Gaussian 09 GINC-KIMIK2078 CBGUSER 000258600 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 256.17539999999985 0 1 AuxInfo=1/0/N:20,14,15,11,12,10,17,19,16,8,7,13,9,18,5,6,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2/rA:34OONN2N2N2C3C3C3CC3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHH/rB:;;;;;s3;;s3s5;s8;s7;s7;s4s9;s8s11;s8s12;s3s4;s2s10;s1s6s13;s5s6;s1;s10;s10;s11;s12;s14;s15;s16;s17;s17;s19;s2;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29421.inp" -scrdir="/scratch/" chk=000258600.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000258600 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 8 9 10 10 10 11 11 12 12 13 14 15 16 17 17 19 20 20 20 18 20 17 31 7 9 16 13 16 9 19 18 19 11 12 10 14 15 13 17 21 22 14 23 15 24 18 25 26 27 28 29 30 32 33 34 1.3453 1.4646 1.432 0.9797 1.4361 1.4012 1.442 1.4016 1.334 1.3765 1.3527 1.3626 1.3802 1.4058 1.4063 1.501 1.4042 1.4037 1.4466 1.5355 1.1119 1.1094 1.3941 1.0944 1.3949 1.0891 1.4235 1.0904 1.091 1.0823 1.1071 1.1046 1.1036 1.0945 1.0944 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A58 A59 18 17 7 7 9 13 9 18 3 3 11 10 10 14 3 3 5 8 8 8 17 17 21 7 7 14 7 7 15 4 4 9 8 8 11 8 8 12 3 3 4 2 2 2 10 10 28 1 1 6 5 5 6 1 1 1 32 32 33 1 2 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 31 9 16 16 16 19 19 11 12 12 14 15 15 5 13 13 17 21 22 21 22 22 14 23 23 15 24 24 9 18 18 11 25 25 12 26 26 4 27 27 10 28 29 28 29 29 6 13 13 6 30 30 32 33 34 33 34 34 117.2499 110.3488 127.9226 126.2776 105.7963 105.9626 114.2258 118.4736 120.2528 119.1103 120.636 120.3414 120.2613 119.3917 130.239 105.6732 124.0877 111.7582 110.779 110.5839 108.7756 109.684 105.0302 119.2874 120.6026 120.1052 119.2993 120.9901 119.7071 110.138 133.9691 115.893 120.7168 119.99 119.2932 120.6646 119.9312 119.4043 112.4278 121.4219 126.1445 111.1018 102.5956 109.2362 111.5677 112.0895 109.8311 121.1107 118.4134 120.4759 126.8424 117.3986 115.7589 109.8687 109.8666 100.9978 111.017 112.3195 112.325 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 18 18 18 31 31 31 9 9 16 16 7 7 16 16 7 7 9 9 16 16 13 13 19 19 9 9 19 19 18 18 3 3 12 12 3 3 11 11 14 14 14 15 15 15 10 10 15 15 10 10 14 14 3 3 5 5 8 8 8 21 21 21 22 22 22 7 7 23 23 7 7 24 24 4 4 9 9 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 18 18 20 20 20 17 17 17 7 7 7 7 9 9 9 9 16 16 16 16 13 13 16 16 9 9 19 19 18 18 19 19 11 11 11 11 12 12 12 12 10 10 10 10 10 10 14 14 14 14 15 15 15 15 13 13 13 13 17 17 17 17 17 17 17 17 17 14 14 14 14 15 15 15 15 18 18 18 18 6 13 32 33 34 10 28 29 11 12 11 12 5 13 5 13 4 27 4 27 9 18 3 27 3 13 6 30 1 13 5 30 14 23 14 23 15 24 15 24 17 21 22 17 21 22 11 25 11 25 12 26 12 26 4 18 4 18 2 28 29 2 28 29 2 28 29 8 25 8 25 8 26 8 26 1 6 1 6 0.098 -179.9145 61.1453 -61.2702 179.9349 62.794 -177.8675 -61.3711 30.1598 -150.1907 -150.6249 29.0246 -0.9963 178.9022 179.6611 -0.4404 -179.055 1.7661 0.3017 -178.8771 -0.274 179.6905 -0.0158 179.1165 179.3922 -0.4897 0.289 -179.8085 179.8628 -0.1245 0.0086 -179.8952 179.2016 -1.5995 -0.4425 178.7565 -178.9064 1.7887 0.7417 -178.5632 -83.5624 154.9639 38.9373 95.5753 -25.8983 -141.9249 179.5895 -0.4186 0.4442 -179.5639 -179.2842 0.7046 -0.1383 179.8506 0.4579 -179.5137 -179.6357 0.3927 -75.0156 171.1635 47.5142 47.6089 -66.2121 170.1386 161.9719 48.1509 -75.4984 -0.1551 179.8529 -179.3581 0.6499 -0.4475 179.5636 178.8665 -1.1224 -0.012 179.9757 179.951 -0.0614 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 204 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 34 34 34 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= 11026 NPrTT= 57078 LenC2= 9204 LenP2D= 29768. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 6.53D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00329 0.00510 0.00837 0.01158 0.01338 0.01553 0.01668 0.01669 0.01708 0.01783 0.01957 0.02019 0.02022 0.02064 0.02083 0.02092 0.02100 0.02119 0.02147 0.02182 0.02414 0.03844 0.04195 0.04453 0.04812 0.04974 0.05346 0.05948 0.09238 0.10104 0.10654 0.11807 0.12650 0.14194 0.15275 0.15873 0.15981 0.15998 0.16000 0.16002 0.16009 0.16073 0.16331 0.17166 0.21889 0.22088 0.22299 0.22667 0.22998 0.23594 0.23873 0.24200 0.24799 0.24980 0.25005 0.25084 0.25555 0.25882 0.28153 0.30234 0.32330 0.32655 0.32942 0.32961 0.33259 0.33639 0.34068 0.34128 0.34305 0.34317 0.34532 0.34705 0.34866 0.34939 0.35625 0.35823 0.37337 0.40065 0.40792 0.41292 0.41507 0.42129 0.42174 0.44557 0.44831 0.45431 0.45658 0.47339 0.47795 0.48608 0.50933 0.52542 0.53252 0.55413 0.56904 RFO step: Lambda=-1.30539311D-07. 