Gaussian 09 GINC-KIMIK2031 CBGUSER 000264783 EM64L-G09RevD.01 5-Mar-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 228.1652999999999 0 1 AuxInfo=1/0/N:9,18,15,16,12,13,17,11,6,8,10,7,14,3,5,4,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.2,16.2,18.1/rA:30O1NNN2N2CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2;s2s3;s6;s6;s4s7;s2s4;s8;s8;s1s5s10;s12;s13;s3s5;s15s16;s6;s9;s9;s9;s11;s3;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1501.inp" -scrdir="/scratch/" chk=000264783.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 000264783 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 16 14 14 14 14 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 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 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 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 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 8 8 9 9 9 10 11 12 12 13 13 15 15 16 16 17 18 14 6 7 11 7 17 24 10 11 14 17 8 9 19 10 12 13 20 21 22 14 23 15 25 16 26 18 27 18 28 29 30 1.2007 1.4885 1.398 1.437 1.3975 1.4338 1.0103 1.3958 1.3373 1.462 1.2936 1.5187 1.531 1.1283 1.4206 1.4031 1.4018 1.0983 1.0957 1.0995 1.4702 1.0806 1.3975 1.0895 1.3977 1.0899 1.3985 1.0898 1.3984 1.0898 1.1019 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 7 17 10 14 2 2 2 8 8 9 2 2 3 6 6 12 6 6 6 20 20 21 4 4 7 2 2 4 8 8 15 8 8 16 1 1 5 12 12 18 13 13 18 3 3 5 15 15 16 2 2 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 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 7 11 11 17 24 24 11 17 8 9 19 9 19 19 3 10 10 12 13 13 20 21 22 21 22 22 7 14 14 4 23 23 15 25 25 16 26 26 5 10 10 18 27 27 18 28 28 5 29 29 16 30 30 126.257 128.3526 105.2493 115.0973 121.6935 123.2082 106.6519 124.8543 109.4459 109.9956 107.0769 113.063 108.6529 108.4161 130.5341 107.0296 122.4324 118.7392 121.6058 119.6548 110.8823 112.203 112.2245 107.7172 107.0828 106.4381 109.4642 129.1899 121.3456 111.5973 121.6958 126.6946 120.0887 120.3838 119.526 120.0723 120.3507 119.577 119.092 128.8758 112.0322 120.1405 119.8516 120.0075 120.1839 119.8315 119.9844 124.237 114.0475 121.7154 119.8578 120.0681 120.0739 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 11 11 11 6 6 11 11 6 6 7 7 17 17 24 24 7 7 24 24 11 11 10 10 17 17 14 14 2 2 9 9 19 19 2 2 2 8 8 8 19 19 19 2 2 3 3 6 6 13 13 6 6 12 12 4 4 7 7 8 8 25 25 8 8 26 26 12 12 27 27 13 13 28 28 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 6 6 6 6 6 6 7 7 7 7 11 11 11 11 7 7 7 7 17 17 17 17 10 10 11 11 14 14 17 17 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 8 9 19 8 9 19 3 10 3 10 4 23 4 23 2 10 2 10 5 29 5 29 7 14 2 23 1 10 3 29 12 13 12 13 12 13 20 21 22 20 21 22 20 21 22 4 14 4 14 15 25 15 25 16 26 16 26 1 5 1 5 18 27 18 27 18 28 18 28 16 30 16 30 15 30 15 30 160.0999 -75.1106 42.5006 -24.8681 99.9213 -142.4674 -3.9329 176.7876 -179.8965 0.824 -176.7408 4.4568 -0.8915 -179.694 -178.8686 0.3152 0.7946 179.9784 -0.3704 179.7574 179.9721 0.0999 -0.0245 -179.8333 0.5681 179.2973 -179.8499 0.1329 0.1454 -179.9917 -93.0268 86.8561 143.9857 -36.1314 23.58 -156.5371 -175.3219 64.1798 -55.618 -52.6397 -173.138 67.0642 67.901 -52.5973 -172.3951 -0.528 179.2985 -179.8792 -0.0527 -179.6468 0.8035 0.468 -179.0818 179.6045 -0.507 -0.5137 179.3748 -0.4044 179.6149 179.8067 -0.174 -0.1337 -179.9106 179.4199 -0.357 0.2257 -179.9295 -179.6637 0.1811 -0.1566 -179.9592 179.6199 -0.1827 0.1108 179.9133 -179.7338 0.0687 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 180 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 30 30 30 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= 45564 LenC2= 7887 LenP2D= 26345. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 9.65D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00388 0.00597 0.00851 0.01158 0.01412 0.01563 0.01578 0.01650 0.01682 0.01887 0.01986 0.02094 0.02107 0.02112 0.02113 0.02119 0.02123 0.02148 0.02318 0.02705 0.04612 0.04968 0.05425 0.05501 0.05650 0.05805 0.06795 0.12717 0.14547 0.15467 0.15896 0.16000 0.16002 0.16004 0.16023 0.16066 0.16135 0.16351 0.18452 0.19318 0.20077 0.21510 0.21994 0.22074 0.22622 0.23810 0.24384 0.24419 0.24893 0.25650 0.27829 0.29396 0.29817 0.31492 0.33394 0.33446 0.33760 0.33939 0.34211 0.34420 0.34733 0.34844 0.34848 0.34884 0.35154 0.35919 0.36106 0.36326 0.38993 0.40144 0.41752 0.42376 0.42733 0.44613 0.44808 0.45713 0.45906 0.45994 0.46946 0.49652 0.55313 0.62904 0.87475 RFO step: Lambda=-5.22357902D-07. 1 2 3 0.00223908 0.00000249 0.00000000 0.00000152 0.00000036 0.00000036 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 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 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 2.37290 2.82180 2.62423 2.67579 2.61986 2.66437 1.93059 2.66316 2.53063 2.76850 2.47717 2.90344 2.91787 2.10072 2.66600 2.68374 2.67399 2.08584 2.08598 2.08524 2.78021 2.05338 2.66394 2.07271 2.67354 2.06833 2.67469 2.06972 2.66769 2.07002 2.07416 2.06981 2.21301 2.22814 1.83507 2.01787 2.15634 2.10893 1.83918 2.13254 1.92542 1.91774 1.84313 2.01466 1.86529 1.88864 2.26559 1.87878 2.13881 2.07504 2.13298 2.07479 1.93548 1.92582 1.93781 1.88606 1.89771 1.87923 1.90478 2.26971 2.10870 1.96686 2.12233 2.19372 2.10686 2.08806 2.08818 2.10270 2.10259 2.07789 2.09967 2.20587 1.97765 2.09575 2.09153 2.09590 