 0.52312 0.86430 0.89195 0.85176 0.12740 0.05060 0.19776 1.17441 0.81416 0.75547 0.52346 0.87379 0.89829 0.83560 0.17076 0.06216 0.11864 1.17444 0.81416 0.75897 0.52695 0.85284 0.91156 0.83025 0.07172 0.16040 0.12419 1.17422 0.81435 0.73606 0.69503 0.99452 0.75612 0.94709 0.20223 0.09708 0.20811 1.17435 0.81432 0.74859 0.68902 0.74351 0.92558 0.96611 0.09626 0.19257 0.18685 0.51400 0.23141 0.51130 0.22165 0.51211 0.24054 0.51095 0.21462 0.51520 0.24025 0.51088 0.23573 0.51566 0.25291 0.51548 0.25276 0.51560 0.25300 0.50678 0.24437 0.50736 0.24622 0.50283 0.22771 0.51131 0.26387 0.51268 0.23893 0.51137 0.26436 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.259020 -0.264103 -0.162515 -0.041880 -0.121859 0.279341 0.190528 -0.301495 -0.353136 0.163537 0.325119 -0.354242 -0.269446 -0.330468 -0.334127 -0.250242 -0.226724 -0.225484 -0.624799 -0.537161 0.254587 0.267045 0.247355 0.274430 0.244554 0.253398 0.231427 0.231762 0.231404 0.248855 0.246420 0.269465 0.224821 0.248382 0.224269 0.00000 -1.86769893e+00 -2.80385413e-01 -2.89959044e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.7472 -0.7127 -0.7370 4.8567 -98.7007 -107.9436 -117.4906 -15.4981 -1.9529 2.8079 9.3442 0.1014 -9.4456 -15.4981 -1.9529 2.8079 -271.3444 27.7579 -42.4892 21.2734 -28.8294 -0.7247 4.0795 8.1702 -22.4576 -4.2033 -7081.9786 -1845.2589 -449.2842 -243.0777 128.3466 38.8041 -214.0723 156.3988 -267.5519 -1714.5900 -1559.3986 -392.7776 -125.7496 11.2491 39.3370 0 -894.0837326 4.805E-9 5.966E-5 6.9472142,0.0753664,-7.0225806,-11.522473,-1.4519357,2.0875812 C01 [X(C15H15N3O2)] -1.8676989 -0.2803854 -0.289959 @ -0.000037443 -0.000019930 0.000003447 0.000055186 0.000101836 -0.000022432 0.000064313 0.000010213 -0.000129420 0.000227393 -0.000121514 0.000102932 -0.000273655 0.000145614 0.000184873 0.000086902 0.000011282 -0.000094750 -0.000203081 -0.000102080 0.000120873 0.000022888 -0.000015998 -0.000048585 -0.000018456 -0.000019366 0.000017468 0.000044926 0.000020735 -0.000119360 0.000064666 0.000070026 -0.000002918 -0.000014887 -0.000024265 -0.000020664 -0.000007402 -0.000037701 -0.000011815 -0.000014536 -0.000015878 0.000013896 -0.000017502 0.000026663 0.000009537 0.000023627 -0.000038239 0.000021282 -0.000014335 -0.000002394 -0.000022410 -0.000012971 0.000011969 -0.000006147 0.000039249 0.000022316 -0.000029727 0.000002966 0.000004584 0.000000543 0.000024418 -0.000034860 0.000019445 -0.000016909 -0.000014742 -0.000021466 -0.000009014 -0.000006003 -0.000001949 -0.000005770 0.000007762 0.000005448 0.000005873 -0.000003280 0.000003379 0.000008527 0.000013745 0.000002565 0.000008942 0.000006902 0.000000900 -0.000014524 -0.000001568 -0.000006181 -0.000004119 0.000005436 0.000000323 -0.000013629 -0.000003846 0.000011006 -0.000009574 -0.000002122 0.000009593 0.000002563 -0.000007409 0.000003686 0.000003632 0.000003834 -0.000017895 0.000000274 0.000009868 0.000002017 0.000001463 -0.000001591 0.000022504 254.17939999999987 AuxInfo=1/0/N:19,20,18,16,17,8,9,12,13,14,15,6,10,11,7,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,19.1/rA:35OO1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;s3;s4;;s2s3s6;s6;s6;s5;s1;s10;s10;s11s12;s11s13;s8;s9;s16s17;s3;s1;s8;s9;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000291243 