1 2 0.00098402 0.00000050 0.00000039 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 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 2.58602 2.80282 2.77112 1.87455 2.71658 2.65947 2.67242 2.65760 2.53214 2.57886 2.57180 2.57264 2.59063 2.67791 2.67657 2.87042 2.68181 2.68344 2.70526 2.93767 2.08924 2.09230 2.66227 2.06417 2.66511 2.06909 2.68906 2.07238 2.07112 2.05383 2.08336 2.09972 2.06634 2.08338 2.08339 2.07662 2.04154 1.89815 2.24048 2.20145 1.84123 1.81631 1.96609 2.07050 2.10294 2.08921 2.09097 2.11674 2.10767 2.05729 2.24567 1.83962 2.19790 1.95714 1.92484 1.92910 1.88501 1.88767 1.87760 2.08574 2.08750 2.10973 2.09255 2.10535 2.08513 1.93768 2.33016 2.01534 2.12389 2.08396 2.07529 2.11569 2.08375 2.08369 1.98984 2.12518 2.16745 1.96668 1.82597 1.93732 1.91748 1.91703 1.89637 2.10088 2.08743 2.09488 2.22165 2.03486 2.02667 1.92686 1.92659 1.81475 1.90466 1.94507 1.94486 -0.00050 3.14081 1.05150 -1.05586 3.13960 1.10034 -3.10040 -1.05811 0.43363 -2.71942 -2.71600 0.41413 -0.01490 3.12259 3.13343 -0.01226 -3.12645 0.05420 0.00860 -3.09394 -0.00745 3.13794 -0.00078 3.10067 3.13119 -0.00553 0.00243 -3.14014 3.14103 -0.00028 0.00030 -3.14032 3.11845 -0.04493 -0.01168 3.10813 -3.10798 0.05316 0.02224 -3.09981 -1.54681 2.63494 0.56095 1.53491 -0.56653 -2.64052 3.09902 -0.05346 0.01564 -3.13685 -3.08852 0.06505 -0.00482 -3.13443 0.01267 -3.13197 -3.13287 0.00567 -1.09402 -3.12251 1.07563 1.03037 -0.99812 -3.08316 3.05762 1.02914 -1.05591 -0.00750 -3.13825 -3.12702 0.02541 -0.01395 3.11567 3.10832 -0.04525 -0.00602 3.13529 3.13950 -0.00237 0.00005 0.00001 0.00006 -0.00003 0.00000 0.00009 -0.00006 0.00005 0.00008 -0.00002 0.00006 -0.00004 -0.00005 0.00000 -0.00002 0.00001 -0.00002 -0.00004 0.00001 0.00002 -0.00002 0.00000 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00003 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00005 0.00002 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00003 -0.00005 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00004 -0.00004 0.00002 0.00001 -0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00011 -0.00002 0.00009 0.00002 -0.00004 0.00003 -0.00006 0.00010 0.00004 0.00002 0.00003 0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00003 -0.00006 -0.00005 -0.00006 -0.00005 0.00001 -0.00005 0.00001 -0.00002 0.00000 -0.00003 0.00002 -0.00002 0.00000 0.00003 -0.00004 0.00001 0.00000 0.00000 -0.00001 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0.00003 0.00008 0.00011 -0.00007 0.00026 0.00028 0.00010 -0.00007 0.00001 -0.00001 0.00006 0.00004 0.00054 -0.00020 0.00030 0.00007 0.00017 -0.00001 0.00009 0.00006 0.00003 0.00016 -0.00004 0.00003 0.00017 -0.00009 0.00006 0.00007 -0.00002 0.00007 -0.00008 -0.00009 0.00002 -0.00001 -0.00001 -0.00005 -0.00002 0.00002 0.00010 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00004 -0.00005 0.00000 -0.00003 -0.00002 0.00000 -0.00003 0.00008 0.00006 0.00000 -0.00005 -0.00006 0.00002 -0.00004 0.00006 -0.00001 -0.00005 0.00000 0.00002 0.00001 0.00006 0.00000 -0.00006 -0.00013 0.00010 -0.00009 0.00005 0.00011 -0.00004 0.00002 -0.00005 0.00003 0.00003 0.00008 -0.00010 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00010 0.00019 -0.00027 0.00006 -0.00024 0.00003 0.00002 0.00005 0.00006 -0.00006 0.00000 0.00006 0.00001 -0.00007 0.00006 -0.00001 -0.00002 0.00004 0.00001 -0.00001 0.00000 -0.00007 0.00003 -0.00001 0.00001 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-0.00042 -0.00018 0.00009 -0.00021 0.00017 0.00018 0.00013 0.00015 0.00011 0.00030 0.00015 0.00034 -0.00004 0.00017 -0.00002 0.00019 2.58618 2.80283 2.77137 1.87453 2.71658 2.65967 2.67227 2.65775 2.53225 2.57886 2.57190 2.57260 2.59056 2.67795 2.67655 2.87041 2.68179 2.68335 2.70524 2.93772 2.08918 2.09230 2.66220 2.06418 2.66507 2.06907 2.68902 2.07238 2.07108 2.05381 2.08334 2.09964 2.06636 2.08336 2.08338 2.07662 2.04147 1.89816 2.24052 2.20145 1.84119 1.81621 1.96608 2.07049 2.10297 2.08924 2.09092 2.11670 2.10771 2.05729 2.24566 1.83962 2.19790 1.95690 1.92494 1.92902 1.88502 1.88775 1.87774 2.08575 2.08744 2.10978 2.09258 2.10542 2.08502 1.93771 2.33016 2.01532 2.12390 2.08398 2.07525 2.11569 2.08371 2.08372 1.98997 2.12536 2.16716 1.96652 1.82575 1.93736 1.91764 1.91708 1.89652 2.10084 2.08740 2.09494 2.22163 2.03480 2.02675 1.92687 1.92659 1.81471 1.90462 1.94511 1.94490 -0.00062 3.14090 1.05149 -1.05583 3.13962 1.10241 -3.09837 -1.05602 0.43213 -2.72097 -2.71742 0.41266 -0.01486 3.12264 3.13340 -0.01228 -3.12634 0.05402 0.00877 -3.09405 -0.00723 3.13818 -0.00103 3.10073 3.13091 -0.00581 0.00315 -3.14103 3.14143 -0.00010 -0.00040 -3.13941 3.11824 -0.04511 -0.01183 3.10801 -3.10790 0.05320 0.02226 -3.09983 -1.54647 2.63536 0.56118 1.53538 -0.56598 -2.64015 3.09912 -0.05338 0.01560 -3.13690 -3.08875 0.06463 -0.00492 -3.13472 0.01254 -3.13211 -3.13299 0.00554 -1.09439 -3.12260 1.07523 1.02998 -0.99823 -3.08358 3.05744 1.02923 -1.05612 -0.00733 -3.13807 -3.12689 0.02556 -0.01384 3.11596 3.10848 -0.04491 -0.00606 3.13546 3.13947 -0.00218 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000019 0.004638 0.000984 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.254100e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 8 9 10 10 10 11 11 12 12 13 14 15 16 17 17 19 20 20 20 18 20 17 31 7 9 16 13 16 9 19 18 19 11 12 10 14 15 13 17 21 22 14 23 15 24 18 25 26 27 28 29 30 32 33 34 1.3685 1.4832 1.4664 0.992 1.4376 1.4073 1.4142 1.4063 1.3399 1.3647 1.3609 1.3614 1.3709 1.4171 1.4164 1.519 1.4192 1.42 1.4316 1.5545 1.1056 1.1072 1.4088 1.0923 1.4103 1.0949 1.423 1.0967 1.096 1.0868 1.1025 1.1111 1.0935 1.1025 1.1025 1.0989 -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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A58 A59 18 17 7 7 9 13 9 18 3 3 11 10 10 14 3 3 5 8 8 8 17 17 21 7 7 14 7 7 15 4 4 9 8 8 11 8 8 12 3 3 4 2 2 2 10 10 28 1 1 6 5 5 6 1 1 1 32 32 33 1 2 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 31 9 16 16 16 19 19 11 12 12 14 15 15 5 13 13 17 21 22 21 22 22 14 23 23 