Gaussian 09 GINC-KIMIK2030 CBGUSER 000242425 EM64L-G09RevD.01 17-Jan-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 218.14729999999992 0 1 AuxInfo=1/0/N:17,16,15,13,10,7,14,11,9,6,8,12,4,3,5,1,2/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,12.3,16.1,17.1/rA:32O1O1NNNCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s1s5s6;s3;s9;s10;s2s4s5;s9;s11;s13s14;s11;s14;s6;s7;s7;s3;s4;s10;s5;s13;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20743.inp" -scrdir="/scratch/" chk=000242425.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000242425 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 16 16 14 14 14 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 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 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 (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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 9 9 10 10 11 11 13 13 14 14 15 16 16 16 17 17 17 8 12 6 9 21 7 12 22 8 12 24 7 8 18 19 20 10 13 11 23 14 16 15 25 15 17 26 27 28 29 30 31 32 1.2111 1.2154 1.4807 1.4334 1.0311 1.4799 1.3964 1.0188 1.4126 1.4375 1.0305 1.5487 1.5387 1.1292 1.1138 1.1159 1.4102 1.4042 1.3974 1.088 1.4157 1.4949 1.3972 1.0853 1.399 1.4948 1.0904 1.0978 1.0997 1.0998 1.0992 1.0975 1.0993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 7 7 12 8 8 12 3 3 3 7 7 8 4 4 4 6 6 19 1 1 5 3 3 10 9 9 11 10 10 14 2 2 4 9 9 15 11 11 15 13 13 14 11 11 11 27 27 28 14 14 14 30 30 31 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 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 16 16 16 17 17 17 17 17 17 9 21 21 12 22 22 12 24 24 7 8 18 8 18 18 6 19 20 19 20 20 5 6 6 10 13 13 11 23 23 14 16 16 4 5 5 15 25 25 15 17 17 14 26 26 27 28 29 28 29 29 30 31 32 31 32 32 117.6707 111.9976 113.4397 121.9249 118.3458 118.2128 125.0525 118.5677 116.3777 107.629 111.0403 112.0787 110.1929 109.241 106.6629 109.5816 109.4837 110.9768 109.8203 110.2969 106.6357 120.1814 124.5548 115.2462 118.281 121.5216 119.987 120.3001 120.0396 119.6598 119.8673 119.4905 120.6414 123.3357 120.4964 116.1502 119.2819 121.1923 119.5194 119.1176 120.9314 119.951 121.4431 118.8975 119.6592 112.8313 111.1863 111.2017 107.0553 107.0279 107.2446 111.2699 112.5819 111.2761 107.0007 107.4322 106.9978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D73 D74 D75 D76 D77 D78 D79 9 9 9 21 21 21 6 6 21 21 12 12 12 22 22 22 7 7 22 22 12 12 24 24 8 8 24 24 3 3 3 8 8 8 18 18 18 3 3 7 7 18 18 3 3 13 13 3 3 10 10 9 9 23 23 10 10 16 16 10 10 10 14 14 14 9 9 25 25 11 11 17 17 11 11 11 15 15 15 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 14 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 12 12 12 12 8 8 8 8 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 16 16 16 16 16 16 15 15 15 15 15 15 15 15 17 17 17 17 17 17 7 8 18 7 8 18 10 13 10 13 6 19 20 6 19 20 2 5 2 5 1 6 1 6 2 4 2 4 4 19 20 4 19 20 4 19 20 1 5 1 5 1 5 11 23 11 23 15 25 15 25 14 16 14 16 15 17 15 17 27 28 29 27 28 29 14 26 14 26 13 26 13 26 30 31 32 30 31 32 112.2592 -127.0568 -7.8759 -113.6141 7.07 126.2508 149.0787 -36.1945 15.5814 -169.6919 -41.9861 -162.4902 80.0663 152.3174 31.8134 -85.6302 -169.8428 11.6843 -4.1281 177.399 -173.4889 7.9664 5.9622 -172.5826 -171.4771 7.0422 9.061 -172.4197 174.1099 -65.591 51.6517 52.8942 173.1933 -69.564 -63.9757 56.3235 173.5662 24.3663 -157.1611 143.524 -38.0034 -98.0128 80.4598 174.2236 -5.5416 -0.5867 179.648 -174.4359 4.639 0.2023 179.2772 0.6419 -179.6898 -179.5919 0.0763 -0.3159 179.6497 -179.9803 -0.0147 0.2741 120.5707 -119.9982 179.9397 -59.7637 59.6674 0.1231 179.982 -178.9675 0.8914 -0.0675 -179.9253 179.9666 0.1088 59.889 -179.9982 -59.8846 -120.1457 -0.0329 120.0807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 192 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 32 32 32 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= 8778 NPrTT= 44953 LenC2= 7708 LenP2D= 25341. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 4.48D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00364 0.00597 0.00801 0.00834 0.00941 0.00981 0.01093 0.01355 0.01401 0.01483 0.01520 0.01634 0.01909 0.01968 0.02022 0.02053 0.02098 0.02114 0.02451 0.02798 0.03989 0.04444 0.05212 0.05382 0.05888 0.06761 0.07129 0.07146 0.07176 0.07223 0.08818 0.09930 0.14156 0.15265 0.15543 0.15880 0.15939 0.15996 0.16000 0.16000 0.16000 0.16002 0.16017 0.16057 0.16085 0.19027 0.20711 0.22321 0.22667 0.23071 0.24253 0.24594 0.24868 0.25000 0.25036 0.25656 0.26140 0.26421 0.30088 0.31258 0.31980 0.32355 0.32893 0.33003 0.33241 0.33709 0.33730 0.33766 0.33851 0.33948 0.34120 0.34797 0.35061 0.35534 0.36082 0.38130 0.39696 0.41138 0.41354 0.41699 0.42596 0.42767 0.44105 0.44432 0.44558 0.44764 0.45744 0.47701 0.80752 0.98103 RFO step: Lambda=-8.84008227D-08. 