2.09943 2.08861 2.09515 2.19079 1.99780 2.09459 2.08684 2.09748 2.09886 2.55032 -1.49228 0.54082 -0.73703 1.50355 -2.74653 -0.11082 3.03504 -3.13301 0.01284 -3.03452 0.13093 -0.01371 -3.13145 -3.13165 0.00512 0.00008 3.13685 -0.00237 3.14107 -3.13439 0.00905 -0.00002 -3.13866 0.00853 3.12510 3.13997 -0.00303 0.00155 3.14120 -0.94626 2.22530 -3.13279 0.03877 1.04923 -2.06239 3.02722 0.93802 -1.14414 -1.06548 3.12851 1.04634 1.02291 -1.06629 3.13473 -0.00839 3.13058 3.13709 -0.00713 -3.11346 0.04274 -0.00083 -3.12781 3.11190 -0.03329 0.00028 3.13827 0.00091 -3.13918 -3.13744 0.00565 0.00152 -3.13687 3.12850 -0.00989 -0.00042 3.13894 -3.13847 0.00089 -0.00164 -3.14102 3.13674 -0.00263 0.00110 3.14047 -3.13825 0.00112 0.00006 -0.00009 -0.00002 0.00000 0.00001 -0.00004 0.00008 0.00001 -0.00006 0.00010 -0.00007 0.00017 0.00010 -0.00003 -0.00006 0.00000 0.00004 0.00006 0.00004 0.00004 0.00012 0.00004 0.00013 0.00004 0.00008 -0.00001 0.00014 0.00001 0.00004 0.00003 -0.00001 0.00002 0.00007 -0.00012 0.00006 0.00001 -0.00001 0.00000 0.00003 0.00005 0.00006 -0.00003 -0.00004 -0.00005 0.00003 0.00003 0.00001 -0.00004 0.00003 0.00014 -0.00014 0.00000 0.00001 0.00001 0.00003 0.00000 -0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00006 0.00003 0.00003 -0.00001 -0.00001 0.00003 0.00005 -0.00008 0.00002 0.00009 -0.00001 -0.00008 0.00001 -0.00002 0.00002 -0.00003 0.00003 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00001 0.00001 -0.00003 -0.00004 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00003 0.00001 0.00000 -0.00002 -0.00002 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00003 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00004 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00003 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00004 -0.00009 -0.00003 0.00000 -0.00010 0.00012 0.00006 0.00006 -0.00008 0.00037 -0.00017 0.00013 0.00009 -0.00005 -0.00003 0.00003 0.00001 0.00006 0.00003 0.00006 -0.00003 0.00004 0.00002 0.00005 0.00009 0.00000 0.00014 0.00002 0.00002 0.00003 0.00001 0.00003 0.00002 -0.00013 0.00004 -0.00003 0.00012 -0.00009 0.00000 0.00005 0.00001 -0.00003 -0.00015 -0.00006 0.00011 0.00012 -0.00006 -0.00003 0.00009 0.00003 -0.00005 0.00002 0.00004 -0.00005 -0.00021 0.00000 0.00013 0.00010 0.00000 -0.00003 0.00003 -0.00002 -0.00009 0.00011 -0.00003 -0.00002 0.00006 0.00004 -0.00014 0.00010 -0.00003 0.00016 -0.00013 0.00002 -0.00003 0.00001 -0.00005 0.00003 0.00002 -0.00001 -0.00014 0.00015 0.00000 0.00000 -0.00001 0.00065 0.00055 0.00060 -0.00009 -0.00019 -0.00014 -0.00035 -0.00041 0.00027 0.00021 0.00050 0.00046 -0.00011 -0.00015 -0.00012 -0.00005 -0.00005 0.00003 0.00018 -0.00006 0.00010 -0.00014 0.00017 -0.00004 -0.00004 0.00000 0.00003 -0.00003 -0.00014 0.00011 0.00269 0.00250 0.00277 0.00258 0.00257 0.00238 -0.00017 -0.00016 -0.00012 -0.00023 -0.00022 -0.00019 -0.00004 -0.00003 0.00001 -0.00024 -0.00005 -0.00030 -0.00011 0.00017 0.00024 0.00035 0.00042 -0.00015 0.00010 -0.00034 -0.00009 0.00032 0.00038 0.00008 0.00014 -0.00014 -0.00010 -0.00021 -0.00017 0.00013 0.00015 -0.00012 -0.00010 -0.00008 0.00010 -0.00012 0.00006 0.00009 -0.00009 0.00007 -0.00011 -0.00003 -0.00033 -0.00002 0.00002 0.00000 -0.00006 0.00005 0.00009 -0.00005 0.00029 0.00000 0.00033 0.00028 -0.00002 -0.00007 -0.00009 0.00013 0.00005 0.00003 0.00001 0.00005 0.00005 0.00020 0.00004 -0.00003 -0.00004 0.00003 0.00000 0.00007 0.00005 0.00000 0.00002 0.00037 -0.00027 0.00016 0.00004 -0.00003 0.00000 0.00008 -0.00001 0.00014 -0.00002 -0.00016 -0.00017 0.00037 -0.00016 0.00009 -0.00008 -0.00001 0.00047 -0.00041 -0.00005 -0.00003 0.00002 0.00023 -0.00005 -0.00015 -0.00004 0.00001 -0.00009 0.00009 -0.00015 0.00009 0.00006 -0.00003 -0.00001 0.00004 0.00011 -0.00017 0.00006 0.00010 0.00002 -0.00012 0.00004 -0.00013 0.00009 -0.00005 0.00009 -0.00004 0.00002 -0.00002 0.00001 -0.00003 0.00011 -0.00009 -0.00290 -0.00303 -0.00332 -0.00018 -0.00031 -0.00060 0.00182 0.00128 -0.00037 -0.00091 -0.00167 -0.00144 0.00060 0.00084 -0.00083 -0.00022 0.00006 0.00066 0.00038 0.00012 -0.00047 -0.00074 -0.00055 0.00005 -0.00003 -0.00028 0.00024 -0.00012 -0.00021 0.00006 0.00045 0.00003 0.00050 0.00007 0.00054 0.00011 -0.00177 -0.00171 -0.00182 -0.00173 -0.00167 -0.00178 -0.00148 -0.00142 -0.00153 0.00094 0.00040 0.00045 -0.00009 0.00005 -0.00025 0.00045 0.00015 0.00004 0.00092 -0.00039 0.00049 -0.00079 -0.00041 -0.00012 0.00026 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0.00069 0.00056 0.00006 -0.00037 -0.00087 -0.00038 0.00001 -0.00007 -0.00028 0.00026 -0.00015 -0.00035 0.00018 0.00314 0.00252 0.00327 0.00265 0.00311 0.00249 -0.00194 -0.00187 -0.00194 -0.00196 -0.00189 -0.00196 -0.00152 -0.00145 -0.00153 0.00070 0.00035 0.00015 -0.00020 0.00021 -0.00001 0.00080 0.00058 -0.00011 0.00102 -0.00074 0.00040 -0.00047 -0.00003 -0.00004 0.00040 -0.00044 -0.00031 -0.00022 -0.00009 0.00031 0.00050 -0.00080 -0.00062 0.00001 0.00041 -0.00013 0.00028 0.00006 -0.00034 -0.00013 -0.00053 2.37291 2.82138 2.62418 2.67581 2.61976 2.66444 1.93070 2.66331 2.53050 2.76915 2.47700 2.90389 2.91824 2.10064 2.66590 2.68368 2.67412 2.08595 2.08605 2.08531 2.78023 2.05347 2.66415 2.07280 2.67360 2.06829 2.67487 2.06975 2.66777 2.07009 2.07416 2.06986 2.21340 2.22773 1.83527 2.01788 2.15644 2.10883 1.83926 2.13258 1.92557 1.91768 