15 24 24 9 18 18 11 25 25 12 26 26 4 27 27 10 28 29 28 29 29 6 13 13 6 30 30 32 33 34 33 34 34 116.9719 108.7561 128.37 126.1339 105.495 104.0671 112.6489 118.631 120.4898 119.7031 119.8039 121.28 120.7605 117.8742 128.6672 105.4022 125.9302 112.1359 110.2853 110.529 108.0031 108.1554 107.5788 119.5042 119.605 120.8789 119.8941 120.6275 119.469 111.0208 133.5083 115.4706 121.6897 119.4021 118.9053 121.2199 119.3901 119.3864 114.0095 121.7637 124.1858 112.6824 104.6203 111.0003 109.8637 109.8378 108.6542 120.3713 119.6011 120.0275 127.2911 116.589 116.1199 110.4008 110.3854 103.9776 109.1287 111.4446 111.4324 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 20 20 18 18 18 31 31 31 9 9 16 16 7 7 16 16 7 7 9 9 16 16 13 13 19 19 9 9 19 19 18 18 3 3 12 12 3 3 11 11 14 14 14 15 15 15 10 10 15 15 10 10 14 14 3 3 5 5 8 8 8 21 21 21 22 22 22 7 7 23 23 7 7 24 24 4 4 9 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 18 18 20 20 20 17 17 17 7 7 7 7 9 9 9 9 16 16 16 16 13 13 16 16 9 9 19 19 18 18 19 19 11 11 11 11 12 12 12 12 10 10 10 10 10 10 14 14 14 14 15 15 15 15 13 13 13 13 17 17 17 17 17 17 17 17 17 14 14 14 14 15 15 15 15 18 18 18 6 13 32 33 34 10 28 29 11 12 11 12 5 13 5 13 4 27 4 27 9 18 3 27 3 13 6 30 1 13 5 30 14 23 14 23 15 24 15 24 17 21 22 17 21 22 11 25 11 25 12 26 12 26 4 18 4 18 2 28 29 2 28 29 2 28 29 8 25 8 25 8 26 8 26 1 6 1 -0.0287 179.9554 60.2463 -60.4965 179.886 63.0447 -177.6399 -60.6255 24.845 -155.8113 -155.6156 23.7282 -0.854 178.9114 179.5321 -0.7026 -179.1324 3.1052 0.4929 -177.2695 -0.4269 179.7908 -0.0448 177.6553 179.404 -0.3166 0.1391 -179.9169 179.968 -0.016 0.0173 -179.927 178.6739 -2.5742 -0.6692 178.0826 -178.0742 3.0459 1.2741 -177.6058 -88.6256 150.9712 32.1401 87.9436 -32.4596 -151.2907 177.561 -3.0631 0.896 -179.7282 -176.9593 3.7272 -0.2761 -179.5896 0.726 -179.4489 -179.5002 0.3249 -62.6829 -178.9064 61.6292 59.0357 -57.1878 -176.6522 175.1888 58.9653 -60.4991 -0.4297 -179.8086 -179.1653 1.4559 -0.7991 178.5145 178.0938 -2.5926 -0.3451 179.639 179.88 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.17539999999985 AuxInfo=1/0/N:20,14,15,11,12,10,17,19,16,8,7,13,9,18,5,6,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2/rA:34OONN2N2N2C3C3C3CC3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHH/rB:;;;;;s3;;s3s5;s8;s7;s7;s4s9;s8s11;s8s12;s3s4;s2s10;s1s6s13;s5s6;s1;s10;s10;s11;s12;s14;s15;s16;s17;s17;s19;s2;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.993994 0.000000 4.647524 6.621840 0.000000 3.041703 8.700178 2.307956 0.000000 4.188462 7.553438 2.519877 3.650291 0.000000 2.358089 9.860932 4.126999 3.781434 2.444081 0.000000 6.054848 5.307619 1.436085 3.682289 3.174086 5.261664 0.000000 8.829562 3.092512 4.235040 6.433192 5.422051 7.781117 2.799086 0.000000 3.665815 7.501851 1.401183 2.335224 1.376475 2.749221 2.549324 5.223753 0.000000 10.322322 2.447745 5.735983 7.922771 6.796311 9.197355 4.300015 1.500955 6.699101 0.000000 6.704729 5.116581 2.464295 4.735147 3.119808 5.477154 1.405772 2.432093 3.067293 3.805524 0.000000 6.997141 4.573168 2.450513 4.313383 4.478940 6.461057 1.406297 2.431741 3.738554 3.804835 2.443089 0.000000 2.378763 8.715570 2.269627 1.401587 2.493878 2.418753 3.678581 6.462791 1.446623 7.959703 4.418134 4.652021 0.000000 8.092871 4.104154 3.733182 6.018771 4.399067 6.809138 2.415982 1.404221 4.442554 2.520733 1.394061 2.804380 5.792085 0.000000 8.336161 3.412293 3.725119 5.695963 5.442718 7.619042 2.417304 1.403705 4.927976 2.519281 2.805329 1.394899 5.972227 2.424248 0.000000 4.289866 7.521546 1.442005 1.333978 3.625345 4.540570 2.567556 5.209802 2.267760 6.680389 3.777780 3.033917 2.184561 4.944404 4.406856 0.000000 10.897029 1.431964 6.462108 8.685488 7.190126 9.598493 5.067989 2.513809 7.273363 1.535484 4.530781 4.607858 8.589306 3.292479 3.399174 7.507422 0.000000 1.345275 9.827670 3.591907 2.600216 2.843203 1.362567 4.932247 7.653647 2.432606 9.131444 5.462676 5.991091 1.423493 6.846803 7.273678 3.594720 9.665417 0.000000 3.601109 8.794453 3.653923 4.119534 1.352701 1.380158 4.496218 6.762243 2.291840 8.113505 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0.000000 3.071872 8.509259 2.310286 0.000000 4.218408 7.509853 2.498563 3.651804 0.000000 2.368529 9.793198 4.107651 3.778097 2.447908 0.000000 6.079760 5.183502 1.437555 3.683449 3.152960 5.245764 0.000000 8.908431 3.051547 4.289614 6.484395 5.454056 7.819583 2.852347 0.000000 3.678416 7.417286 1.407331 2.339127 1.364675 2.722270 2.561013 5.289815 0.000000 10.417313 2.514980 5.807990 7.992574 6.843001 9.250167 4.370529 1.518962 6.780707 0.000000 6.733125 5.046862 2.478295 4.760204 3.069831 5.446120 1.417091 2.469676 3.073283 3.862898 0.000000 7.046582 4.404982 2.467897 4.317826 4.498790 6.483400 1.416380 2.466067 3.779613 3.856803 2.451429 0.000000 2.412752 8.571938 2.258345 1.406341 2.490878 2.411871 3.669793 6.508072 1.431563 8.021646 4.417395 4.665190 0.000000 8.137957 4.084285 3.760608 6.053174 4.380239 6.801196 2.441169 1.419153 4.469941 2.561200 1.408810 2.814936 5.807218 0.000000 8.400493 3.276485 3.758152 5.717178 5.475004 7.655287 2.446684 1.420013 4.982868 2.555391 2.823759 1.410315 6.000088 2.432034 0.000000 4.314360 7.302711 1.414181 1.339950 3.585308 4.510429 2.542448 5.238708 2.245858 6.730338 3.778784 3.014258 