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H15N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.17939999999987 0 1 AuxInfo=1/0/N:19,20,18,16,17,8,9,12,13,14,15,6,10,11,7,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,19.1/rA:35OO1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;s3;s4;;s2s3s6;s6;s6;s5;s1;s10;s10;s11s12;s11s13;s8;s9;s16s17;s3;s1;s8;s9;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8515.inp" -scrdir="/scratch/" chk=000291243-Freq.chk nprocshared=4 mem=3GB #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 000291243 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000285 0.000066 0.028369 0.006873 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.718405e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1393.6841240228 230 540 230 71 71 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.17939999999987 AuxInfo=1/0/N:19,20,18,16,17,8,9,12,13,14,15,6,10,11,7,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,19.1/rA:35OO1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;s3;s4;;s2s3s6;s6;s6;s5;s1;s10;s10;s11s12;s11s13;s8;s9;s16s17;s3;s1;s8;s9;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.877393 0.000000 7.700040 2.316373 0.000000 6.345748 3.555799 1.391131 0.000000 5.655563 4.551495 2.244088 1.307788 0.000000 8.526839 2.413948 2.542255 2.860618 4.163316 0.000000 8.687891 1.268301 1.425083 2.417342 3.556717 1.502561 0.000000 7.740766 3.668372 3.115683 2.889918 4.092568 1.420713 2.591367 0.000000 9.586253 2.836999 3.744383 4.150924 5.450088 1.421456 2.477171 2.450438 0.000000 4.228178 5.813502 3.544279 2.293747 1.429354 4.981560 4.710056 4.596896 6.225525 0.000000 1.398970 8.537842 6.329799 4.993465 4.258350 7.315238 7.367698 6.615262 8.435433 2.832822 0.000000 3.753945 6.956103 4.649940 3.564647 2.406178 6.348287 5.939010 5.964787 7.611462 1.416744 2.439010 0.000000 3.679309 6.243964 4.174358 2.784822 2.539088 4.877817 5.032076 4.251072 5.990140 1.428455 2.447796 2.454023 0.000000 2.495624 8.243068 5.948635 4.751584 3.721542 7.397173 7.165952 6.854053 8.615365 2.461018 1.418103 1.409815 2.841587 0.000000 2.381016 7.636695 5.569603 4.181143 3.794052 6.164073 6.418386 5.410865 7.205751 2.450258 1.422737 2.821130 1.399811 2.462578 0.000000 8.136566 4.812542 4.510458 4.174419 5.323912 2.454155 3.864397 1.411582 2.820666 5.587356 7.177460 6.947731 4.933042 7.651142 5.864935 0.000000 9.893241 4.220175 4.963880 5.122396 6.418612 2.459097 3.791727 2.830714 1.409614 6.978066 8.868845 8.392849 6.478992 9.249227 7.538166 2.446531 0.000000 9.221270 5.041295 5.276924 5.135208 6.368584 2.840736 4.337561 2.452610 2.446124 6.704769 8.297465 8.102112 6.018166 8.816635 6.933023 1.414251 1.414905 0.000000 8.308390 2.781763 1.478153 2.502024 2.661465 3.896342 2.516350 4.540947 4.973077 4.088974 6.909837 4.840543 5.075206 6.238269 6.409634 5.947041 6.282357 6.696739 0.000000 1.466349 10.933769 8.684409 7.388218 6.517757 9.765170 9.786947 9.021310 10.879579 5.141064 2.452670 4.300380 4.898354 2.891785 3.727696 9.499961 11.264437 10.622487 9.102915 0.000000 7.042589 4.014034 2.877924 2.404291 3.414334 2.183746 2.843401 1.092150 3.443670 3.851469 5.884466 