1 2 0.00125492 0.00000073 0.00000043 0.00000025 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 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 D73 D74 D75 D76 D77 D78 D79 2.38226 2.38036 2.73506 2.65909 1.93685 2.78575 2.61053 1.92790 2.63729 2.70917 1.93668 2.94049 2.91429 2.10915 2.08147 2.09492 2.69132 2.68588 2.66451 2.07475 2.70522 2.87025 2.66919 2.06976 2.67038 2.86952 2.07330 2.08480 2.09238 2.09206 2.09330 2.08576 2.09331 2.15382 1.99863 2.06173 2.13896 2.10840 2.01951 2.22074 2.05327 2.00844 1.98401 1.89479 1.95331 1.88773 1.87637 1.86288 1.90056 1.90669 1.95235 1.91995 1.90177 1.88249 2.13613 2.15263 1.99441 2.07723 2.14355 2.06238 2.12917 2.07463 2.07939 2.08949 2.09228 2.10141 2.18671 2.11029 1.98616 2.08975 2.11541 2.07789 2.05965 2.11407 2.10946 2.13592 2.07186 2.07541 1.94617 1.94461 1.94459 1.88214 1.88227 1.86026 1.95256 1.93853 1.95230 1.87813 1.86008 1.87801 1.39427 -2.78733 -0.73569 -2.14640 -0.04482 2.00682 3.05335 -0.09536 0.32425 -2.82446 -0.77254 -2.86981 1.33042 2.57052 0.47326 -1.60970 -2.96222 0.17080 -0.01257 3.12045 -3.06498 0.08186 0.12008 -3.01626 -2.93691 0.21284 0.16217 -2.97127 3.08301 -1.11113 0.94917 0.97745 3.06649 -1.15639 -1.02814 1.06090 3.12121 0.31147 -2.83543 2.47176 -0.67514 -1.79699 1.33929 3.13329 -0.00589 -0.00152 -3.14070 -3.13203 0.02746 0.00251 -3.12119 -0.00253 3.14061 3.13665 -0.00339 0.00546 -3.13711 -3.13769 0.00292 -0.00735 2.09661 -2.11147 3.13580 -1.04342 1.03169 0.00056 -3.13788 3.12464 -0.01380 -0.00456 3.13387 3.13801 -0.00675 1.04672 -3.13745 -1.03875 -2.09588 0.00314 2.10184 0.00003 0.00004 -0.00005 -0.00001 0.00001 0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00003 0.00002 0.00001 -0.00005 0.00002 0.00000 0.00003 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00003 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00004 0.00000 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00005 -0.00008 -0.00008 -0.00003 -0.00001 0.00005 0.00006 -0.00002 0.00007 0.00003 -0.00003 0.00007 0.00003 -0.00001 0.00003 0.00003 0.00002 -0.00005 -0.00001 -0.00003 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00007 0.00004 0.00015 0.00002 -0.00007 0.00006 -0.00011 0.00010 0.00001 -0.00001 0.00008 0.00002 -0.00003 -0.00014 0.00008 -0.00010 0.00003 -0.00001 0.00005 0.00008 -0.00005 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0.00007 -0.00001 0.00004 -0.00003 -0.00001 0.00001 0.00000 0.00003 -0.00003 0.00000 0.00004 -0.00006 -0.00001 0.00000 0.00002 0.00001 -0.00002 0.00004 -0.00002 -0.00001 0.00001 0.00000 -0.00109 -0.00101 -0.00107 -0.00156 -0.00148 -0.00154 0.00130 0.00088 0.00182 0.00141 -0.00024 -0.00037 -0.00034 -0.00005 -0.00019 -0.00015 0.00005 0.00026 -0.00014 0.00007 0.00027 -0.00058 0.00061 -0.00024 0.00039 0.00019 0.00006 -0.00014 -0.00010 -0.00001 -0.00007 -0.00010 0.00000 -0.00006 -0.00027 -0.00017 -0.00024 -0.00021 0.00065 -0.00040 0.00046 -0.00010 0.00076 -0.00028 -0.00022 0.00011 0.00018 0.00046 0.00037 0.00005 -0.00004 -0.00021 0.00002 -0.00028 -0.00005 0.00014 0.00018 -0.00009 -0.00004 -0.00052 -0.00053 -0.00057 -0.00029 -0.00030 -0.00034 -0.00011 -0.00002 -0.00003 0.00006 0.00002 -0.00007 -0.00003 -0.00012 0.00059 0.00059 0.00061 0.00064 0.00064 0.00065 2.38230 2.38041 2.73491 2.65903 1.93686 2.78574 2.61055 1.92788 2.63730 2.70918 1.93665 2.94043 2.91433 2.10920 2.08151 2.09497 2.69131 2.68588 2.66449 2.07474 2.70520 2.87027 2.66914 2.06974 2.67039 2.86955 2.07327 2.08476 2.09235 2.09202 2.09329 2.08572 2.09326 2.15379 1.99845 2.06176 2.13890 2.10834 2.01959 2.22068 2.05333 2.00843 1.98375 1.89482 1.95321 1.88790 1.87656 1.86287 1.90049 1.90674 1.95239 1.92007 1.90171 1.88241 2.13621 2.15255 1.99442 2.07714 2.14365 2.06237 2.12919 2.07464 2.07935 2.08948 2.09227 2.10143 2.18667 2.11026 1.98622 2.08974 2.11545 2.07786 2.05964 2.11408 2.10946 2.13594 2.07183 2.07541 1.94622 1.94454 1.94457 1.88214 1.88230 1.86027 1.95254 1.93857 1.95227 1.87812 1.86008 1.87802 1.39317 -2.78835 -0.73677 -2.14796 -0.04630 2.00528 3.05465 -0.09448 0.32607 -2.82305 -0.77278 -2.87018 1.33008 2.57047 0.47307 -1.60985 -2.96217 0.17106 -0.01271 3.12052 -3.06471 0.08128 0.12068 -3.01650 -2.93652 0.21302 0.16223 -2.97141 3.08290 -1.11114 0.94910 0.97735 3.06649 -1.15645 -1.02841 1.06073 3.12097 0.31126 -2.83479 2.47136 -0.67468 -1.79709 1.34005 3.13301 -0.00611 -0.00140 -3.14052 -3.13157 0.02784 0.00255 -3.12123 -0.00274 3.14063 3.13637 -0.00344 0.00560 -3.13693 -3.13778 0.00288 -0.00787 2.09608 -2.11203 3.13551 -1.04372 1.03135 0.00045 -3.13790 3.12461 -0.01373 -0.00454 3.13380 3.13798 -0.00687 1.04731 -3.13685 -1.03814 -2.09524 0.00378 2.10249 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000014 0.005538 0.001255 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.852225e-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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 9 9 10 10 11 11 13 13 14 14 15 16 16 16 17 17 17 8 12 6 9 21 7 12 22 8 12 24 7 8 18 19 20 10 13 11 23 14 16 15 25 