2.165482 4.954939 4.407012 0.000000 11.002415 1.466413 6.523634 8.720515 7.314716 9.714957 5.129449 2.550168 7.382607 1.554547 4.625934 4.610949 8.656307 3.396368 3.383914 7.507455 0.000000 1.368462 9.713302 3.580576 2.599655 2.849983 1.361384 4.924260 7.700660 2.413789 9.194194 5.454370 6.011748 1.422991 6.857343 7.308976 3.576410 9.755614 0.000000 3.609456 8.770545 3.634151 4.113428 1.360938 1.370900 4.481712 6.802836 2.268231 8.168522 4.407008 5.804871 2.730513 5.688068 6.825476 4.447911 8.583462 2.349743 0.000000 1.483187 12.070465 5.988165 4.549933 5.059876 2.733457 7.352954 10.130561 4.841162 11.620108 7.854357 8.399656 3.752205 9.254588 9.721696 5.766058 12.145442 2.431805 4.104104 0.000000 10.952340 2.744519 6.285707 8.338343 7.619317 9.972701 4.876448 2.166559 7.395908 1.105578 4.606838 4.100354 8.539885 3.422111 2.708893 7.025547 2.168248 9.791908 8.968669 12.223324 0.000000 10.816875 3.442484 6.296987 8.521574 7.089870 9.517478 4.883845 2.170870 7.161419 1.107197 4.111049 4.609083 8.452171 2.721696 3.423280 7.299194 2.171436 9.559748 8.375299 11.965094 1.785380 0.000000 6.305515 5.947962 2.702053 4.797344 2.384938 4.758912 2.175011 3.460024 2.778394 4.740846 1.092311 3.438744 4.165646 2.181158 3.915908 4.067023 5.431279 4.978798 3.620282 7.290911 5.560718 4.821299 0.000000 6.904175 4.949079 2.704547 4.008644 4.998359 6.692100 2.187490 3.450581 4.053781 4.723217 3.448091 1.094916 4.638711 3.909402 2.169597 2.732347 5.397228 6.027219 6.210516 8.315940 4.796851 5.555242 4.348991 0.000000 8.765151 4.468528 4.638692 6.918287 4.793387 7.214820 3.429792 2.178247 5.138983 2.768166 2.163556 3.911555 6.525051 1.096656 3.429133 5.900297 3.477295 7.444855 6.000199 9.779666 3.752925 2.521988 2.499712 5.005994 0.000000 9.196805 3.066754 4.634716 6.387002 6.499736 8.608567 3.436298 2.178340 5.921728 2.758050 3.919666 2.169587 6.829400 3.428281 1.095988 5.064156 3.459942 8.176302 7.837401 10.558113 2.503449 3.746820 5.011844 2.487135 4.339638 0.000000 5.219165 7.136253 2.190736 2.147843 4.584069 5.591300 2.844444 5.161687 3.282842 6.576513 4.184162 2.814821 3.221092 5.153774 4.130764 1.086841 7.425457 4.609474 5.517479 6.695033 6.701779 7.213533 4.684762 2.253073 6.170770 4.594067 0.000000 12.097355 2.044978 7.598647 9.792135 8.374231 10.786965 6.190745 3.497070 8.467345 2.190140 5.648471 5.625924 9.746041 4.351455 4.328097 8.561052 1.102466 10.846457 9.633193 13.237402 2.481098 2.495776 6.423718 6.376096 4.283282 4.244389 8.431410 0.000000 10.702479 2.133730 6.416104 8.666857 6.826697 9.225598 5.082412 2.818574 7.086662 2.196259 4.375240 4.846563 8.425633 3.200992 3.824394 7.540491 1.111124 9.410278 8.024370 11.753053 3.091940 2.509834 5.012110 5.719385 3.068281 4.155911 7.618030 1.798237 0.000000 4.462809 9.114744 4.560233 5.206090 2.092834 2.096407 5.213584 7.245711 3.263442 8.510970 4.885441 6.556317 3.823542 6.032381 7.445676 5.488665 8.829868 3.318318 1.093462 4.675886 9.393794 8.626015 3.979719 7.062718 6.162939 8.485677 6.543496 9.838488 8.155048 0.000000 9.950328 0.991971 5.621833 7.603802 6.689962 8.914222 4.394494 2.719956 6.544961 2.721323 4.400931 3.633284 7.662920 3.655788 2.706277 6.429992 2.017381 8.799734 7.940430 11.139426 3.072806 3.722103 5.312294 4.145844 4.213997 2.650960 6.309306 2.877712 2.402169 8.336073 0.000000 2.134315 11.972312 6.226954 5.010249 5.054190 2.704109 7.529693 10.239266 5.011474 11.700081 7.979618 8.578024 4.085101 9.349933 9.866577 6.146264 12.089332 2.737758 3.994796 1.102477 12.357854 12.069592 7.400457 8.520491 9.844845 10.708695 7.115834 13.180224 11.631045 4.424829 11.033078 0.000000 2.134127 12.359371 6.232059 5.007315 5.056527 2.707744 7.541172 10.249388 5.013914 11.718404 7.879491 8.694361 4.085657 9.267333 9.966859 6.146659 12.304820 2.739272 3.998063 1.102484 12.359286 11.964130 7.202071 8.724072 9.695435 10.863340 7.106005 13.379846 11.871951 4.428299 11.462845 1.796530 0.000000 2.048122 12.873255 6.718506 4.998130 6.053398 3.801556 8.125873 10.948128 5.689018 12.453446 8.735303 9.083163 4.460766 10.141632 10.443635 6.296573 13.008934 3.292297 5.170841 1.098902 12.999792 12.834232 8.233460 8.893425 10.718432 11.224436 7.128796 14.105360 12.668280 5.773203 11.928710 1.819039 1.818913 0.000000 1.0878735 0.1340334 0.1255525 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= 218 218 218 218 218 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11026 NPrTT= 57078 LenC2= 9192 LenP2D= 29709. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 6.90D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 218 218 218 218 218 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -909.875696870497 -909.860424692194 0.015272178302 -910.086641922335 -0.226217230141 -910.102862085273 -0.016220162938 -910.143777078922 -0.040914993649 -910.148121969499 -0.004344890577 -910.148569728351 -0.000447758852 -910.148616564424 -0.000046836073 -910.148621910928 -0.000005346504 -910.148604585733 0.000017325195 -910.148604749186 -0.000000163453 -910.148604855553 -0.000000106368 -910.148604965583 -0.000000110029 -910.148604979443 -0.000000013860 -910.148604980501 -0.000000001058 -910.148604980563 -0.000000000062 -910.148604980577 -0.000000000014 -910.148604981 17 9.063259181948e+02 -4.979471825564e+03 1.733957508822e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 