5.145446 3.629016 6.036564 4.792391 2.171648 3.922831 3.439142 4.207515 8.256010 0.000000 10.310622 2.514343 3.966070 4.623556 5.868386 2.168342 2.626563 3.434259 1.094717 6.778754 9.119223 8.119949 6.686533 9.198694 7.945220 3.914847 2.184635 3.444565 4.969888 11.562918 4.338507 0.000000 4.667439 6.958256 4.689695 3.864852 2.568753 6.718009 6.075925 6.481651 8.008478 2.161494 3.439432 1.094960 3.437267 2.182679 3.915813 7.591209 8.920601 8.739011 4.539369 4.977684 5.645960 8.417308 0.000000 4.552089 5.657716 3.836769 2.508464 2.799760 4.016521 4.416818 3.352004 5.035033 2.183855 3.444125 3.442560 1.094264 3.935752 2.171691 3.936037 5.428386 4.954544 4.986765 5.863811 2.918090 5.791442 4.333671 0.000000 2.790725 9.124401 6.818762 5.702167 4.575052 8.417083 8.097010 7.896998 9.654313 3.445400 2.194640 2.168915 3.935107 1.093585 3.461348 8.717390 10.323324 9.899330 6.938512 2.592675 7.046829 10.206537 2.508652 5.029218 0.000000 2.552409 8.182419 6.267679 4.885904 4.710400 6.467655 6.943000 5.614007 7.375193 3.453301 2.167208 3.915008 2.180718 3.440757 1.094328 5.807546 7.508066 6.784678 7.248127 4.016236 5.121936 8.177796 5.009835 2.527790 4.350675 0.000000 7.791368 5.768904 5.204845 4.671852 5.670441 3.444073 4.756482 2.172280 3.916095 5.715303 6.952177 6.993215 4.924173 7.541267 5.658896 1.095557 3.440182 2.179395 6.616076 9.155582 2.494308 5.010075 7.711522 4.006346 8.587168 5.491075 0.000000 10.810403 4.875393 5.890403 6.119200 7.412151 3.449251 4.650090 3.926076 2.173416 7.977760 9.821140 9.392148 7.451305 10.235267 8.472434 3.440965 1.095367 2.181428 7.143568 12.198087 5.018197 2.517913 9.919158 6.388952 11.312057 8.384128 4.348011 0.000000 9.697326 6.106880 6.356237 6.138735 7.335494 3.936587 5.432910 3.444586 3.439799 7.550078 8.889605 8.927186 6.729793 9.532853 7.498041 2.180911 2.182041 1.095856 7.784509 11.127613 4.342150 4.353506 9.627932 5.663746 10.617361 7.205492 2.511949 2.515788 0.000000 8.068159 3.474768 2.125386 2.792517 2.640012 4.545299 3.221599 5.217513 5.538257 3.962649 6.685494 4.556048 5.036087 5.934969 6.299252 6.595398 6.847624 7.305491 1.103213 8.786784 4.899855 5.462609 4.179392 5.071644 6.571217 7.181324 7.265723 7.665768 8.384074 0.000000 8.130153 3.607608 2.122337 2.819508 2.652133 4.508118 3.257847 4.888317 5.716321 4.003836 6.741492 4.553400 5.127562 5.949620 6.388817 6.291802 6.954857 7.203163 1.102799 8.824182 4.335883 5.833261 4.123328 5.194228 6.562509 7.292659 6.820865 7.881117 8.268477 1.784639 0.000000 9.385306 2.261181 2.085836 3.374390 3.732054 4.018778 2.525596 4.891184 4.887977 5.159566 7.987956 5.938994 6.070048 7.336642 7.430768 6.260239 6.260054 6.848618 1.098595 10.198972 4.731938 4.692138 5.612310 5.870334 8.031183 8.223751 7.027170 7.025745 7.942511 1.809912 1.817839 0.000000 2.133186 10.948431 8.701647 7.461732 6.505132 9.962020 9.859718 9.359243 11.059958 5.195143 2.776398 4.226738 5.130208 2.878896 4.096016 9.939549 11.539091 11.018407 8.999734 1.107099 8.624102 11.657553 4.774022 6.131876 2.389046 4.511026 9.704218 12.452643 11.584389 8.557403 8.765875 10.091168 0.000000 2.049127 11.863717 9.645575 8.318911 7.519086 10.570892 10.692052 9.766616 11.634779 6.116982 3.326621 5.365030 5.714091 3.963173 