15 17 26 27 28 29 30 31 32 1.2606 1.2596 1.4473 1.4071 1.0249 1.4742 1.3814 1.0202 1.3956 1.4336 1.0248 1.556 1.5422 1.1161 1.1015 1.1086 1.4242 1.4213 1.41 1.0979 1.4315 1.5189 1.4125 1.0953 1.4131 1.5185 1.0971 1.1032 1.1072 1.1071 1.1077 1.1037 1.1077 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 9 7 7 12 8 8 12 3 3 3 7 7 8 4 4 4 6 6 19 1 1 5 3 3 10 9 9 11 10 10 14 2 2 4 9 9 15 11 11 15 13 13 14 11 11 11 27 27 28 14 14 14 30 30 31 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 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 16 16 16 17 17 17 17 17 17 9 21 21 12 22 22 12 24 24 7 8 18 8 18 18 6 19 20 19 20 20 5 6 6 10 13 13 11 23 23 14 16 16 4 5 5 15 25 25 15 17 17 14 26 26 27 28 29 28 29 29 30 31 32 31 32 32 123.4047 114.5131 118.1284 122.5532 120.8026 115.7093 127.2389 117.6437 115.0753 113.6752 108.5635 111.9165 108.1588 107.5079 106.7351 108.894 109.2451 111.8614 110.0052 108.9633 107.8587 122.3911 123.3367 114.2715 119.0165 122.8165 118.1657 121.9923 118.8676 119.14 119.719 119.8789 120.402 125.2891 120.9107 113.7984 119.734 121.204 119.0542 118.0092 121.1275 120.8633 122.379 118.7086 118.9121 111.5075 111.4178 111.4165 107.8385 107.8463 106.5851 111.8732 111.0697 111.8583 107.6088 106.5745 107.6021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D72 D73 D74 D75 D76 D77 D78 9 9 9 21 21 21 6 6 21 21 12 12 12 22 22 22 7 7 22 22 12 12 24 24 8 8 24 24 3 3 3 8 8 8 18 18 18 3 3 7 7 18 18 3 3 13 13 3 3 10 10 9 9 23 23 10 10 16 16 10 10 10 14 14 14 9 9 25 25 11 11 17 17 11 11 11 15 15 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 12 12 12 12 8 8 8 8 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 16 16 16 16 16 16 15 15 15 15 15 15 15 15 17 17 17 17 17 7 8 18 7 8 18 10 13 10 13 6 19 20 6 19 20 2 5 2 5 1 6 1 6 2 4 2 4 4 19 20 4 19 20 4 19 20 1 5 1 5 1 5 11 23 11 23 15 25 15 25 14 16 14 16 15 17 15 17 27 28 29 27 28 29 14 26 14 26 13 26 13 26 30 31 32 30 31 79.8856 -159.7025 -42.1521 -122.9799 -2.568 114.9824 174.944 -5.4637 18.5781 -161.8295 -44.2635 -164.4277 76.2274 147.2802 27.1159 -92.229 -169.7226 9.7863 -0.7204 178.7885 -175.6104 4.6904 6.88 -172.8192 -168.2726 12.1946 9.2917 -170.2411 176.6433 -63.6633 54.3835 56.0035 175.697 -66.2562 -58.9083 60.7852 178.832 17.8458 -162.4583 141.6212 -38.6828 -102.9602 76.7357 179.5244 -0.3376 -0.087 -179.949 -179.452 1.5736 0.1437 -178.8308 -0.1449 179.944 179.7168 -0.1944 0.3127 -179.7432 -179.7766 0.1675 -0.4212 120.1267 -120.9782 179.6683 -59.7838 59.1113 0.032 -179.787 179.0285 -0.7905 -0.2612 179.5575 179.7946 -0.3868 59.9724 -179.7624 -59.5159 -120.0851 0.1801 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 218.14729999999992 AuxInfo=1/0/N:17,16,15,13,10,7,14,11,9,6,8,12,4,3,5,1,2/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,12.3,16.1,17.1/rA:32O1O1NNNCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s1s5s6;s3;s9;s10;s2s4s5;s9;s11;s13s14;s11;s14;s6;s7;s7;s3;s4;s10;s5;s13;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.582018 0.000000 2.827685 5.506651 0.000000 4.069799 2.300540 3.750340 0.000000 2.276485 2.305826 3.733728 2.405296 0.000000 2.438926 4.107105 1.480677 2.474802 2.493440 0.000000 3.613576 3.636506 2.445365 1.479854 2.824584 1.548694 0.000000 1.211092 3.611228 2.489181 2.869638 1.412610 1.538717 2.532043 0.000000 3.847066 6.579017 1.433395 4.741446 4.885561 2.493644 3.471249 3.626923 0.000000 4.443773 7.816221 2.441076 6.069631 5.933559 3.719615 4.763914 4.567523 1.410231 0.000000 5.725508 8.967392 3.726692 7.163228 7.171307 4.894793 5.884214 5.833358 2.435162 1.397406 0.000000 3.610323 1.215425 4.292561 1.396377 1.437462 2.907874 2.515020 2.528673 5.389769 6.619430 7.789784 0.000000 4.788112 6.698810 2.476078 4.761958 5.367539 2.961543 3.662905 4.319781 1.404183 2.437197 2.817124 5.587588 0.000000 6.402301 9.058946 4.243622 7.179509 7.512719 5.152722 6.002580 6.292867 2.813979 2.434626 1.415722 7.931522 2.439017 0.000000 5.986938 8.010447 3.740425 6.093911 6.705085 4.340052 5.032239 5.633869 2.417256 2.792412 2.426738 6.931729 1.397211 1.399014 0.000000 6.657188 10.275224 4.936665 8.535496 8.350776 6.195184 7.227305 6.964593 3.799613 2.498809 1.494866 9.090254 4.311933 2.529053 3.802906 0.000000 7.833763 10.438102 5.738033 8.561207 8.951100 6.613929 7.424675 7.750221 4.308720 3.809806 2.532675 9.339062 3.800976 1.494850 2.505999 2.945972 0.000000 2.994269 4.261074 2.173598 2.759918 2.901871 1.129230 2.196870 2.153896 2.585294 3.870572 4.827519 3.179108 2.593114 4.833269 3.872121 6.204353 6.211441 0.000000 4.531544 4.423703 2.739845 2.128391 3.865571 2.192890 1.113804 3.496829 3.377814 4.713071 5.650275 3.404059 3.224700 5.561736 4.484357 7.052319 6.901973 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AuxInfo=1/0/N:17,16,15,13,10,7,14,11,9,6,8,12,4,3,5,1,2/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,12.3,16.1,17.1/rA:32O1O1NNNCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s1s5s6;s3;s9;s10;s2s4s5;s9;s11;s13s14;s11;s14;s6;s7;s7;s3;s4;s10;s5;s13;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.670776 