402653184 MDV= 61701208 LenX= 61701208 LenY= 61648783 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.80707626e-01 2.31756548e-01 -5.04052783e-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 33 34 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003935820 -0.009086202 0.000196753 -0.008601724 -0.010679441 0.020710740 0.004077848 -0.008166872 -0.000099171 0.006307505 -0.007375933 0.000369642 -0.011504744 -0.007152532 -0.001213485 -0.002719648 0.001606071 -0.000268722 0.011971307 -0.003838188 0.001708096 -0.010396561 -0.001677653 -0.004127067 0.017308142 0.004686963 0.000611048 -0.009973081 -0.001115652 -0.012684629 0.008877493 0.008240398 -0.004044659 0.005491213 -0.003662476 0.002030095 -0.017252729 0.004995479 -0.001391532 -0.000355571 0.004427061 -0.000778935 -0.003285689 -0.004767070 0.003306534 -0.002907613 0.023265439 0.001570553 -0.011446435 0.006257112 -0.003640689 -0.017376390 0.004620949 -0.001551200 0.008345628 -0.001122322 0.000882449 0.004381805 -0.008174306 0.000245377 0.001084209 0.003690687 0.003286002 0.001662749 0.002238613 0.001416209 0.000841752 -0.001993740 0.001361817 0.002325550 -0.002487545 0.002243785 -0.001757660 0.002657381 -0.002153320 -0.002846881 -0.002285819 -0.000003988 -0.000879555 -0.003014903 -0.001082816 0.004067219 0.002340903 -0.004669457 0.001252636 0.004962303 -0.006206717 -0.000971409 -0.006669587 -0.000242830 0.009012251 -0.002875367 0.002897166 0.002045291 0.004326712 0.002966913 0.002574742 0.004451560 -0.002345719 0.006712530 0.003377975 0.000701754 0.023265439 0.006454665 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -910.155594115429 -910.155612708719 -0.000018593290 -910.155612589106 0.000000119613 -910.155612851117 -0.000000262011 -910.155612875270 -0.000000024153 -910.155612890523 -0.000000015252 -910.155612890689 -0.000000000166 -910.155612890792 -0.000000000104 -910.155612890796 -0.000000000003 -910.155612891 9 9.059738350468e+02 -4.970957298274e+03 1.729895539798e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 402653184 MDV= 61701208 LenX= 61701208 LenY= 61648783 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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0.23761 1.17439 0.81401 0.75079 0.56966 0.91762 0.90065 0.79316 0.06796 0.18151 0.23325 1.17439 0.81402 0.74951 0.57175 0.92432 0.89800 0.79155 0.12602 0.14445 0.23628 1.17441 0.81414 0.78074 0.44352 0.88060 0.87205 0.81577 0.11767 0.12439 0.21252 1.17445 0.81426 0.74627 0.60088 0.95904 0.85908 0.75217 0.22001 0.13016 0.06305 1.17442 0.81399 0.78354 0.27009 0.84590 0.88779 0.79260 0.03570 0.04753 0.18454 1.17445 0.81422 0.78295 0.47063 0.83498 0.96589 0.75783 0.20449 0.14783 0.20697 1.17438 0.81428 0.75338 0.67676 0.74302 0.90315 0.98001 0.10488 0.15066 0.20178 0.51080 0.26306 0.51025 0.28140 0.50748 0.19638 0.51526 0.24551 0.51512 0.24605 0.51431 0.22164 0.51229 0.21734 0.51687 0.25810 0.51453 0.28767 0.51503 0.23644 0.48689 0.16280 0.50983 0.24786 0.50988 0.24813 0.51304 0.25001 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.226179 -0.443636 -0.258244 -0.018183 -0.042641 -0.066251 0.442390 0.461696 0.105753 -0.551111 -0.344463 -0.372539 -0.085484 -0.403007 -0.430290 -0.235811 -0.319361 0.163899 -0.360237 -0.502320 0.226133 0.208355 0.296136 0.239236 0.238831 0.264046 0.270375 0.225020 0.197799 0.248530 0.350311 0.242312 0.241982 0.236952 0.00000 -2.31126999e-01 4.67591637e-01 -5.81228522e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5875 1.1885 -1.4773 1.9850 -111.1308 -115.0269 -120.5766 5.7805 12.2404 -2.6881 4.4473 0.5512 -4.9985 5.7805 12.2404 -2.6881 194.6189 -6.4120 -5.7538 -36.8250 55.9805 -74.6138 34.9780 -0.5965 -2.8064 11.1192 -8735.8792 -1012.7898 -406.9630 -52.3240 626.0541 46.4101 16.0444 44.7703 22.9413 -1806.2070 -1819.4939 -246.4876 -7.1863 -8.0476 -4.2443 0 -910.1556129 3.595E-9 4.218E-5 3.3064619,0.4097846,-3.7162465,4.2976396,9.1004079,-1.9985202 C01 [X(C14H14N4O2)] -0.231127 0.4675916 -0.5812285 @ 0.000036348 -0.000033016 0.000013101 0.000032950 -0.000050419 0.000030861 -0.000040673 -0.000133249 0.000007203 0.000067679 -0.000081026 0.000042566 -0.000058364 -0.000046067 -0.000045203 -0.000036199 -0.000033753 -0.000031112 -0.000003726 -0.000000163 0.000009166 0.000044301 -0.000008716 0.000041328 0.000061647 0.000112758 0.000001314 -0.000026774 -0.000034409 -0.000031947 -0.000033496 0.000005717 0.000006692 0.000012081 0.000015116 -0.000009007 0.000030605 0.000012036 -0.000013199 0.000002859 0.000002912 0.000003774 -0.000013414 0.000000684 -0.000033931 -0.000136448 0.000104651 -0.000051092 0.000010042 0.000093841 -0.000049831 -0.000068921 0.000081720 -0.000042213 0.000110012 0.000013361 0.000154217 0.000012885 0.000025576 0.000004590 0.000004917 0.000021907 -0.000000720 0.000002581 -0.000006703 -0.000010237 0.000006006 0.000005790 0.000008459 -0.000009465 -0.000000018 -0.000019721 0.000004786 -0.000002606 0.000007601 0.000006431 0.000019951 0.000000704 0.000039914 -0.000017796 -0.000004252 -0.000007488 -0.000009953 0.000028245 0.000001213 -0.000042270 0.000003020 -0.000011988 0.000005450 -0.000037617 -0.000030838 0.000000097 0.000011078 -0.000000692 -0.000013433 -0.000006935 -0.000004445 -0.000006796 0.000013696 -0.000004327 -0.000001175 -0.000000597 256.17539999999985 