1.84282 2.01443 1.86577 1.88861 2.26563 1.87867 2.13888 2.07554 2.13252 2.07476 1.93550 1.92579 1.93783 1.88601 1.89769 1.87929 1.90479 2.26958 2.10882 1.96670 2.12233 2.19388 2.10680 2.08803 2.08827 2.10285 2.10228 2.07805 2.09973 2.20605 1.97741 2.09582 2.09137 2.09600 2.09933 2.08873 2.09512 2.19079 1.99764 2.09475 2.08682 2.09759 2.09877 2.54807 -1.49476 0.53810 -0.73730 1.50305 -2.74727 -0.10934 3.03591 -3.13312 0.01214 -3.03569 0.12995 -0.01321 -3.13076 -3.13260 0.00485 0.00009 3.13754 -0.00181 3.14113 -3.13476 0.00818 -0.00040 -3.13865 0.00845 3.12483 3.14023 -0.00317 0.00120 3.14137 -0.94312 2.22782 -3.12953 0.04142 1.05234 -2.05990 3.02529 0.93616 -1.14608 -1.06744 3.12662 1.04438 1.02139 -1.06774 3.13321 -0.00769 3.13093 3.13724 -0.00733 -3.11325 0.04273 -0.00003 -3.12724 3.11179 -0.03227 -0.00046 3.13867 0.00044 -3.13921 -3.13748 0.00606 0.00108 -3.13718 3.12828 -0.00998 -0.00011 3.13943 -3.13927 0.00027 -0.00163 -3.14061 3.13662 -0.00236 0.00115 3.14013 -3.13838 0.00060 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000173 0.000042 0.009073 0.002239 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.583439e-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 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 8 8 9 9 9 10 11 12 12 13 13 15 15 16 16 17 18 14 6 7 11 7 17 24 10 11 14 17 8 9 19 10 12 13 20 21 22 14 23 15 25 16 26 18 27 18 28 29 30 1.2557 1.4932 1.3887 1.416 1.3864 1.4099 1.0216 1.4093 1.3392 1.465 1.3109 1.5364 1.5441 1.1117 1.4108 1.4202 1.415 1.1038 1.1039 1.1035 1.4712 1.0866 1.4097 1.0968 1.4148 1.0945 1.4154 1.0953 1.4117 1.0954 1.0976 1.0953 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 6 6 7 7 7 17 10 14 2 2 2 8 8 9 2 2 3 6 6 12 6 6 6 20 20 21 4 4 7 2 2 4 8 8 15 8 8 16 1 1 5 12 12 18 13 13 18 3 3 5 15 15 16 2 2 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 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 7 11 11 17 24 24 11 17 8 9 19 9 19 19 3 10 10 12 13 13 20 21 22 21 22 22 7 14 14 4 23 23 15 25 25 16 26 26 5 10 10 18 27 27 18 28 28 5 29 29 16 30 30 126.7959 127.6628 105.1419 115.6154 123.5493 120.8329 105.3773 122.1856 110.3183 109.8782 105.6038 115.4317 106.8731 108.2113 129.809 107.646 122.5445 118.8912 122.2105 118.8766 110.895 110.3411 111.0285 108.063 108.7308 107.6717 109.1359 130.0445 120.8193 112.6928 121.6008 125.6906 120.714 119.637 119.6437 120.4759 120.4695 119.0544 120.3021 126.387 113.3109 120.0779 119.8356 120.0862 120.2883 119.6685 120.0431 125.523 114.4657 120.0112 119.5674 120.1766 120.2559 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 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 7 7 7 11 11 11 6 6 11 11 6 6 7 7 17 17 24 24 7 7 24 24 11 11 10 10 17 17 14 14 2 2 9 9 19 19 2 2 2 8 8 8 19 19 19 2 2 3 3 6 6 13 13 6 6 12 12 4 4 7 7 8 8 25 25 8 8 26 26 12 12 27 27 13 13 28 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 6 6 6 6 6 6 7 7 7 7 11 11 11 11 7 7 7 7 17 17 17 17 10 10 11 11 14 14 17 17 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 8 9 19 8 9 19 3 10 3 10 4 23 4 23 2 10 2 10 5 29 5 29 7 14 2 23 1 10 3 29 12 13 12 13 12 13 20 21 22 20 21 22 20 21 22 4 14 4 14 15 25 15 25 16 26 16 26 1 5 1 5 18 27 18 27 18 28 18 28 16 30 16 30 15 30 15 146.1227 -85.5014 30.9869 -42.2288 86.1472 -157.3645 -6.3495 173.895 -179.5085 0.736 -173.8651 7.5016 -0.7856 -179.4188 -179.4301 0.2935 0.0047 179.7283 -0.136 179.9702 -179.5874 0.5188 -0.001 -179.8321 0.4885 179.0552 179.9069 -0.1734 0.089 179.9774 -54.2169 127.5004 -179.4958 2.2215 60.1163 -118.1664 173.4471 53.7449 -65.5544 -61.0474 179.2504 59.9511 58.6085 -61.0937 179.607 -0.4807 179.3689 179.7421 -0.4084 -178.3882 2.4488 -0.0475 -179.2105 178.2989 -1.9073 0.016 179.8097 0.0521 -179.8618 -179.7622 0.3239 0.087 -179.7296 179.25 -0.5666 -0.0241 179.8478 -179.8208 0.0511 -0.0939 -179.967 179.7222 -0.1508 0.0628 179.9357 -179.8086 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.1652999999999 AuxInfo=1/0/N:9,18,15,16,12,13,17,11,6,8,10,7,14,3,5,4,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.2,16.2,18.1/rA:30O1NNN2N2CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2;s2s3;s6;s6;s4s7;s2s4;s8;s8;s1s5s10;s12;s13;s3s5;s15s16;s6;s9;s9;s9;s11;s3;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.678464 0.000000 4.131766 2.539052 0.000000 3.109280 2.295215 3.629228 0.000000 2.299192 4.140997 2.411634 3.788523 0.000000 6.117996 1.488452 3.190459 3.734319 5.281996 0.000000 3.659491 1.398037 1.397452 2.299471 2.761283 2.575137 0.000000 7.039129 2.455042 4.596863 4.255241 6.530982 1.518741 3.783557 0.000000 6.679883 2.473459 3.602674 4.504243 5.710045 1.531018 3.250543 2.544085 0.000000 2.412283 2.266217 2.469848 1.395778 2.431396 3.714890 1.420556 4.653677 4.389878 0.000000 4.356292 1.437031 3.633214 1.337265 4.561594 2.633435 2.253085 2.952953 3.511385 2.192305 0.000000 7.602711 3.300950 5.185238 4.934618 7.078644 2.514882 4.474042 1.403134 3.755440 5.308771 3.742533 0.000000 7.654325 3.281459 5.616470 4.671573 7.408625 2.550106 4.667769 1.401789 2.972118 5.336682 3.346003 2.424899 0.000000 1.200707 3.667836 2.935803 2.589032 1.462028 5.049651 2.520389 6.084631 5.608453 1.470205 3.632200 6.671602 6.801805 0.000000 8.664039 4.524355 6.554700 5.857653 8.349447 3.806274 5.756357 2.426542 4.899491 6.442116 4.665623 1.397542 2.797379 7.822778 