0.000000 2.740016 5.546338 0.000000 4.099842 2.346389 3.772189 0.000000 2.328479 2.344633 3.669975 2.358379 0.000000 2.470695 4.150288 1.447330 2.465762 2.468886 0.000000 3.624187 3.679510 2.514896 1.474156 2.762613 1.556041 0.000000 1.260636 3.648394 2.427805 2.850850 1.395592 1.542177 2.509046 0.000000 4.058174 6.611162 1.407130 4.619948 4.939411 2.513415 3.305653 3.754830 0.000000 4.811354 7.929210 2.439765 5.971170 6.102254 3.793208 4.596648 4.812219 1.424184 0.000000 6.180086 9.082683 3.745798 7.022149 7.385204 4.988917 5.665521 6.131519 2.478749 1.409999 0.000000 3.673295 1.259634 4.293664 1.381431 1.433629 2.910965 2.504603 2.534651 5.374816 6.678561 7.848552 0.000000 5.018692 6.669774 2.483525 4.563686 5.403692 2.976471 3.433706 4.444836 1.421308 2.441180 2.842674 5.516999 0.000000 6.859318 9.127941 4.280796 6.988287 7.709423 5.245841 5.746275 6.584973 2.874441 2.457380 1.431543 7.950265 2.475827 0.000000 6.334153 8.001573 3.758135 5.863741 6.812229 4.387261 4.759066 5.838499 2.450838 2.794261 2.438475 6.880490 1.412477 1.413105 0.000000 7.177403 10.450749 4.972852 8.427492 8.629876 6.320030 7.032513 7.317113 3.861124 2.535513 1.518870 9.202385 4.361404 2.560660 3.839623 0.000000 8.360655 10.524844 5.799266 8.361071 9.195435 6.734068 7.160903 8.091328 4.392849 3.856523 2.569545 9.375230 3.863314 1.518487 2.550334 2.985181 0.000000 3.048204 4.210443 2.132226 2.675428 2.842025 1.116116 2.170696 2.148321 2.758780 4.107612 5.131575 3.097589 2.800899 5.161934 4.146973 6.536915 6.580995 0.000000 4.537714 4.454116 2.816261 2.111104 3.803823 2.192528 1.101465 3.473934 3.122988 4.414188 5.264731 3.380716 2.868691 5.122088 4.043232 6.685226 6.443126 2.505087 0.000000 3.704203 4.081043 2.734030 2.149218 3.056919 2.184340 1.108583 2.784687 3.628949 4.711419 5.843191 2.960119 4.031905 6.107110 5.299726 7.083618 7.526621 3.087936 1.786369 0.000000 2.239805 5.911761 1.024935 4.414191 3.783578 2.091938 3.253365 2.422663 2.095321 2.626083 4.026895 4.688151 3.372583 4.830060 4.535330 5.025568 6.327795 2.828033 3.735085 3.260747 0.000000 5.119581 2.554046 4.611390 1.020200 3.278495 3.370203 2.180417 3.869221 5.289646 6.652895 7.591738 2.042526 5.015921 7.404861 6.199705 9.028215 8.690678 3.445838 2.407276 2.775186 5.333276 0.000000 4.558082 8.168441 2.650481 6.359753 6.159088 4.094870 4.981736 4.812230 2.177957 1.097908 2.168210 6.915647 3.434422 3.448908 3.892167 2.724901 4.735366 4.586616 4.999938 4.915844 2.410010 7.130282 0.000000 2.553947 2.524879 4.491969 3.264119 1.024846 3.407112 3.767604 2.079710 5.807889 6.890021 8.208998 2.085897 6.352072 8.608684 7.757022 9.390438 10.102564 3.738505 4.821432 3.947987 4.430457 4.096693 6.840082 0.000000 4.979776 5.870955 2.762451 3.794594 4.905445 2.680410 2.915362 4.179940 2.198352 3.447731 3.937400 4.799087 1.095269 3.452804 2.167327 5.456218 4.717562 2.268451 2.278244 3.738174 3.748401 4.144201 4.358196 5.882981 0.000000 7.139456 8.283781 4.643390 6.170139 7.360187 5.036140 5.239868 6.524229 3.437641 3.891374 3.433621 7.251212 2.165090 2.167880 1.097143 4.724186 2.744050 4.639361 4.397787 5.883763 5.492259 6.350990 4.989283 8.325136 2.471438 0.000000 6.845058 10.464550 4.921023 8.547050 8.500402 6.343931 7.134044 7.149388 4.056607 2.633086 2.180079 9.208488 4.865066 3.481862 4.618445 1.103227 4.078273 6.691478 6.941323 7.066959 4.755244 9.230274 2.353735 9.182946 5.944677 5.593799 0.000000 7.994522 11.046724 5.658511 8.923339 9.324107 6.982448 7.499715 8.056392 4.516953 3.273542 2.182012 9.799602 4.881747 2.883750 4.208719 1.107237 2.948442 7.250140 7.051807 7.475712 5.783910 9.446542 3.496210 10.124305 5.956753 4.978984 1.786472 0.000000 7.754923 11.097375 5.667128 9.130026 9.265801 6.962584 7.791457 7.938789 4.520081 3.278323 2.181869 9.865831 4.880202 2.879188 4.203658 1.107069 2.941602 7.039032 7.435987 7.946921 5.707734 9.734597 3.505873 10.003244 5.949426 4.970076 1.786425 1.775205 0.000000 8.916390 11.111200 6.292812 8.876184 9.774541 7.307438 7.607267 8.663494 4.916478 4.229949 2.903957 9.942212 4.522206 2.187734 3.291361 2.962639 1.107726 7.290027 6.865369 7.837491 6.781704 9.181440 4.992277 10.691719 5.406346 3.520139 4.027940 2.515346 3.074190 0.000000 8.856320 10.577542 6.281617 8.419070 9.456696 7.028575 7.337837 8.456993 4.891705 4.631940 3.483872 9.490801 4.058169 2.174650 2.646536 4.076981 1.103737 6.751404 6.519518 7.806152 6.930156 8.637387 5.603241 10.394611 4.711749 2.374594 5.161977 4.015005 4.005662 1.784665 0.000000 8.699165 11.164190 6.299269 9.087165 9.719054 7.289177 7.897214 8.553262 4.919204 4.230019 2.900743 10.009592 4.525152 2.187553 3.293153 2.954032 1.107732 7.082517 7.263277 8.288859 6.713350 9.482117 4.992624 10.576547 5.404339 3.520027 4.017664 3.071206 2.500136 1.776005 1.784593 0.000000 1.2593872 0.1946923 0.1739847 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= 193 193 193 193 193 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8778 NPrTT= 44953 LenC2= 7685 LenP2D= 25232. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 4.87D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 194 194 194 194 194 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -779.619352455038 -779.473347298210 0.146005156828 -779.897497505606 -0.424150207396 -779.989459261481 -0.091961755874 -780.007979194552 -0.018519933072 -780.016871947853 -0.008892753301 -780.017356950968 -0.000485003114 -780.017381863711 -0.000024912744 -780.017386710054 -0.000004846343 -780.017358912479 0.000027797575 -780.017358998989 -0.000000086510 -780.017359173263 -0.000000174275 -780.017359293828 -0.000000120565 -780.017359312619 -0.000000018790 -780.017359313978 -0.000000001360 -780.017359314035 -0.000000000057 -780.017359314051 -0.000000000016 -780.017359314 17 7.768391839177e+02 -4.128673049582e+03 1.416889583306e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.51820065e-01 -5.98252412e-01 5.91783008e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 7 7 7 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 0.028226697 0.067250595 -0.006265021 -0.062725366 -0.012617537 -0.020056050 -0.000223598 0.002566460 -0.021464497 0.010448253 0.011697173 0.001055715 0.010582819 -0.012888110 0.009405703 0.004144236 -0.008094895 0.011638519 -0.005198209 -0.006985433 -0.000118332 -0.031853675 -0.052518890 0.002219560 -0.015715647 0.009445227 0.014711321 -0.001723350 -0.004201176 -0.000367308 -0.000734044 0.003346317 0.000910011 0.047832904 0.003176414 0.014822076 -0.003751631 -0.002114228 -0.001251705 0.002610630 -0.003919023 -0.001650187 -0.001920000 -0.004480811 -0.003198488 0.007562606 0.006121994 0.000878641 0.008484587 -0.002197594 -0.001806065 -0.001568535 0.006180864 0.010121440 -0.003155869 0.005501366 -0.002566674 0.002756588 0.000881946 -0.004797219 0.000644500 -0.002124314 -0.000945388 -0.005603059 0.001194925 -0.003388450 -0.001630749 0.005249657 0.002242157 0.003265597 -0.004254867 0.002151251 -0.005205177 -0.004490771 0.000298884 0.001497759 -0.003519622 -0.001561135 -0.002949080 0.002489413 0.001368808 0.004657760 -0.001586071 0.001925125 0.003958286 0.000543962 -0.003451358 0.005099725 0.000867595 0.003132452 -0.001913935 -0.003718711 -0.001181185 0.004098973 0.003198143 -0.002812603 0.067250595 0.014043490 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -780.032865417830 -780.032955227956 -0.000089810127 -780.032955076868 0.000000151088 -780.032950548015 0.000004528853 -780.032950356875 0.000000191140 -780.032950924637 -0.000000567762 -780.032951007558 -0.000000082921 -780.032951057427 -0.000000049869 -780.032951058291 -0.000000000864 -780.032951058430 -0.000000000140 -780.032951058461 -0.000000000031 -780.032951058444 0.000000000017 -780.032951058 12 7.762953472795e+02 -4.113740203479e+03 1.409620876719e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 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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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13254 0.85916 0.97609 0.86056 1.30575 1.04931 1.01697 0.44573 0.21076 0.37022 1.13253 0.85919 0.97531 0.84977 1.03724 1.25951 1.08197 0.24295 0.42412 0.38923 1.15905 0.83124 0.80779 0.76405 0.92633 0.99029 1.21585 0.09986 0.19791 0.47696 1.15911 0.83129 0.82188 0.68746 0.97840 0.98837 1.16083 0.10852 0.19222 0.41777 1.15919 0.83108 0.83153 0.71518 0.98753 0.98124 1.15185 0.12548 0.13761 0.46696 1.17428 0.81414 0.73053 0.58580 0.82377 0.88137 0.91818 0.05547 0.00057 0.15968 1.17432 0.81422 0.73234 0.64770 0.80271 0.91529 0.91585 0.09053 0.17693 0.15349 1.17456 0.81401 0.79143 0.24284 0.87219 0.88007 0.72099 0.13367 0.06830 0.16148 1.17440 0.81410 0.76737 0.29902 0.85076 0.91317 0.80817 -0.08614 -0.15467 0.12766 1.17430 0.81403 0.74224 0.56809 0.90775 0.90501 0.82664 0.20649 0.24709 0.27132 1.17442 0.81394 0.75631 0.40417 0.90626 0.88869 0.77658 -0.10255 -0.15062 0.15544 1.17448 0.81444 0.79380 0.12771 0.87199 0.83380 0.79289 0.06826 0.18308 0.15128 1.17429 0.81414 0.74383 0.52417 0.92596 0.88841 0.82834 0.11107 0.10975 0.26328 1.17436 0.81400 0.75027 0.40659 0.89489 0.88668 0.80782 -0.06557 -0.15798 0.16186 1.17440 0.81400 0.75133 0.55192 0.91513 0.90987 0.78292 0.09291 0.20014 0.24759 1.17419 0.81430 0.72297 0.73558 0.90287 0.90912 0.91827 0.19505 0.21676 0.22652 1.17420 0.81431 0.72254 0.73148 0.88914 0.91940 0.91903 0.17600 0.23725 0.23182 0.50750 0.22224 0.51343 0.22341 0.51017 0.23988 0.48625 0.18219 0.48935 0.16810 0.51622 0.25455 0.48155 0.15561 0.51938 0.26018 0.51771 0.25746 0.51228 0.25860 0.50805 0.26698 0.50809 0.26623 0.50875 0.26923 0.51220 0.26045 0.50868 0.26859 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 