AuxInfo=1/0/N:20,14,15,11,12,10,17,19,16,8,7,13,9,18,5,6,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2/rA:34OONN2N2N2C3C3C3CC3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHH/rB:;;;;;s3;;s3s5;s8;s7;s7;s4s9;s8s11;s8s12;s3s4;s2s10;s1s6s13;s5s6;s1;s10;s10;s11;s12;s14;s15;s16;s17;s17;s19;s2;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000258600 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H14N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.17539999999985 0 1 AuxInfo=1/0/N:20,14,15,11,12,10,17,19,16,8,7,13,9,18,5,6,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2/rA:34OONN2N2N2C3C3C3CC3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHH/rB:;;;;;s3;;s3s5;s8;s7;s7;s4s9;s8s11;s8s12;s3s4;s2s10;s1s6s13;s5s6;s1;s10;s10;s11;s12;s14;s15;s16;s17;s17;s19;s2;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30113.inp" -scrdir="/scratch/" chk=000258600-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000258600 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000156 0.000047 0.025365 0.006923 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.164456e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1424.9323170395 228 536 228 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.17539999999985 AuxInfo=1/0/N:20,14,15,11,12,10,17,19,16,8,7,13,9,18,5,6,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2/rA:34OONN2N2N2C3C3C3CC3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHH/rB:;;;;;s3;;s3s5;s8;s7;s7;s4s9;s8s11;s8s12;s3s4;s2s10;s1s6s13;s5s6;s1;s10;s10;s11;s12;s14;s15;s16;s17;s17;s19;s2;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.883988 0.000000 4.670400 6.480839 0.000000 3.071872 8.509259 2.310286 0.000000 4.218407 7.509853 2.498564 3.651804 0.000000 2.368530 9.793198 4.107652 3.778098 2.447908 0.000000 6.079760 5.183502 1.437555 3.683449 3.152960 5.245764 0.000000 8.908430 3.051547 4.289613 6.484395 5.454056 7.819582 2.852347 0.000000 3.678416 7.417286 1.407332 2.339127 1.364674 2.722270 2.561014 5.289815 0.000000 10.417313 2.514980 5.807991 7.992574 6.843002 9.250167 4.370529 1.518962 6.780707 0.000000 6.733125 5.046861 2.478295 4.760204 3.069832 5.446121 1.417090 2.469675 3.073283 3.862897 0.000000 7.046581 4.404982 2.467896 4.317826 4.498789 6.483400 1.416380 2.466067 3.779614 3.856804 2.451429 0.000000 2.412753 8.571938 2.258345 1.406341 2.490877 2.411871 3.669793 6.508071 1.431562 8.021646 4.417395 4.665189 0.000000 8.137956 4.084285 3.760608 6.053173 4.380239 6.801196 2.441168 1.419153 4.469940 2.561200 1.408810 2.814936 5.807217 0.000000 8.400493 3.276486 3.758152 5.717178 5.475004 7.655287 2.446684 1.420013 4.982868 2.555391 2.823759 1.410315 6.000087 2.432034 0.000000 4.314359 7.302711 1.414181 1.339949 3.585307 4.510429 2.542449 5.238708 2.245859 6.730338 3.778785 3.014258 2.165482 4.954939 4.407012 0.000000 11.002415 1.466413 6.523634 8.720515 7.314717 9.714957 5.129449 2.550169 7.382608 1.554547 4.625934 4.610949 8.656307 3.396369 3.383915 7.507456 0.000000 1.368462 9.713301 3.580576 2.599655 2.849983 1.361385 4.924260 7.700659 2.413789 9.194194 5.454370 6.011748 1.422992 6.857342 7.308975 3.576410 9.755614 0.000000 3.609456 8.770545 3.634152 4.113428 1.360938 1.370900 4.481712 6.802836 2.268230 8.168523 4.407009 5.804871 2.730513 5.688068 6.825477 4.447911 8.583463 2.349743 0.000000 1.483188 12.070465 5.988166 4.549933 5.059875 2.733457 7.352955 10.130561 4.841161 11.620109 7.854357 8.399656 3.752205 9.254588 9.721696 5.766058 12.145442 2.431805 4.104104 0.000000 10.952340 2.744519 6.285706 8.338343 7.619317 9.972701 4.876448 2.166559 7.395908 1.105578 4.606838 4.100354 8.539885 3.422111 2.708894 7.025547 2.168247 9.791908 8.968669 12.223325 0.000000 10.816876 3.442484 6.296987 8.521574 7.089871 9.517478 4.883845 2.170871 7.161420 1.107197 4.111049 4.609083 8.452171 2.721697 3.423280 7.299195 2.171436 9.559749 8.375300 11.965094 1.785380 0.000000 6.305515 5.947961 2.702053 4.797344 2.384938 4.758912 2.175010 3.460023 2.778394 4.740846 1.092311 3.438743 4.165646 2.181157 3.915907 4.067023 5.431279 4.978798 3.620282 7.290911 5.560718 4.821299 0.000000 6.904175 4.949079 2.704546 4.008644 4.998359 6.692100 2.187490 3.450580 4.053781 4.723218 3.448090 1.094915 4.638710 3.909402 2.169596 2.732347 5.397228 6.027219 6.210516 8.315939 4.796851 5.555242 4.348991 0.000000 8.765151 4.468527 4.638693 6.918287 4.793387 7.214820 3.429791 2.178247 5.138983 2.768165 2.163556 3.911555 6.525050 1.096656 3.429133 5.900298 3.477295 7.444855 6.000200 9.779666 3.752925 2.521988 2.499712 5.005994 0.000000 9.196805 3.066754 4.634716 6.387002 6.499736 8.608567 3.436298 2.178339 5.921729 2.758050 3.919665 2.169588 6.829400 3.428281 1.095988 5.064156 3.459941 8.176302 7.837401 10.558113 2.503449 3.746819 5.011843 2.487135 4.339638 0.000000 5.219164 7.136254 2.190736 2.147843 4.584069 5.591301 2.844445 5.161687 3.282842 6.576514 4.184162 2.814822 3.221092 5.153774 4.130764 1.086841 7.425458 4.609474 5.517479 6.695033 6.701780 7.213534 4.684762 2.253073 6.170770 4.594067 0.000000 12.097354 2.044978 7.598647 9.792135 8.374232 10.786964 6.190745 3.497070 8.467345 2.190140 5.648471 5.625924 9.746041 4.351455 4.328097 8.561052 1.102465 10.846457 9.633194 13.237403 2.481097 2.495775 6.423717 6.376096 4.283281 4.244388 8.431410 