4.429660 10.124940 11.921289 11.211083 10.132673 1.099537 9.037955 12.353036 6.073026 6.601061 3.686617 4.475829 9.709652 12.825864 11.632064 9.827285 9.875013 11.225135 1.804945 0.000000 2.133160 10.981453 8.692746 7.444497 6.504876 9.890616 9.848120 9.103938 11.088803 5.195165 2.776688 4.226678 5.133207 2.877500 4.099690 9.639306 11.518969 10.847759 9.025434 1.107135 8.245703 11.788200 4.773502 6.139083 2.385665 4.518753 9.257838 12.500320 11.383166 8.778977 8.617485 10.120878 1.810593 1.804964 0.000000 C15H15N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.17939999999987 AuxInfo=1/0/N:19,20,18,16,17,8,9,12,13,14,15,6,10,11,7,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,19.1/rA:35OO1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;s3;s4;;s2s3s6;s6;s6;s5;s1;s10;s10;s11s12;s11s13;s8;s9;s16s17;s3;s1;s8;s9;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6152341 0.1516344 0.1243640 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= 11325 NPrTT= 58435 LenC2= 9488 LenP2D= 30235. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.37D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 224 224 224 224 224 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -893.732703030555 -893.035384261827 0.697318768728 -893.540833008837 -0.505448747010 -893.725711922640 -0.184878913803 -894.064276045087 -0.338564122448 -894.078668187151 -0.014392142064 -894.082324016102 -0.003655828951 -894.083414634945 -0.001090618843 -894.083685601387 -0.000270966441 -894.083737002150 -0.000051400763 -894.083740756581 -0.000003754431 -894.083767767379 -0.000027010798 -894.083767979135 -0.000000211756 -894.083767945173 0.000000033961 -894.083768114454 -0.000000169281 -894.083768150524 -0.000000036070 -894.083768152003 -0.000000001479 -894.083768152113 -0.000000000110 -894.083768152203 -0.000000000090 -894.083768152202 0.000000000001 -894.083768152 20 8.897817356309e+02 -4.871189655791e+03 1.693640027985e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206435. IVT= 180460 IEndB= 180460 NGot= 402653184 MDV= 49609830 LenX= 49609830 LenY= 49556489 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= 26565 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359036468. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 1.40D+03 3.26D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 5.56D+02 3.21D+00. 105 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 1.82D+00 1.22D-01. 105 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 1.26D-03 2.61D-03. 82 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 1.81D-07 2.74D-05. 11 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 1.90D-11 3.74D-07. 2 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 2.58D-15 3.53D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 515 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 367.157 -13.354 216.929 19.413 1.088 100.271 734.906 -79.382 446.828 60.091 0.796 173.112 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2401.500S 2018-04-11T12:02:08.000+02:00 -18.80549 -18.74862 -14.07631 -14.07597 -14.03675 -10.01457 -9.97732 -9.96063 -9.94063 -9.92604 -9.92430 -9.91841 -9.91808 -9.91535 -9.91522 -9.91459 -9.91412 -9.91212 -9.91163 -9.91125 -0.99523 -0.98108 -0.95321 -0.85459 -0.78466 -0.78261 -0.71240 -0.69984 -0.69057 -0.68083 -0.66938 -0.64940 -0.61166 -0.56718 -0.56499 -0.54942 -0.53667 -0.49760 -0.49353 -0.47959 -0.45943 -0.44125 -0.43455 -0.43176 -0.42326 -0.40925 -0.40641 -0.39398 -0.38841 -0.38541 -0.37850 -0.37609 -0.36961 -0.36712 -0.35745 -0.35144 -0.34011 -0.32847 -0.32234 -0.32137 -0.31467 -0.30435 -0.29045 -0.28959 -0.24108 -0.23819 -0.23694 -0.23304 -0.21480 -0.20098 -0.19113 -0.10224 -0.07057 -0.04745 -0.04102 -0.01127 0.00370 0.03407 0.07932 0.08262 0.08623 0.09558 0.10148 0.10441 0.10981 0.12327 0.12603 0.13569 0.13968 0.14646 0.15090 0.15368 0.15400 0.15946 0.16422 0.16581 0.17120 0.18046 0.19520 0.20088 0.20707 0.21242 0.22208 0.22228 0.22926 0.23169 0.23856 0.25453 0.26868 0.27299 0.27576 0.27949 0.28261 0.28494 0.29189 0.29516 0.30591 0.31305 0.32444 0.32858 0.33283 0.34305 0.34639 0.34874 0.35511 0.36077 0.36398 0.37108 0.37583 0.38176 0.38535 0.38880 0.39880 0.40544 0.40776 0.40960 0.41817 0.42296 0.42719 0.43439 0.44698 0.44846 0.46091 0.46532 0.47592 0.47650 0.48309 0.49133 0.50601 0.52241 0.53794 0.54541 0.58264 0.58606 0.60757 0.61184 0.62036 0.62546 0.63624 0.65204 0.66383 0.66565 0.67825 0.68565 0.71204 0.71941 0.73047 0.75444 0.76423 0.77164 0.78815 0.84029 0.85297 0.85770 0.86974 0.90112 0.90660 0.91643 0.92425 0.94253 0.96740 0.97822 0.98335 1.00617 1.00736 1.03525 1.03691 1.04909 1.05888 1.06926 1.08923 1.09186 1.10212 1.12217 1.14592 1.16105 1.17796 1.21399 1.22824 1.25290 1.28575 1.30019 1.33569 1.36167 1.45711 1.47784 1.51676 1.53697 1.67621 1.77998 22.25950 22.27945 22.49173 22.50247 22.52847 22.55058 22.55885 22.56453 22.58211 22.61734 22.65094 22.67537 22.69847 22.76562 22.77118 31.39210 31.50123 31.57553 41.54605 41.54803 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.259003 -0.264057 -0.162487 -0.041850 -0.121886 0.279294 0.190398 -0.301510 -0.353042 0.163508 0.325101 -0.354281 -0.269356 -0.330450 -0.334143 -0.250213 -0.226723 -0.225506 -0.624780 -0.537185 0.254584 0.267010 0.247369 0.274405 0.244554 0.253401 0.231412 0.231773 0.231415 0.248849 0.246421 0.269483 0.224821 0.248384 0.224291 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N N C C C C C C C C C C C C C C C -0.259003 -0.264057 -0.162487 -0.041850 -0.121886 0.279294 0.190398 -0.046926 -0.086032 0.163508 0.325101 -0.106912 0.005049 -0.085896 -0.080742 -0.018801 0.005050 0.005910 0.139973 0.160309 0.00000 1.84936190e+00 -4.21651635e-01 2.30816653e-01 3.67157186e+02 -1.33535141e+01 2.16929397e+02 1.94134771e+01 1.08771032e+00 1.00271362e+02 -5.2001 0.0004 0.0007 0.0008 3.2288 4.0152 31.9927 32.7759 37.6894 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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 31.9703 32.7406 37.6870 61.8804 79.4438 106.0524 117.4624 140.3064 164.6234 184.7757 206.2138 228.0873 239.3491 260.1966 265.1361 336.3054 367.8241 376.6580 402.2919 406.9800 416.9060 430.8740 440.0612 484.5834 539.2546 542.9246 580.1598 614.7500 630.3647 652.7922 685.9628 698.5619 714.9260 736.9225 780.3794 791.6830 814.4074 847.8288 850.8408 885.4593 906.1030 934.5766 951.9499 978.1012 982.8937 984.5996 990.3166 993.3586 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