O O N N N 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 -0.227076 -0.251805 -0.469306 -0.345849 -0.387647 -0.143783 -0.423387 0.140458 0.486155 -0.662949 0.377373 0.188285 -0.383239 0.327087 -0.440204 -0.815639 -0.815179 0.270260 0.263156 0.249959 0.331565 0.342547 0.229227 0.362845 0.220448 0.224832 0.229120 0.224969 0.225686 0.222019 0.227346 0.222728 0.00000 9.97541780e-01 -6.71239271e-01 5.08855832e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5355 -1.7061 1.2934 3.3185 -113.6520 -98.8076 -101.6753 -0.4038 -3.5306 0.9308 -8.9403 5.9040 3.0363 -0.4038 -3.5306 0.9308 163.2091 -31.9178 -10.6514 1.4454 50.0039 11.9715 -19.3480 0.9988 4.0808 14.0978 -7426.3822 -1002.0454 -250.0319 -335.5084 -50.5306 97.0310 -20.4006 9.0362 -41.9712 -1269.7060 -1154.7354 -205.9580 -41.5722 -25.5523 5.5826 0 -780.0329511 4.248E-9 2.625E-5 -6.6469137,4.3894754,2.2574383,-0.3002132,-2.6249345,0.6920258 C01 [X(C12H15N3O2)] 0.9975418 -0.6712393 0.5088558 @ 0.000024346 0.000029682 0.000036853 -0.000028485 -0.000023277 -0.000015749 0.000001996 -0.000059779 0.000064343 -0.000014922 -0.000034848 -0.000018859 -0.000042225 0.000027527 0.000017933 -0.000027509 0.000028573 0.000045100 0.000044518 0.000001196 -0.000014043 -0.000028921 -0.000039419 -0.000133232 0.000001421 -0.000020614 -0.000055193 -0.000010730 -0.000006330 0.000023986 -0.000002125 -0.000013108 -0.000026504 0.000042204 0.000046900 0.000045521 0.000014006 0.000000818 -0.000004616 -0.000000189 0.000029651 0.000010691 -0.000028324 -0.000004073 0.000024079 0.000008852 0.000027813 -0.000005808 0.000013985 -0.000011816 -0.000009385 0.000015411 0.000016075 -0.000014508 0.000015696 -0.000013501 0.000021935 0.000007600 0.000010446 0.000023064 -0.000011202 0.000014893 -0.000047170 0.000018887 0.000007053 0.000013744 0.000004132 -0.000001795 -0.000008203 0.000004189 -0.000021804 -0.000004878 0.000008123 -0.000005154 0.000011222 -0.000004045 0.000009468 0.000009348 0.000007713 -0.000005334 -0.000015103 -0.000013289 0.000010203 -0.000008653 -0.000010808 -0.000004816 0.000006803 -0.000005763 -0.000002994 0.000000416 0.000008000 0.000016748 0.000010297 -0.000012542 -0.000008385 0.000016568 218.14729999999992 AuxInfo=1/0/N:17,16,15,13,10,7,14,11,9,6,8,12,4,3,5,1,2/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,12.3,16.1,17.1/rA:32O1O1NNNCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s1s5s6;s3;s9;s10;s2s4s5;s9;s11;s13s14;s11;s14;s6;s7;s7;s3;s4;s10;s5;s13;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000242425 EM64L-G09RevD.01 17-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H15N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.14729999999992 0 1 AuxInfo=1/0/N:17,16,15,13,10,7,14,11,9,6,8,12,4,3,5,1,2/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,12.3,16.1,17.1/rA:32O1O1NNNCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s1s5s6;s3;s9;s10;s2s4s5;s9;s11;s13s14;s11;s14;s6;s7;s7;s3;s4;s10;s5;s13;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10002.inp" -scrdir="/scratch/" chk=000242425-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000242425 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 16 16 14 14 14 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 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 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 (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| 0.000152 0.000044 0.017972 0.005628 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.941619e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1147.7909845319 200 468 200 62 62 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 32 32 32 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 0 218.14729999999992 AuxInfo=1/0/N:17,16,15,13,10,7,14,11,9,6,8,12,4,3,5,1,2/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,12.3,16.1,17.1/rA:32O1O1NNNCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s1s5s6;s3;s9;s10;s2s4s5;s9;s11;s13s14;s11;s14;s6;s7;s7;s3;s4;s10;s5;s13;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.670777 0.000000 2.740016 5.546338 0.000000 4.099842 2.346389 3.772189 0.000000 2.328479 2.344633 3.669975 2.358379 0.000000 2.470695 4.150288 1.447331 2.465761 2.468886 0.000000 3.624187 3.679510 2.514896 1.474156 2.762613 1.556041 0.000000 1.260636 3.648395 2.427805 2.850850 1.395593 1.542177 2.509046 0.000000 4.058174 6.611163 1.407131 4.619949 4.939412 2.513416 3.305653 3.754831 0.000000 4.811354 7.929210 2.439765 5.971170 6.102255 3.793209 4.596647 4.812219 1.424183 0.000000 6.180085 9.082683 3.745798 7.022149 7.385204 4.988917 5.665521 6.131519 2.478748 1.409999 0.000000 3.673296 1.259634 4.293664 1.381431 1.433629 2.910964 2.504602 2.534650 5.374816 6.678561 7.848551 0.000000 5.018691 6.669774 2.483525 4.563686 5.403692 2.976470 3.433705 4.444836 1.421308 2.441180 2.842674 5.516998 0.000000 6.859318 9.127942 4.280797 6.988287 7.709423 