0.000000 10.702478 2.133730 6.416103 8.666857 6.826697 9.225597 5.082412 2.818574 7.086662 2.196259 4.375239 4.846563 8.425632 3.200992 3.824394 7.540491 1.111124 9.410277 8.024370 11.753053 3.091940 2.509834 5.012109 5.719384 3.068281 4.155910 7.618030 1.798238 0.000000 4.462809 9.114744 4.560234 5.206090 2.092834 2.096407 5.213584 7.245711 3.263442 8.510970 4.885442 6.556316 3.823542 6.032381 7.445676 5.488665 8.829868 3.318318 1.093462 4.675886 9.393794 8.626015 3.979720 7.062717 6.162939 8.485677 6.543496 9.838488 8.155048 0.000000 9.950328 0.991971 5.621833 7.603802 6.689962 8.914222 4.394495 2.719957 6.544961 2.721324 4.400931 3.633284 7.662920 3.655788 2.706277 6.429992 2.017381 8.799734 7.940430 11.139426 3.072805 3.722103 5.312294 4.145844 4.213997 2.650960 6.309306 2.877712 2.402168 8.336073 0.000000 2.134315 11.972312 6.226954 5.010250 5.054190 2.704109 7.529694 10.239266 5.011474 11.700081 7.979618 8.578024 4.085101 9.349933 9.866578 6.146264 12.089332 2.737759 3.994795 1.102477 12.357854 12.069593 7.400457 8.520492 9.844845 10.708696 7.115834 13.180224 11.631044 4.424829 11.033078 0.000000 2.134127 12.359371 6.232059 5.007315 5.056527 2.707744 7.541171 10.249388 5.013913 11.718404 7.879491 8.694360 4.085657 9.267333 9.966858 6.146659 12.304820 2.739272 3.998063 1.102484 12.359286 11.964131 7.202072 8.724071 9.695436 10.863340 7.106005 13.379846 11.871950 4.428299 11.462845 1.796530 0.000000 2.048122 12.873255 6.718506 4.998130 6.053398 3.801556 8.125873 10.948127 5.689018 12.453446 8.735303 9.083162 4.460766 10.141631 10.443635 6.296572 13.008934 3.292297 5.170841 1.098903 12.999792 12.834233 8.233460 8.893425 10.718432 11.224436 7.128796 14.105360 12.668279 5.773203 11.928710 1.819040 1.818913 0.000000 C14H14N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.17539999999985 AuxInfo=1/0/N:20,14,15,11,12,10,17,19,16,8,7,13,9,18,5,6,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2/rA:34OONN2N2N2C3C3C3CC3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHH/rB:;;;;;s3;;s3s5;s8;s7;s7;s4s9;s8s11;s8s12;s3s4;s2s10;s1s6s13;s5s6;s1;s10;s10;s11;s12;s14;s15;s16;s17;s17;s19;s2;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0878734 0.1340334 0.1255525 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= 11026 NPrTT= 57078 LenC2= 9192 LenP2D= 29709. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 6.90D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 218 218 218 218 218 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -909.895205506971 -909.892374154355 0.002831352616 -910.094772279970 -0.202398125615 -910.110314439459 -0.015542159489 -910.151052898379 -0.040738458920 -910.155242132268 -0.004189233890 -910.155639017820 -0.000396885552 -910.155684849969 -0.000045832149 -910.155689736310 -0.000004886341 -910.155664367425 0.000025368885 -910.155664462548 -0.000000095123 -910.155664587628 -0.000000125080 -910.155664656456 -0.000000068828 -910.155664668381 -0.000000011925 -910.155664669248 -0.000000000866 -910.155664669340 -0.000000000092 -910.155664669380 -0.000000000040 -910.155664669 17 9.059735363637e+02 -4.970956706841e+03 1.729895188768e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956733. IVT= 177682 IEndB= 177682 NGot= 402653184 MDV= 61700832 LenX= 61700832 LenY= 61648407 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= 26106 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789298. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 6.38D+02 1.36D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 2.48D+02 3.05D+00. 102 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 9.28D-01 1.05D-01. 102 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 5.28D-04 2.13D-03. 80 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 1.10D-07 3.10D-05. 15 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 9.73D-12 3.17D-07. 2 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 1.76D-15 3.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 505 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 315.280 3.444 177.780 -11.715 8.009 97.671 524.721 0.696 396.784 -25.779 29.322 159.206 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2270.700S 2018-02-22T00:30:16.000+01:00 -18.81353 -18.76053 -14.08844 -14.02031 -14.01529 -14.01397 -10.01873 -9.99247 -9.98156 -9.97709 -9.97468 -9.95449 -9.95172 -9.95121 -9.93196 -9.93044 -9.92473 -9.92304 -9.92201 -9.91238 -1.00083 -0.96997 -0.92791 -0.90941 -0.85522 -0.82340 -0.79298 -0.72989 -0.72210 -0.69751 -0.67633 -0.65923 -0.61329 -0.60847 -0.60318 -0.56559 -0.55769 -0.53395 -0.52185 -0.49999 -0.47805 -0.45753 -0.45285 -0.44392 -0.43890 -0.42866 -0.42816 -0.41447 -0.40660 -0.40240 -0.39389 -0.39085 -0.38142 -0.37420 -0.37084 -0.34655 -0.33867 -0.32824 -0.32290 -0.31787 -0.30546 -0.28436 -0.27784 -0.27021 -0.26472 -0.24695 -0.24199 -0.22942 -0.22171 -0.21629 -0.21470 -0.08365 -0.06741 -0.05980 -0.04369 -0.01179 0.03672 0.04557 0.07011 0.07281 0.08578 0.08958 0.09358 0.09792 0.10725 0.11518 0.11543 0.12550 0.13212 0.14018 0.14051 0.14970 0.15393 0.16131 0.16576 0.17301 0.17340 0.18330 0.18738 0.19442 0.19810 0.20427 0.21114 0.21782 0.22526 0.23294 0.23999 0.25449 0.25633 0.26366 0.26875 0.27253 0.27860 0.28103 0.28505 0.29357 0.29960 0.30198 0.31022 0.31618 0.31656 0.32431 