0.000000 8.709799 4.510286 6.900340 5.638723 8.630784 3.829350 5.908093 2.425295 4.329146 6.465469 4.354928 2.796428 1.397681 7.934332 2.420452 0.000000 3.494549 3.750471 1.433782 4.148203 1.293559 4.598796 2.389209 5.969242 4.946650 2.769245 4.561409 6.505085 6.954872 2.443860 7.850886 8.226929 0.000000 9.173005 5.021830 7.304830 6.170010 9.052570 4.321625 6.372713 2.803206 5.132708 6.953231 4.927013 2.423144 2.423733 8.394122 1.398486 1.398417 8.623146 0.000000 6.380814 2.115367 2.952236 4.359588 5.225214 1.128263 2.765080 2.162325 2.169888 4.068821 3.422396 2.601900 3.426917 5.246842 3.983770 4.564269 4.361169 4.787390 0.000000 7.764293 3.432616 4.488276 5.530305 6.708565 2.179259 4.267721 2.757363 1.098342 5.456655 4.446200 3.832784 3.054657 6.677438 4.837866 4.248539 5.851067 5.010038 2.562443 0.000000 6.401629 2.787816 3.052443 4.709099 5.156405 2.193745 3.076470 3.499777 1.095728 4.283202 3.966482 4.598508 4.050476 5.291340 5.838144 5.417516 4.286828 6.181414 2.480485 1.771852 0.000000 6.627057 2.723169 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AuxInfo=1/0/N:9,18,15,16,12,13,17,11,6,8,10,7,14,3,5,4,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.2,16.2,18.1/rA:30O1NNN2N2CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2;s2s3;s6;s6;s4s7;s2s4;s8;s8;s1s5s10;s12;s13;s3s5;s15s16;s6;s9;s9;s9;s11;s3;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.695273 0.000000 4.165757 2.513092 0.000000 3.123589 2.293765 3.620400 0.000000 2.362082 4.150383 2.419499 3.824275 0.000000 6.141282 1.493232 3.175829 3.731190 5.293701 0.000000 3.684629 1.388682 1.386369 2.297805 2.776993 2.577255 0.000000 7.075001 2.486696 4.503189 4.331986 6.501387 1.536434 3.760868 0.000000 6.728911 2.486330 3.789592 4.427214 5.848588 1.544070 3.348795 2.604290 0.000000 2.435799 2.259763 2.452892 1.409284 2.452885 3.712441 1.410787 4.672578 4.408833 0.000000 4.367470 1.415967 3.593826 1.339153 4.572446 2.611229 2.227253 3.050214 3.385312 2.186392 0.000000 7.077669 2.997393 4.816530 4.476107 6.610885 2.546761 4.075627 1.420176 3.909637 4.831008 3.371886 0.000000 8.232817 3.650614 5.742642 5.325078 7.761244 2.584683 4.987626 1.415013 2.960756 5.838635 3.987209 2.441332 0.000000 1.255686 3.657347 2.911902 2.611229 1.465026 5.041337 2.506310 6.080041 5.654591 1.471221 3.632291 6.154311 7.283240 0.000000 8.219526 4.336971 6.211060 5.545512 7.923520 3.853131 5.442383 2.459514 5.063634 6.074241 4.464992 1.409694 2.823656 7.388331 0.000000 9.236438 4.814262 6.957274 6.253602 8.909689 3.880315 6.158284 2.456521 4.374876 6.905945 4.948428 2.818493 1.414774 8.355649 2.442958 0.000000 3.554430 3.713466 1.409922 4.145946 1.310862 4.563990 2.366436 5.861452 5.096888 2.756089 4.522861 6.057770 7.120991 2.431165 7.421568 8.315836 0.000000 9.235610 5.096407 7.160883 6.353755 8.986074 4.380072 6.353276 2.844415 5.255538 7.012090 5.153602 2.447553 2.451329 8.406879 1.415387 1.411680 8.451444 0.000000 6.359525 2.087705 2.807718 4.357447 5.138082 1.111652 2.688316 2.141937 2.166284 4.019850 3.417612 2.799635 3.255297 5.172244 4.122729 4.446896 4.204817 4.798296 0.000000 7.781173 3.448597 4.541156 5.496319 6.745224 2.195036 4.299539 2.889733 1.103779 5.452176 4.396579 4.231282 2.908946 6.671456 5.239852 4.245770 5.867722 5.249868 2.503192 0.000000 6.306157 2.693668 3.284257 4.453179 5.237675 2.188057 3.098084 3.544594 1.103855 4.159373 3.680385 4.725681 4.054859 5.210849 5.981340 5.469563 4.454909 6.295773 2.511221 1.786726 0.000000 6.821735 2.797720 4.501572 4.297353 6.296592 2.196487 3.795481 2.883398 1.103464 4.575455 3.235724 4.222744 2.923841 5.876965 5.240821 4.265979 5.732028 5.262850 3.095725 1.793935 1.782035 0.000000 5.284349 2.190459 4.594404 2.161458 5.654839 2.912284 3.263113 2.858463 3.588672 3.245112 1.086603 3.205586 3.489102 4.660749 4.042977 4.272696 5.593277 4.515087 3.875041 4.489910 4.130162 3.199453 0.000000 5.185376 2.848201 1.021625 4.426080 3.323194 3.005432 2.128670 4.343617 3.541126 3.392348 4.143842 4.740364 5.523538 3.932559 6.122591 6.750423 2.123234 7.009092 2.345308 4.077532 3.051586 4.438620 5.035622 0.000000 6.373419 2.784578 4.210008 4.104730 5.841108 2.733554 3.551907 2.181859 4.256747 4.257433 3.243114 1.096830 3.436170 5.450465 2.172507 3.915257 5.328871 3.439135 2.745754 4.713205 4.870821 4.690375 3.377765 4.224002 0.000000 8.509512 3.952287 5.943408 5.644328 7.989321 2.811931 5.245165 2.184237 2.571825 6.122355 4.327469 3.440395 1.094512 7.548778 3.918034 2.168768 7.320017 3.435180 3.540433 2.339451 3.657475 2.361930 3.861041 5.684797 4.350661 0.000000 8.464469 5.017543 6.705933 5.991346 8.243467 4.719539 5.973453 3.448997 6.037085 6.495538 5.073078 2.173270 3.918889 7.705334 1.095251 3.437150 7.808716 2.181086 4.872430 6.252865 6.893773 6.250084 4.712515 6.665134 2.497114 5.013275 0.000000 10.160013 5.739716 7.902027 7.124779 9.873152 4.758653 7.102988 3.445043 4.987863 7.835573 5.816753 3.913886 2.176166 9.298515 3.437596 1.095407 9.273756 2.177415 5.354971 4.724319 6.090516 4.751569 5.060781 7.667546 5.010643 2.488523 4.345464 0.000000 4.448728 4.606885 2.115280 5.237413 2.088626 5.239561 3.336058 6.562887 5.687731 3.852708 5.544358 6.766283 7.805932 3.430490 8.124433 9.012446 1.097596 9.157213 4.700193 6.321137 4.969711 6.432654 6.597362 2.391228 6.028974 7.972927 8.495512 9.961547 0.000000 10.157527 6.156862 8.217788 7.279958 9.994088 5.475296 7.400982 3.939711 6.321312 8.000430 6.124877 3.440463 3.444710 9.379065 2.182093 2.179602 9.487798 1.095296 5.868625 6.266924 7.373997 6.282751 5.422018 8.068372 4.343489 4.338279 2.515010 2.511977 10.192054 0.000000 1.0438918 0.2212240 0.2079663 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= 198 198 198 198 198 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 45564 LenC2= 7873 LenP2D= 26335. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 9.35D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 197 197 197 197 197 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -795.409903878287 -794.533963537039 0.875940341248 -795.392514011006 -0.858550473966 -795.735013969566 -0.342499958560 -795.739829042735 -0.004815073169 -795.752174446140 -0.012345403405 -795.753463299471 -0.001288853331 -795.753730789785 -0.000267490314 -795.753832177328 -0.000101387544 -795.753852512512 -0.000020335183 -795.753856765567 -0.000004253055 -795.753983461737 -0.000126696170 -795.753983307714 0.000000154023 -795.753983806348 -0.000000498634 -795.753983877241 -0.000000070893 -795.753983913828 -0.000000036587 -795.753983916644 -0.000000002816 -795.753983916794 -0.000000000150 -795.753983916821 -0.000000000027 -795.753983916835 -0.000000000014 -795.753983917 20 7.924723919439e+02 -4.305710534789e+03 1.490766633206e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.86450987e+00 -1.33912068e+00 -2.58937648e+00 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 8 7 7 7 7 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 0.046827036 0.034299721 0.058363943 0.011799387 0.002004161 0.005411852 0.005315299 0.009084832 0.014952440 -0.004834323 0.005327122 0.005660758 0.011830710 -0.002227593 -0.001081233 0.003245709 -0.006767903 -0.002420159 0.002547308 0.001616478 0.003603060 0.007315277 -0.006418855 -0.006424464 -0.001424180 0.005086102 -0.007036633 -0.003149507 -0.003791143 -0.006177966 0.007918271 -0.009823357 -0.011484515 0.001600580 -0.004191969 0.000482225 0.001886634 0.006822070 -0.003348823 -0.045572308 -0.030429043 -0.052465401 -0.003274808 -0.009876089 0.005417790 -0.005161764 0.009599767 0.000948356 -0.019890873 -0.003739347 -0.009167509 -0.009432368 0.000072830 0.005961222 -0.002018736 0.009656615 0.005044928 -0.002869984 -0.002503050 -0.001796696 0.005564240 -0.001527390 -0.002565375 0.000359121 0.001943132 0.002689901 -0.002479111 0.000797421 0.001770669 -0.001917978 -0.005899176 -0.009007227 0.003102317 -0.003571334 -0.001351901 0.000383248 0.003005991 -0.001852964 -0.001406154 -0.003143970 0.001622285 -0.001903289 0.003210449 0.000400661 -0.000959482 0.001371378 0.001855591 -0.003400270 0.000012151 0.001995183 0.058363943 0.013031758 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -795.756695558117 -795.762784105535 -0.006088547418 -795.762787726734 -0.000003621199 -795.762793732670 -0.000006005936 -795.762802348058 -0.000008615389 -795.762813257774 -0.000010909716 -795.762854094061 -0.000040836287 -795.762854486000 -0.000000391939 -795.762854419669 0.000000066331 -795.762854506555 -0.000000086886 -795.762854508495 -0.000000001940 -795.762854508768 -0.000000000274 -795.762854508841 -0.000000000073 -795.762854508836 0.000000000005 -795.762854508816 0.000000000020 -795.762854509 15 7.920255246706e+02 -4.294887853157e+03 1.485560820241e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 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1.13255 0.85912 0.97973 0.85776 1.19451 1.08466 1.08489 0.33626 0.36493 0.30525 1.15924 0.83092 0.83104 0.70502 0.97034 1.07768 1.02817 0.10337 0.29752 0.18638 1.15911 0.83116 0.82746 0.71294 0.99590 1.09355 1.04199 0.13231 0.32766 0.24841 1.15988 0.83018 0.89642 0.77956 0.92036 0.92767 1.04013 -0.04119 0.24158 0.27293 1.15982 0.83029 0.89356 0.73031 1.12600 0.89246 0.89329 0.27544 0.18909 0.01222 1.17437 0.81401 0.73180 0.61890 0.80863 0.93166 0.84933 0.06779 0.12792 0.06726 1.17422 0.81417 0.76176 0.19509 0.85763 0.86390 0.88728 -0.05116 0.11389 0.04693 1.17438 0.81395 0.75122 0.42312 0.87944 0.85966 0.84901 -0.12350 -0.02695 -0.01123 1.17422 0.81428 0.72425 0.70545 0.93375 0.89180 0.89224 0.22922 0.16216 0.18150 1.17427 0.81402 0.75405 0.43082 0.91465 0.85621 0.84872 -0.03549 0.19221 0.17794 1.17439 0.81417 0.77796 0.43700 0.93703 0.83408 0.80219 0.12366 0.18512 0.14128 1.17438 0.81402 0.75151 0.55342 0.92109 0.84637 0.84798 0.15071 0.18325 0.11027 1.17438 0.81402 0.75055 0.57173 0.89740 0.85549 0.86297 0.04326 0.22454 0.20955 1.17452 0.81403 0.78872 0.27953 0.89109 0.78622 0.81690 0.18300 0.14975 0.08250 1.17442 0.81413 0.75603 0.53104 0.89378 0.85363 0.85674 -0.00840 0.17425 0.18956 1.17441 0.81412 0.75504 0.53404 0.91216 0.85045 0.84157 0.12938 0.13718 0.08572 1.17446 0.81427 0.78136 0.42223 0.80535 0.84736 0.90693 0.15762 0.17320 0.15685 1.17443 0.81415 0.75679 0.53989 0.91526 0.83743 0.84750 0.11607 0.09228 0.13829 0.51455 0.27895 0.50872 0.25938 0.51020 0.25577 0.50828 0.25242 0.51030 0.19779 0.49007 0.19483 0.51468 0.23592 0.51766 0.23360 0.51503 0.24832 0.51528 0.25193 0.51183 0.25029 0.51490 0.24768 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 O N N N N 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 -0.199674 -0.189696 -0.370488 -0.027503 -0.002487 -0.191666 0.336293 0.410883 -0.708875 -0.127388 -0.226882 -0.352997 -0.403887 0.033734 -0.235173 -0.234058 -0.239647 -0.232088 0.206501 0.231903 0.234025 0.239300 0.291910 0.315097 0.249402 0.248739 0.236650 0.232781 0.237875 0.237413 0.00000 -4.09611899e+00 -9.50591144e-01 -2.74853647e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -10.4113 -2.4162 -6.9861 12.7686 -136.7423 -100.4884 -100.1282 -8.2748 -20.2951 -2.6335 -24.2893 11.9646 12.3247 -8.2748 -20.2951 -2.6335 -271.0863 3.7977 -22.3623 -1.6929 11.6063 -37.1758 -16.8910 -21.2932 -7.7850 14.5847 -6287.7683 -575.6298 -927.5341 46.0491 -274.9158 75.6277 -5.3355 5.9512 -4.0871 -1018.7317 -1098.6160 -222.2129 -65.6834 -11.5777 -4.4247 0 -795.7628545 3.337E-9 6.01E-5 -18.0585308,8.8953843,9.1631464,-6.1521332,-15.088941,-1.9579282 C01 [X(C13H12N4O1)] -4.096119 -0.9505911 -2.7485365 @ 0.000008433 0.000057411 0.000055813 0.000147866 0.000004604 -0.000173623 0.000083334 -0.000018886 0.000078367 -0.000044832 -0.000030622 -0.000058382 -0.000112731 -0.000084435 -0.000124600 0.000044138 -0.000051061 0.000055552 0.000018358 -0.000046260 0.000075931 -0.000078525 -0.000165205 0.000047057 0.000019426 0.000034337 0.000019054 -0.000160073 0.000025440 -0.000077521 -0.000035841 0.000027191 0.000041688 0.000037944 0.000061275 -0.000009126 0.000047008 0.000128366 0.000059847 0.000145929 -0.000020285 0.000090614 -0.000022598 -0.000064627 0.000058909 -0.000051469 0.000040037 -0.000002361 0.000053363 0.000072045 -0.000008057 -0.000092096 0.000009888 -0.000019182 0.000079109 0.000036172 0.000023598 -0.000043974 0.000001231 -0.000037077 0.000033403 0.000014179 -0.000016138 -0.000005808 0.000042510 -0.000010310 -0.000033522 0.000018803 0.000012418 -0.000044283 -0.000021571 -0.000056997 0.000044447 -0.000010600 -0.000002576 0.000028637 -0.000061987 -0.000042559 0.000011904 -0.000014095 0.000000250 -0.000038321 0.000004290 -0.000010524 -0.000017307 -0.000014529 0.000014649 -0.000021920 0.000026386 0.000015286 228.1652999999999 AuxInfo=1/0/N:9,18,15,16,12,13,17,11,6,8,10,7,14,3,5,4,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.2,16.2,18.1/rA:30O1NNN2N2CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2;s2s3;s6;s6;s4s7;s2s4;s8;s8;s1s5s10;s12;s13;s3s5;s15s16;s6;s9;s9;s9;s11;s3;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000264783 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C13H12N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.1652999999999 0 1 AuxInfo=1/0/N:9,18,15,16,12,13,17,11,6,8,10,7,14,3,5,4,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.2,16.2,18.1/rA:30O1NNN2N2CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2;s2s3;s6;s6;s4s7;s2s4;s8;s8;s1s5s10;s12;s13;s3s5;s15s16;s6;s9;s9;s9;s11;s3;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2512.inp" -scrdir="/scratch/" chk=000264783-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 000264783 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 16 14 14 14 14 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 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 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 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| 0.000183 0.000061 0.028756 0.009671 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.222689e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1221.5386363958 204 480 204 63 63 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 30 30 30 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 0 228.1652999999999 AuxInfo=1/0/N:9,18,15,16,12,13,17,11,6,8,10,7,14,3,5,4,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.2,16.2,18.1/rA:30O1NNN2N2CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2;s2s3;s6;s6;s4s7;s2s4;s8;s8;s1s5s10;s12;s13;s3s5;s15s16;s6;s9;s9;s9;s11;s3;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.695273 0.000000 4.165757 2.513093 0.000000 3.123589 2.293766 3.620400 0.000000 2.362083 4.150384 2.419499 3.824275 0.000000 6.141283 1.493232 3.175829 3.731191 5.293701 0.000000 3.684629 1.388683 1.386369 2.297805 2.776993 2.577255 0.000000 7.075001 2.486696 4.503189 4.331986 6.501387 1.536433 3.760868 0.000000 6.728911 2.486329 3.789591 4.427215 5.848587 1.544070 3.348794 2.604290 0.000000 2.435799 2.259763 2.452892 1.409285 2.452885 3.712441 1.410787 4.672578 4.408833 0.000000 4.367471 1.415967 3.593826 1.339154 4.572446 2.611228 2.227253 3.050214 3.385311 2.186393 0.000000 7.077670 2.997393 4.816530 4.476108 6.610885 2.546761 4.075627 1.420177 3.909638 4.831009 3.371887 0.000000 8.232817 3.650613 5.742642 5.325079 7.761243 2.584682 4.987625 1.415012 2.960756 5.838635 3.987209 2.441332 0.000000 1.255686 3.657347 2.911902 2.611229 1.465026 5.041338 2.506310 6.080041 5.654591 1.471221 3.632292 6.154311 7.283240 0.000000 8.219527 4.336971 6.211060 5.545512 7.923520 3.853131 5.442382 2.459515 5.063635 6.074242 4.464992 1.409694 2.823656 7.388331 0.000000 9.236438 4.814261 6.957273 6.253602 8.909688 3.880314 6.158283 2.456521 4.374876 6.905945 4.948428 2.818493 1.414773 8.355649 2.442959 0.000000 3.554431 3.713467 1.409922 4.145946 1.310862 4.563990 2.366436 5.861452 5.096888 2.756088 4.522861 6.057769 7.120991 2.431165 7.421568 8.315835 0.000000 9.235610 5.096406 7.160883 6.353755 8.986074 4.380072 6.353275 2.844415 5.255538 7.012090 5.153601 2.447552 2.451329 8.406879 1.415386 1.411681 8.451443 0.000000 