5.245842 5.746276 6.584973 2.874441 2.457381 1.431543 7.950265 2.475828 0.000000 6.334154 8.001573 3.758136 5.863742 6.812229 4.387262 4.759066 5.838500 2.450839 2.794262 2.438475 6.880490 1.412477 1.413105 0.000000 7.177403 10.450750 4.972853 8.427492 8.629876 6.320031 7.032514 7.317113 3.861124 2.535513 1.518871 9.202385 4.361405 2.560660 3.839623 0.000000 8.360655 10.524844 5.799266 8.361071 9.195436 6.734068 7.160904 8.091328 4.392849 3.856523 2.569545 9.375230 3.863314 1.518487 2.550334 2.985181 0.000000 3.048204 4.210444 2.132226 2.675428 2.842026 1.116116 2.170696 2.148322 2.758780 4.107611 5.131574 3.097589 2.800899 5.161934 4.146973 6.536915 6.580995 0.000000 4.537714 4.454117 2.816261 2.111104 3.803823 2.192528 1.101465 3.473935 3.122989 4.414188 5.264731 3.380716 2.868691 5.122089 4.043233 6.685226 6.443126 2.505087 0.000000 3.704203 4.081044 2.734029 2.149219 3.056919 2.184339 1.108583 2.784687 3.628949 4.711418 5.843191 2.960119 4.031905 6.107110 5.299726 7.083618 7.526621 3.087936 1.786368 0.000000 2.239805 5.911761 1.024934 4.414191 3.783578 2.091938 3.253365 2.422663 2.095321 2.626083 4.026894 4.688151 3.372583 4.830060 4.535330 5.025568 6.327795 2.828033 3.735084 3.260746 0.000000 5.119582 2.554047 4.611390 1.020200 3.278495 3.370203 2.180417 3.869222 5.289647 6.652895 7.591738 2.042526 5.015921 7.404861 6.199705 9.028216 8.690678 3.445839 2.407276 2.775187 5.333276 0.000000 4.558083 8.168442 2.650481 6.359753 6.159089 4.094871 4.981737 4.812231 2.177957 1.097908 2.168209 6.915647 3.434422 3.448908 3.892167 2.724901 4.735366 4.586617 4.999938 4.915844 2.410011 7.130283 0.000000 2.553948 2.524880 4.491968 3.264119 1.024846 3.407111 3.767603 2.079710 5.807889 6.890021 8.208997 2.085896 6.352072 8.608685 7.757022 9.390439 10.102564 3.738505 4.821432 3.947987 4.430458 4.096693 6.840083 0.000000 4.979776 5.870955 2.762451 3.794593 4.905445 2.680410 2.915361 4.179940 2.198352 3.447731 3.937400 4.799086 1.095268 3.452804 2.167327 5.456218 4.717562 2.268450 2.278244 3.738174 3.748400 4.144201 4.358196 5.882981 0.000000 7.139457 8.283782 4.643391 6.170140 7.360188 5.036140 5.239868 6.524230 3.437641 3.891375 3.433621 7.251212 2.165091 2.167881 1.097143 4.724186 2.744050 4.639361 4.397788 5.883763 5.492259 6.350990 4.989283 8.325136 2.471439 0.000000 6.845058 10.464550 4.921023 8.547050 8.500403 6.343932 7.134044 7.149389 4.056607 2.633086 2.180079 9.208488 4.865067 3.481862 4.618445 1.103227 4.078273 6.691478 6.941323 7.066958 4.755244 9.230274 2.353735 9.182947 5.944677 5.593799 0.000000 7.994522 11.046724 5.658511 8.923338 9.324107 6.982448 7.499715 8.056392 4.516952 3.273542 2.182012 9.799601 4.881747 2.883749 4.208719 1.107237 2.948442 7.250140 7.051807 7.475711 5.783909 9.446542 3.496209 10.124304 5.956752 4.978984 1.786471 0.000000 7.754923 11.097375 5.667128 9.130027 9.265802 6.962585 7.791457 7.938789 4.520081 3.278323 2.181869 9.865831 4.880203 2.879188 4.203658 1.107069 2.941601 7.039033 7.435987 7.946921 5.707734 9.734597 3.505873 10.003244 5.949426 4.970076 1.786425 1.775205 0.000000 8.916390 11.111200 6.292812 8.876184 9.774541 7.307439 7.607267 8.663494 4.916478 4.229950 2.903958 9.942212 4.522207 2.187733 3.291360 2.962639 1.107727 7.290027 6.865369 7.837490 6.781703 9.181439 4.992276 10.691719 5.406346 3.520139 4.027940 2.515346 3.074190 0.000000 8.856321 10.577543 6.281618 8.419071 9.456696 7.028576 7.337837 8.456994 4.891705 4.631940 3.483873 9.490801 4.058170 2.174650 2.646536 4.076981 1.103737 6.751404 6.519518 7.806152 6.930156 8.637387 5.603241 10.394612 4.711749 2.374594 5.161977 4.015005 4.005662 1.784665 0.000000 8.699165 11.164190 6.299270 9.087166 9.719054 7.289178 7.897215 8.553263 4.919204 4.230019 2.900743 10.009593 4.525153 2.187553 3.293154 2.954032 1.107732 7.082517 7.263278 8.288859 6.713350 9.482117 4.992624 10.576547 5.404340 3.520027 4.017664 3.071206 2.500136 1.776006 1.784593 0.000000 C12H15N3O2 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 0 218.14729999999992 AuxInfo=1/0/N:17,16,15,13,10,7,14,11,9,6,8,12,4,3,5,1,2/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,12.3,16.1,17.1/rA:32O1O1NNNCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s1s5s6;s3;s9;s10;s2s4s5;s9;s11;s13s14;s11;s14;s6;s7;s7;s3;s4;s10;s5;s13;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2593871 0.1946923 0.1739846 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= 8778 NPrTT= 44953 LenC2= 7685 LenP2D= 25232. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 4.87D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 193 193 193 193 193 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -779.636960968470 -779.404694003553 0.232266964917 -779.895778463762 -0.491084460209 -780.008976356721 -0.113197892958 -780.022169699265 -0.013193342545 -780.032317286119 -0.010147586853 -780.032907598270 -0.000590312152 -780.032935780912 -0.000028182642 -780.032949280972 -0.000013500059 -780.032995028052 -0.000045747080 -780.032994418234 0.000000609818 -780.032995397925 -0.000000979691 -780.032995423503 -0.000000025578 -780.032995464049 -0.000000040546 -780.032995466568 -0.000000002520 -780.032995466665 -0.000000000097 -780.032995466682 -0.000000000018 -780.032995466686 -0.000000000004 -780.032995467 18 7.762950387388e+02 -4.113739495664e+03 1.409620476926e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216596. IVT= 141346 IEndB= 141346 NGot= 939524096 MDV= 737367701 LenX= 737367701 LenY= 737327260 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= 20100 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206084775. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.64D-15 1.01D-09 XBig12= 4.04D+02 1.15D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.64D-15 1.01D-09 XBig12= 1.46D+02 1.81D+00. 96 vectors produced by pass 2 Test12= 8.64D-15 1.01D-09 XBig12= 4.69D-01 7.02D-02. 96 vectors produced by pass 3 Test12= 8.64D-15 1.01D-09 XBig12= 3.80D-04 2.15D-03. 68 vectors produced by pass 4 Test12= 8.64D-15 1.01D-09 XBig12= 6.42D-08 1.72D-05. 6 vectors produced by pass 5 Test12= 8.64D-15 1.01D-09 XBig12= 3.36D-12 1.17D-07. 2 vectors produced by pass 6 Test12= 8.64D-15 1.01D-09 XBig12= 1.08D-15 2.92D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 460 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.373 4.791 153.353 4.077 5.147 88.617 389.171 16.691 314.114 10.071 18.753 145.722 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1867.200S 2018-01-17T10:51:04.000+01:00 -18.77673 -18.75684 -14.06473 -14.05173 -14.01670 -10.05475 -10.04055 -9.97585 -9.96663 -9.94612 -9.90996 -9.90066 -9.89882 -9.89788 -9.89480 -9.89010 -9.88817 -0.99796 -0.97878 -0.89377 -0.86715 -0.85273 -0.77290 -0.72590 -0.69335 -0.68033 -0.64209 -0.62531 -0.61468 -0.60215 -0.56173 -0.54269 -0.51505 -0.50771 -0.48515 -0.47217 -0.45105 -0.44044 -0.42333 -0.41227 -0.40762 -0.40297 -0.39783 -0.38142 -0.37818 -0.37405 -0.36152 -0.35536 -0.35007 -0.34935 -0.33843 -0.33371 -0.31897 -0.30312 -0.29140 -0.26431 -0.25284 -0.25211 -0.23987 -0.23256 -0.21387 -0.16947 -0.07844 -0.03052 -0.01594 -0.00757 0.03204 0.06110 0.07828 0.08078 0.08575 0.08890 0.09342 0.10557 0.11431 0.11836 0.12557 0.13372 0.13996 0.14769 0.14831 0.15059 0.15824 0.15977 0.16886 0.17209 0.18371 0.19506 0.20140 0.20790 0.22622 0.22913 0.24210 0.24558 0.24704 0.25501 0.27173 0.27884 0.28563 0.28639 0.29527 0.30272 0.30756 0.31495 0.32451 0.33266 0.33744 0.35014 0.36056 0.36548 0.36877 0.37307 0.37792 0.38777 0.39122 0.40752 0.41042 0.41424 0.41781 0.42544 0.43740 0.44973 0.46306 0.47131 0.47596 0.49054 0.49924 0.51625 0.52487 0.54959 0.55059 0.56790 0.57701 0.61547 0.62160 0.63810 0.64643 0.64968 0.65778 0.69193 0.70789 0.73611 0.75516 0.75792 0.77506 0.78131 0.81383 0.82150 0.83497 0.84992 0.86175 0.86972 0.87530 0.90827 0.91273 0.93363 0.95946 0.96705 0.98020 1.00772 1.01109 1.02102 1.06065 1.06431 1.08068 1.11233 1.13426 1.13865 1.15087 1.16175 1.17588 1.19654 1.21700 1.24244 1.28166 1.31783 1.36680 1.37123 1.39923 1.46745 1.54682 1.61946 1.65394 22.30153 22.34821 22.41658 22.54829 22.55166 22.59112 22.59453 22.63205 22.64811 22.68796 22.71990 22.80664 31.42232 31.45117 31.54905 41.51000 41.52497 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 O O N N N 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 -0.227094 -0.251812 -0.469233 -0.345911 -0.387645 -0.144027 -0.423317 0.140484 0.486120 -0.662898 0.377433 0.188344 -0.383237 0.326932 -0.440231 -0.815616 -0.815118 0.270335 0.263167 0.249961 0.331557 0.342561 0.229217 0.362856 0.220475 0.224844 0.229118 0.224973 0.225688 0.222011 0.227333 0.222728 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 O O N N N C C C C C C C C C C C C -0.227094 -0.251812 -0.137676 -0.003350 -0.024789 0.126308 0.089812 0.140484 0.486120 -0.433681 0.377433 0.188344 -0.162762 0.326932 -0.215387 -0.135837 -0.143046 0.00000 9.97033012e-01 -6.26316005e-01 5.63694503e-01 2.38373209e+02 4.79069357e+00 1.53352968e+02 4.07673365e+00 5.14700462e+00 8.86169160e+01 -8.1955 -0.0004 -0.0002 0.0003 4.9144 9.4917 31.9935 55.0532 57.8582 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 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 31.8306 55.0416 57.8515 110.3938 113.5372 138.3066 151.2185 153.3927 203.5156 208.4583 231.4835 260.8158 290.5961 322.4615 369.2995 382.6515 404.3350 445.8334 469.5886 487.3806 504.5680 540.2120 556.6232 561.8131 582.1933 607.9193 650.4457 693.7801 713.4607 719.1114 737.6490 757.2445 773.6486 796.8431 808.6944 868.1984 924.1614 930.9002 936.4986 991.4194 1004.8657 1019.9147 1029.0991 1044.5410 1051.6474 1101.8618 1123.0456 1173.8753 1198.3622 1203.2361 1232.7630 1239.7786 1268.8514 1279.2882 1304.8320 1331.7442 1348.6988 1367.5163 1375.7606 1383.7455 1393.0088 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