0.33103 0.33505 0.34294 0.35067 0.35937 0.36285 0.36997 0.37559 0.38770 0.38998 0.39681 0.40221 0.40691 0.41514 0.42333 0.42696 0.43671 0.45179 0.45513 0.46589 0.46820 0.49198 0.50523 0.51579 0.51966 0.54144 0.55513 0.56295 0.56995 0.58205 0.60398 0.61012 0.61525 0.63560 0.64190 0.64793 0.66335 0.66824 0.69169 0.70648 0.71859 0.73888 0.76041 0.76362 0.78249 0.79798 0.79941 0.81344 0.83062 0.85043 0.86958 0.87507 0.87684 0.89940 0.91981 0.92662 0.94213 0.96395 0.97097 0.97986 0.99321 1.01967 1.03573 1.05098 1.06597 1.06849 1.07145 1.09788 1.11682 1.12590 1.13384 1.13838 1.17411 1.19236 1.22182 1.24366 1.24489 1.32071 1.34859 1.39714 1.40804 1.43826 1.47544 1.49763 1.63631 1.76600 22.28520 22.35272 22.45139 22.48367 22.49773 22.51138 22.54511 22.55868 22.56944 22.61644 22.65148 22.70140 22.70497 22.76854 31.47239 31.50622 31.51741 31.54544 41.47734 41.53366 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.226187 -0.443628 -0.258141 -0.018186 -0.042520 -0.066309 0.442231 0.461552 0.105538 -0.551081 -0.344403 -0.372509 -0.085522 -0.403000 -0.430242 -0.235762 -0.319438 0.164018 -0.360252 -0.502333 0.226138 0.208379 0.296156 0.239263 0.238868 0.264041 0.270354 0.225039 0.197829 0.248536 0.350316 0.242310 0.241989 0.236956 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N N N C C C C C C C C C C C C C C -0.226187 -0.093312 -0.258141 -0.018186 -0.042520 -0.066309 0.442231 0.461552 0.105538 -0.116564 -0.048247 -0.133246 -0.085522 -0.164132 -0.166200 0.034592 0.103430 0.164018 -0.111717 0.218922 0.00000 2.26967972e-01 -5.19578521e-01 -5.36899676e-01 3.15279962e+02 3.44386439e+00 1.77779946e+02 -1.17148972e+01 8.00854685e+00 9.76708929e+01 -3.7450 -0.0006 -0.0004 0.0006 2.9242 10.1734 24.9975 32.5247 49.5972 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.4053 32.4959 49.5782 63.9268 80.1734 108.9544 129.5054 140.3847 170.8698 191.6764 199.7056 237.1511 265.7161 296.0629 298.6667 353.8663 365.4965 376.7680 397.4064 410.5324 454.8074 495.4647 540.8330 563.4616 575.3482 629.1783 637.6783 644.7908 655.5667 661.1845 704.9719 733.7727 772.6583 786.0775 822.5780 826.3875 838.0567 841.4776 854.6134 894.4627 922.5232 924.4044 952.3896 956.2149 974.6739 1007.8709 1014.2488 1025.2836 1065.5624 1111.6113 1116.0182 1117.9397 1154.0640 1154.4559 1159.5590 1187.8646 1201.2763 1219.3691 1240.6806 1271.9941 1285.8130 1312.9413 1315.0218 1318.1097 1326.5757 1330.4631 1372.1278 1375.5537 1385.3032 1397.2458 1421.7290 1436.8727 1450.2869 1451.0044 1456.6316 1461.4362 1467.9915 1512.0166 1519.3069 1567.3988 1585.3512 1623.7550 2958.9487 2995.0669 3007.4374 3057.9407 3080.3027 3111.6966 3130.0334 3132.3884 3150.6283 3157.3038 3170.6816 3182.1909 3243.7806 3541.6716 5.5215 5.4276 4.2401 5.0448 4.2302 4.0181 1.9503 1.6828 2.8739 4.5331 4.5635 5.8438 5.3065 5.5146 4.0635 1.3627 4.1888 2.3626 4.3419 2.7989 3.2690 9.6731 3.0729 4.0888 3.8095 5.6888 5.0341 5.8501 6.4198 7.7085 7.1254 3.5914 4.1781 5.2011 1.6631 1.6297 4.8844 1.6022 2.0935 8.3321 1.4387 1.8186 8.6520 1.4282 1.3672 3.7398 3.0334 1.7524 4.4920 1.2532 3.0026 1.8285 1.3791 1.8818 2.0374 1.2417 1.1349 2.2710 2.0405 4.9229 3.2259 1.5058 5.8913 2.8985 1.3465 1.2910 6.1499 1.3065 4.9665 1.4681 2.7635 1.8093 2.9741 1.0512 1.1184 1.0531 1.0894 3.1930 5.6756 9.9734 7.2148 6.2475 1.0684 1.0604 1.0290 1.1011 1.0972 1.1046 1.0903 1.0889 1.1053 1.0959 1.0924 1.0950 1.0980 1.0658 0.0019 0.0034 0.0061 0.0121 0.0160 0.0281 0.0193 0.0195 0.0494 0.0981 0.1072 0.1936 0.2207 0.2848 0.2136 0.1005 0.3297 0.1976 0.4040 0.2779 0.3984 1.3991 0.5296 0.7648 0.7430 1.3268 1.2061 1.4330 1.6256 1.9855 2.0864 1.1393 1.4696 1.8935 0.6630 0.6557 2.0212 0.6684 0.9009 3.9276 0.7214 0.9156 4.6238 0.7694 0.7652 2.2382 1.8385 1.0853 3.0050 0.9124 2.2034 1.3464 1.0822 1.4777 1.6140 1.0323 0.9649 1.9895 1.8506 4.6929 3.1424 1.5294 6.0025 2.9670 1.3961 1.3464 6.8220 1.4565 5.6155 1.6887 3.2911 2.2009 3.6857 1.3040 1.3981 1.3252 1.3831 4.3010 7.7188 14.4362 10.6838 9.7050 5.5116 5.6043 5.4833 6.0665 6.1338 6.3018 6.2933 6.2948 6.4644 6.4365 6.4703 6.5328 6.8067 7.8764 0.9771 0.3190 1.8330 1.8796 1.6421 4.1362 4.0774 2.2445 2.7818 6.0480 0.4369 0.1647 0.6959 3.3390 5.3422 134.0652 7.2997 51.3317 4.4350 18.1917 4.4086 0.2529 23.8149 2.4170 6.5050 16.2670 16.8664 16.1624 1.1731 0.8180 1.3859 1.5288 6.0543 12.4976 21.8378 29.3685 6.4501 7.0326 12.4178 4.3861 11.2265 29.1156 77.1120 1.5350 2.0979 53.7934 13.2578 26.5365 73.0901 0.1009 29.2388 5.5425 12.5358 1.9982 75.2534 5.0158 1.8816 1.3978 14.0125 131.9404 234.2833 14.1091 109.5216 77.2970 27.0940 7.4495 21.5168 12.1239 26.7003 58.8954 9.2156 61.3665 25.5425 14.2126 13.5084 43.0102 2.8034 276.6322 27.1878 340.0708 6.4975 6.0340 55.1215 35.2292 53.4712 20.8400 54.6330 24.9575 9.8271 18.0093 19.8152 6.4656 12.1288 3.7684 0.2261 1.9899 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.04 0.01 0.14 0.28 -0.11 0.00 -0.03 0.08 0.03 0.00 0.16 -0.06 -0.03 -0.10 -0.06 0.01 -0.13 0.00 -0.05 0.06 -0.01 -0.09 0.00 -0.02 -0.02 0.01 -0.01 -0.09 -0.04 -0.02 -0.09 0.14 0.02 -0.03 -0.04 0.00 0.00 0.05 -0.02 -0.10 0.11 0.01 -0.05 -0.08 0.03 -0.02 0.17 0.06 0.11 0.02 -0.02 0.02 -0.02 -0.07 -0.01 -0.16 -0.03 0.06 -0.08 -0.02 -0.12 -0.20 -0.05 -0.21 0.06 -0.03 -0.10 0.22 0.05 0.01 -0.11 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