Gaussian 09 GINC-KIMIK2079 CBGUSER 000272804 EM64L-G09RevD.01 14-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 254.2422999999999 0 1 AuxInfo=1/0/N:19,14,17,18,12,13,15,16,9,10,8,11,5,6,4,7,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,18.1/rA:32SO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s1s3;s4;s3;s1s2s6;s6;s5;s5;s8;s9;s10;s12s13;s11;s11;s15;s16;s17s18;s4;s3;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-740.inp" -scrdir="/scratch/" chk=000272804.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 000272804 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 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 3 3 4 4 5 5 6 6 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 4 7 7 4 6 21 5 20 9 10 7 8 11 22 12 23 13 24 15 16 14 25 14 26 27 17 28 18 29 19 30 19 31 32 1.8381 1.8154 1.1892 1.4845 1.4306 1.0257 1.5023 1.1242 1.4033 1.4032 1.4918 1.3491 1.4677 1.0976 1.3976 1.0894 1.397 1.0901 1.4034 1.4078 1.3983 1.0893 1.3988 1.0894 1.089 1.398 1.0904 1.3955 1.0879 1.3975 1.0892 1.3997 1.0887 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 6 1 1 1 3 3 5 4 4 9 3 3 7 1 1 2 6 6 11 5 5 12 5 5 13 8 8 15 9 9 14 10 10 14 12 12 13 11 11 17 11 11 18 15 15 19 16 16 19 17 17 18 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 7 6 21 21 3 5 20 5 20 20 9 10 10 7 8 8 2 6 6 11 22 22 12 23 23 13 24 24 15 16 16 14 25 25 14 26 26 13 27 27 17 28 28 18 29 29 19 30 30 19 31 31 18 32 32 94.7369 114.7653 112.7563 114.29 105.4362 108.1167 108.4335 115.5492 106.9543 111.9751 119.1044 121.2401 119.6547 112.1532 121.779 125.9579 120.4607 107.572 131.9666 127.0583 119.4768 113.4649 120.0803 120.3326 119.5864 120.0396 120.335 119.6205 121.9094 118.5059 119.551 120.1479 119.8368 120.0152 120.2044 119.8226 119.9718 119.8726 120.076 120.051 120.0398 120.0461 119.9093 120.0677 120.051 119.8793 120.2728 119.6568 120.0695 120.2019 119.8931 119.9049 119.8641 120.1103 120.0254 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D80 D81 7 7 7 4 4 6 6 6 21 21 21 4 4 21 21 1 1 3 3 20 20 4 4 10 10 4 4 9 9 3 3 8 8 3 3 7 7 6 6 22 22 5 5 23 23 5 5 24 24 8 8 16 16 8 8 15 15 9 9 25 25 10 10 26 26 11 11 28 28 11 11 29 29 15 15 30 30 16 16 31 31 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 4 4 4 7 7 4 4 4 4 4 4 6 6 6 6 5 5 5 5 5 5 9 9 9 9 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 3 5 20 2 6 1 5 20 1 5 20 7 8 7 8 9 10 9 10 9 10 12 23 12 23 13 24 13 24 1 2 1 2 11 22 11 22 15 16 15 16 14 25 14 25 14 26 14 26 17 28 17 28 18 29 18 29 13 27 13 27 12 27 12 27 19 30 19 30 19 31 19 31 18 32 18 32 17 32 17 32 -8.6412 115.4911 -122.9036 175.6246 -4.6293 21.227 -98.084 136.512 154.4445 35.1335 -90.2705 -26.3306 157.2682 -158.8287 24.7701 110.462 -69.2163 -131.7112 48.6105 -8.9301 171.3916 -179.7984 -0.0854 -0.1149 179.5981 179.9085 0.7233 0.2319 -178.9532 17.7232 -162.5711 -166.0565 13.6492 173.4999 -6.4953 -2.3815 177.6233 -49.5916 132.5289 130.4038 -47.4757 -0.0884 179.8018 -179.8036 0.0866 -0.1462 -179.767 179.0448 -0.576 -178.1281 2.6625 -0.2702 -179.4796 178.5235 -1.9921 0.5927 -179.9228 0.1751 179.9526 -179.7149 0.0626 -0.0577 -179.8352 179.5625 -0.215 -0.0817 -179.7349 179.1288 -0.5244 -0.5643 179.4733 179.9504 -0.012 0.1138 -179.7701 179.7656 -0.1184 0.2102 -179.9057 -179.8274 0.0567 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 53087 LenC2= 9080 LenP2D= 29224. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 8.94D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00244 0.00342 0.00686 0.00762 0.00929 0.01518 0.01713 0.01853 0.01977 0.02055 0.02064 0.02074 0.02085 0.02098 0.02104 0.02107 0.02109 0.02111 0.02113 0.02115 0.02119 0.02122 0.02125 0.02128 0.02340 0.02768 0.04109 0.05361 0.06225 0.08749 0.14336 0.15776 0.15859 0.15954 0.15997 0.15998 0.16000 0.16000 0.16001 0.16003 0.16008 0.16031 0.16064 0.19037 0.21578 0.21992 0.21999 0.22008 0.22016 0.22706 0.23364 0.23507 0.23791 0.24372 0.24731 0.24904 0.25103 0.31116 0.31979 0.32232 0.33721 0.34112 0.34769 0.34830 0.34878 0.34896 0.34897 0.34923 0.34951 0.34987 0.35036 0.35155 0.36044 0.38949 0.41223 0.41578 0.41624 0.41699 0.44169 0.44974 0.45216 0.45366 0.45789 0.45873 0.46103 0.46192 0.48704 0.53408 0.96984 1.10389 RFO step: Lambda=-2.30859534D-08. 1 2 3 0.00182322 0.00000162 0.00000000 0.00000078 0.00000052 0.00000052 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 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 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 D80 D81 3.64283 3.55459 2.36004 2.75595 2.66091 1.92621 2.86139 2.09467 2.67624 2.68078 2.81922 2.62867 2.76699 2.08463 2.67054 2.07357 2.66546 2.07070 2.70414 2.71111 2.67098 2.07003 2.67596 2.07039 2.07039 2.66378 2.06165 2.65818 2.07495 2.67399 2.07123 2.67470 2.07081 2.07057 1.59298 2.11110 2.06086 2.10277 1.80021 1.97494 1.81596 1.97733 1.96359 1.92307 2.09061 2.10795 2.08462 1.93151 2.09973 2.25180 2.10910 1.91749 2.25652 2.37736 1.95674 1.94893 2.10104 2.08841 2.09373 2.09763 2.08079 2.10470 2.21762 2.01716 2.04840 2.09410 2.09329 2.09578 2.09763 2.09290 2.09262 2.09133 2.09600 2.09586 2.10377 2.08680 2.09260 2.12566 2.07595 2.08158 2.11518 2.07795 2.09006 2.09393 2.09164 2.09762 2.07942 2.10255 2.10121 0.26346 2.40650 -1.78939 3.03275 -0.12062 -0.39689 -2.53833 1.54920 2.88342 0.74198 -1.45367 0.32769 -2.83115 -2.95594 0.16840 1.86045 -1.27701 -2.38136 0.76436 -0.16424 2.98148 -3.13692 0.00507 0.00060 -3.14059 3.14106 0.01153 0.00358 -3.12595 -0.06966 3.05886 3.09110 -0.06356 -3.03183 0.08919 0.08899 -3.07318 -0.00393 3.13638 -3.12501 0.01530 -0.00378 3.14116 3.13741 -0.00083 -0.00459 -3.13835 3.12478 -0.00898 3.13862 -0.00823 -0.00167 3.13466 -3.14098 0.00054 -0.00054 3.14098 0.00279 -3.14077 3.14102 -0.00254 0.00139 -3.13824 3.13515 -0.00448 0.00252 -3.14096 -3.13379 0.00591 0.00193 -3.14076 -3.13959 0.00091 -0.00111 3.13994 -3.14080 0.00025 -0.00110 3.14104 3.14159 0.00054 -0.00003 -0.00006 0.00004 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 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 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00017 