6.359525 2.087705 2.807717 4.357447 5.138082 1.111652 2.688315 2.141937 2.166284 4.019850 3.417612 2.799635 3.255297 5.172244 4.122730 4.446895 4.204817 4.798296 0.000000 7.781173 3.448597 4.541156 5.496320 6.745224 2.195037 4.299539 2.889732 1.103779 5.452176 4.396579 4.231283 2.908946 6.671456 5.239852 4.245769 5.867722 5.249868 2.503193 0.000000 6.306157 2.693669 3.284256 4.453179 5.237675 2.188058 3.098084 3.544594 1.103855 4.159373 3.680385 4.725682 4.054859 5.210849 5.981340 5.469563 4.454909 6.295773 2.511221 1.786727 0.000000 6.821735 2.797719 4.501572 4.297354 6.296592 2.196488 3.795481 2.883397 1.103464 4.575455 3.235724 4.222744 2.923840 5.876965 5.240821 4.265978 5.732028 5.262850 3.095725 1.793935 1.782035 0.000000 5.284349 2.190459 4.594405 2.161459 5.654840 2.912285 3.263113 2.858463 3.588672 3.245113 1.086603 3.205587 3.489102 4.660749 4.042977 4.272696 5.593277 4.515087 3.875041 4.489911 4.130163 3.199453 0.000000 5.185376 2.848201 1.021624 4.426080 3.323194 3.005432 2.128670 4.343617 3.541125 3.392347 4.143841 4.740364 5.523538 3.932559 6.122591 6.750422 2.123234 7.009092 2.345308 4.077532 3.051585 4.438620 5.035623 0.000000 6.373419 2.784577 4.210008 4.104730 5.841107 2.733553 3.551906 2.181859 4.256747 4.257433 3.243113 1.096830 3.436170 5.450465 2.172507 3.915256 5.328870 3.439135 2.745754 4.713205 4.870821 4.690375 3.377765 4.224001 0.000000 8.509513 3.952287 5.943408 5.644328 7.989321 2.811932 5.245165 2.184237 2.571826 6.122356 4.327469 3.440395 1.094512 7.548779 3.918034 2.168767 7.320017 3.435179 3.540433 2.339452 3.657476 2.361930 3.861041 5.684797 4.350660 0.000000 8.464470 5.017543 6.705933 5.991346 8.243467 4.719538 5.973453 3.448997 6.037085 6.495538 5.073078 2.173270 3.918888 7.705334 1.095250 3.437149 7.808715 2.181085 4.872430 6.252865 6.893773 6.250083 4.712515 6.665134 2.497114 5.013275 0.000000 10.160014 5.739716 7.902026 7.124779 9.873152 4.758653 7.102987 3.445043 4.987863 7.835573 5.816753 3.913887 2.176166 9.298515 3.437597 1.095407 9.273756 2.177416 5.354971 4.724319 6.090517 4.751568 5.060781 7.667545 5.010643 2.488523 4.345464 0.000000 4.448728 4.606886 2.115280 5.237413 2.088625 5.239562 3.336058 6.562887 5.687730 3.852707 5.544358 6.766284 7.805932 3.430490 8.124434 9.012446 1.097596 9.157212 4.700192 6.321136 4.969711 6.432654 6.597362 2.391229 6.028974 7.972927 8.495512 9.961547 0.000000 10.157528 6.156862 8.217788 7.279959 9.994089 5.475296 7.400982 3.939711 6.321312 8.000430 6.124877 3.440463 3.444711 9.379066 2.182093 2.179603 9.487798 1.095296 5.868625 6.266924 7.373998 6.282751 5.422018 8.068372 4.343489 4.338279 2.515010 2.511977 10.192054 0.000000 C13H12N4O 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 0 228.1652999999999 AuxInfo=1/0/N:9,18,15,16,12,13,17,11,6,8,10,7,14,3,5,4,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.2,16.2,18.1/rA:30O1NNN2N2CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2;s2s3;s6;s6;s4s7;s2s4;s8;s8;s1s5s10;s12;s13;s3s5;s15s16;s6;s9;s9;s9;s11;s3;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0438917 0.2212240 0.2079663 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= 45564 LenC2= 7873 LenP2D= 26335. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 9.35D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 197 197 198 198 198 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -795.418871301507 -794.361877151599 1.056994149908 -795.334616967039 -0.972739815440 -795.745668716061 -0.411051749022 -795.750106005611 -0.004437289550 -795.761270027683 -0.011164022073 -795.762446959126 -0.001176931442 -795.762727615104 -0.000280655978 -795.762778662679 -0.000051047575 -795.762799613608 -0.000020950930 -795.762802324409 -0.000002710800 -795.762867616725 -0.000065292317 -795.762867879424 -0.000000262699 -795.762867960944 -0.000000081520 -795.762868093009 -0.000000132065 -795.762868099678 -0.000000006668 -795.762868100026 -0.000000000348 -795.762868100109 -0.000000000083 -795.762868100111 -0.000000000002 -795.762868100115 -0.000000000004 -795.762868100 20 7.920254724570e+02 -4.294887685486e+03 1.485560708533e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078207. IVT= 146242 IEndB= 146242 NGot= 939524096 MDV= 720753350 LenX= 720753350 LenY= 720711293 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= 20910 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222940972. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.55D-15 1.08D-09 XBig12= 4.88D+02 1.26D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.55D-15 1.08D-09 XBig12= 1.78D+02 2.28D+00. 90 vectors produced by pass 2 Test12= 9.55D-15 1.08D-09 XBig12= 6.95D-01 9.92D-02. 90 vectors produced by pass 3 Test12= 9.55D-15 1.08D-09 XBig12= 5.59D-04 2.12D-03. 71 vectors produced by pass 4 Test12= 9.55D-15 1.08D-09 XBig12= 9.91D-08 2.92D-05. 17 vectors produced by pass 5 Test12= 9.55D-15 1.08D-09 XBig12= 7.83D-12 3.41D-07. 3 vectors produced by pass 6 Test12= 9.55D-15 1.08D-09 XBig12= 2.23D-15 4.40D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 451 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.380 0.156 145.259 -13.526 2.811 118.080 430.104 38.376 311.018 -24.608 22.758 228.840 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2026S Tue Mar 6 00:01:21 2018 -18.72356 -14.08916 -14.08772 -14.00557 -14.00037 -10.00584 -9.99871 -9.99825 -9.99271 -9.97102 -9.94792 -9.94068 -9.93361 -9.93180 -9.93159 -9.93104 -9.93066 -9.92782 -0.97675 -0.93494 -0.92071 -0.84916 -0.82591 -0.80226 -0.74761 -0.71461 -0.70153 -0.68984 -0.63013 -0.61569 -0.60763 -0.58654 -0.57078 -0.56066 -0.51587 -0.50848 -0.49229 -0.47751 -0.45480 -0.44150 -0.43867 -0.42811 -0.42168 -0.41248 -0.40545 -0.39831 -0.39293 -0.37283 -0.36366 -0.36175 -0.34607 -0.34038 -0.33649 -0.32826 -0.32394 -0.26690 -0.26090 -0.25302 -0.24677 -0.22840 -0.22215 -0.20391 -0.18657 -0.07252 -0.06963 -0.06321 -0.04392 -0.02326 -0.00030 0.05038 0.05694 0.06898 0.07078 0.08074 0.08799 0.10134 0.10901 0.11019 0.11395 0.12155 0.12350 0.13155 0.13450 0.13804 0.14461 0.15169 0.16775 0.18590 0.19691 0.20291 0.20580 0.20974 0.21580 0.22846 0.23200 0.23380 0.24664 0.25005 0.25814 0.26502 0.27277 0.27570 0.28408 0.29382 0.30129 0.31033 0.31672 0.32278 0.32813 0.33478 0.33889 0.34555 0.34943 0.36499 0.36788 0.37164 0.38246 0.38587 0.39004 0.40495 0.41011 0.42071 0.42249 0.43159 0.43400 0.44988 0.46044 0.47169 0.47903 0.49797 0.50209 0.51624 0.52945 0.53652 0.54958 0.56677 0.59612 0.59927 0.60414 0.61585 0.63383 0.63850 0.64513 0.64944 0.68885 0.69894 0.70554 0.71746 0.74352 0.76049 0.77577 0.79907 0.81201 0.82156 0.83255 0.86782 0.88582 0.89688 0.90053 0.91392 0.91750 0.94584 0.96237 0.98254 1.01340 1.02342 1.02513 1.05248 1.05729 1.07369 1.08071 1.11051 1.12368 1.13384 1.16829 1.19593 1.23203 1.25878 1.29931 1.35227 1.36108 1.40862 1.45776 1.48695 1.52836 1.72872 22.28719 22.35192 22.42801 22.48836 22.51223 22.53019 22.55457 22.57286 22.60181 22.64921 22.66024 22.68050 22.75229 31.42606 31.48296 31.49947 31.54822 41.57843 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 O N N N N 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 -0.199658 -0.189647 -0.370455 -0.027475 -0.002461 -0.191726 0.336179 0.410937 -0.708869 -0.127359 -0.226887 -0.353023 -0.403880 0.033714 -0.235152 -0.234072 -0.239659 -0.232073 0.206518 0.231902 0.234024 0.239303 0.291892 0.315099 0.249412 0.248731 0.236638 0.232785 0.237861 0.237403 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 O N N N N C C C C C C C C C C C C C -0.199658 -0.189647 -0.055356 -0.027475 -0.002461 0.014792 0.336179 0.410937 -0.003640 -0.127359 0.065005 -0.103611 -0.155150 0.033714 0.001486 -0.001288 -0.001798 0.005330 0.00000 3.95472076e+00 2.91469723e+00 1.04903386e+00 2.34379972e+02 1.55594652e-01 1.45258777e+02 -1.35264932e+01 2.81131572e+00 1.18080157e+02 -6.5769 -4.9171 -0.0009 -0.0008 -0.0005 4.8362 16.2808 32.3815 47.6921 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 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 15.9968 32.3574 47.6824 89.5380 118.9291 151.1484 179.8869 217.5484 253.4311 261.7484 275.9640 326.7214 351.8683 402.1409 458.4749 463.8467 483.7057 486.9415 526.0815 533.0562 581.8964 614.4877 620.3089 640.9322 659.0736 664.4671 693.1894 706.1631 764.9750 770.1533 791.6973 798.0504 855.4860 860.0911 884.9146 926.9251 927.4776 972.6403 982.1605 991.9071 1002.1981 1006.3889 1029.0510 1048.0665 1076.3039 1077.3363 1112.9927 1145.2722 1177.2116 1182.4519 1196.5520 1213.7080 1264.4547 1295.5795 1320.0399 1328.8449 1331.7468 1357.5238 1359.0262 1383.7354 1396.6893 1417.8988 1438.8380 1474.7893 1479.9108 1486.9189 1509.5967 1529.3633 1592.3464 1595.6513 1615.7393 1637.0639 2949.4037 2996.3232 3092.9820 3101.9027 3118.6090 3124.8820 3134.1587 3146.4810 3157.1732 3170.7724 3246.3846 3534.7744 4.6916 4.3125 6.2011 5.7403 5.3125 5.5698 4.5940 3.9166 4.5232 3.4943 1.1366 7.8183 4.4615 2.7958 3.7243 3.4139 10.5026 2.5771 5.4796 1.4162 6.1993 5.7616 4.7974 3.6936 11.9763 5.6413 4.8791 1.6396 2.4622 3.8691 2.4216 1.8026 1.2503 7.4680 1.4598 3.2718 1.7542 2.8877 1.3998 5.8439 1.3682 2.3926 2.2940 1.9801 2.3931 2.2604 1.9302 3.2521 1.0519 2.1752 1.1223 2.1722 2.6140 1.6091 4.1399 2.7621 1.3480 1.4646 1.4081 7.8175 1.2126 3.7840 2.1885 1.0565 1.0583 2.2273 4.1880 8.2940 6.3659 6.1354 5.9647 12.4037 1.0831 1.0360 1.1001 1.1008 1.0925 1.0875 1.0866 1.0918 1.0955 1.1014 1.0986 1.0791 0.0007 0.0027 0.0083 0.0271 0.0443 0.0750 0.0876 0.1092 0.1712 0.1411 0.0510 0.4917 0.3255 0.2664 0.4612 0.4328 1.4478 0.3600 0.8935 0.2371 1.2368 1.2818 1.0876 0.8940 3.0651 1.4675 1.3813 0.4817 0.8489 1.3521 0.8943 0.6764 0.5391 3.2549 0.6735 1.6563 0.8891 1.6096 0.7956 3.3876 0.8097 1.4277 1.4312 1.2815 1.6334 1.5457 1.4088 2.5132 0.8589 1.7919 0.9467 1.8853 2.4624 1.5913 4.2502 2.8737 1.4086 1.5903 1.5322 8.8191 1.3937 4.4822 2.6694 1.3539 1.3657 2.9013 5.6231 11.4298 9.5101 9.2038 9.1745 19.5854 5.5513 5.4801 6.2005 6.2406 6.2602 6.2567 6.2890 6.3688 6.4339 6.5243 6.8217 7.9441 0.5294 0.3176 5.0069 1.0796 2.2561 2.5267 1.6051 1.0657 1.0468 3.6513 0.8113 1.2822 0.4959 0.2467 7.7483 6.6338 1.6827 34.6828 1.3979 63.0644 5.9666 1.1402 4.2234 10.0191 6.3347 27.2133 7.0473 48.1842 19.8659 11.3310 31.2461 7.4657 0.0658 7.6228 11.7527 40.7008 12.3730 11.8314 0.0727 1.5071 0.7396 25.5565 5.9886 1.3010 19.3701 22.3723 1.6775 27.7060 0.0250 71.7230 1.7440 25.2320 0.3893 15.6891 43.3406 17.0808 2.2296 17.1537 9.7386 1.3617 18.4729 6.7670 15.9406 14.0725 7.0638 13.3404 17.1965 366.7481 60.5459 21.6852 4.7000 402.1330 21.6275 10.9410 30.0988 18.4900 23.0435 7.0668 0.0655 13.9941 28.3000 16.0845 0.5050 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