0.00003 -0.00012 -0.00004 0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00010 -0.00005 0.00005 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00018 -0.00028 0.00007 0.00015 -0.00012 0.00011 -0.00002 -0.00009 0.00016 -0.00003 0.00001 -0.00003 0.00002 -0.00016 0.00008 0.00008 0.00004 0.00003 -0.00007 0.00003 0.00003 -0.00006 -0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00003 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00005 0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00140 0.00128 0.00128 -0.00072 -0.00076 -0.00195 -0.00196 -0.00197 -0.00150 -0.00151 -0.00153 0.00146 0.00138 0.00099 0.00092 0.00029 0.00028 0.00015 0.00014 0.00027 0.00026 0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00003 -0.00003 -0.00014 -0.00019 -0.00006 -0.00011 0.00019 0.00046 0.00010 0.00037 0.00058 0.00040 0.00031 0.00013 0.00001 0.00001 0.00003 0.00003 0.00001 0.00005 0.00001 0.00005 -0.00018 -0.00029 0.00000 -0.00011 0.00011 0.00009 -0.00005 -0.00007 -0.00002 -0.00004 -0.00003 -0.00005 0.00001 0.00003 -0.00003 0.00000 0.00005 0.00006 0.00016 0.00016 0.00005 0.00004 0.00007 0.00006 -0.00005 -0.00005 -0.00006 -0.00006 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00014 0.00003 -0.00003 0.00003 -0.00004 -0.00002 -0.00001 0.00001 0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00011 0.00001 0.00000 -0.00004 0.00004 -0.00006 0.00005 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00002 0.00004 0.00002 -0.00006 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00003 -0.00002 -0.00001 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00007 0.00010 0.00015 0.00002 -0.00003 -0.00005 -0.00010 -0.00062 -0.00064 -0.00068 0.00005 0.00007 0.00064 0.00066 0.00029 0.00037 0.00033 0.00041 0.00031 0.00040 0.00001 0.00003 -0.00007 -0.00005 -0.00001 0.00016 0.00007 0.00024 -0.00004 -0.00019 -0.00006 -0.00021 -0.00014 -0.00020 -0.00012 -0.00018 0.00003 0.00034 0.00010 0.00040 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00000 -0.00018 -0.00017 0.00018 0.00022 -0.00013 -0.00009 -0.00014 -0.00015 0.00013 0.00012 0.00006 0.00003 0.00006 0.00004 -0.00005 -0.00003 -0.00006 -0.00004 0.00001 0.00002 -0.00003 -0.00002 -0.00002 -0.00003 -0.00001 -0.00002 0.00011 0.00002 0.00010 0.00002 -0.00010 -0.00002 -0.00009 -0.00001 0.00002 -0.00031 0.00007 -0.00015 -0.00001 -0.00004 -0.00002 0.00002 -0.00001 0.00002 0.00013 -0.00006 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00017 -0.00033 0.00008 0.00026 -0.00011 0.00011 -0.00006 -0.00005 0.00010 0.00001 0.00002 -0.00002 0.00000 -0.00017 0.00011 0.00006 0.00008 0.00005 -0.00013 0.00004 0.00001 -0.00005 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00142 0.00134 0.00138 -0.00057 -0.00074 -0.00198 -0.00201 -0.00207 -0.00212 -0.00215 -0.00221 0.00150 0.00145 0.00163 0.00158 0.00058 0.00065 0.00048 0.00055 0.00059 0.00065 0.00001 0.00001 -0.00005 -0.00005 -0.00002 0.00015 0.00005 0.00021 -0.00019 -0.00038 -0.00013 -0.00032 0.00005 0.00026 -0.00002 0.00019 0.00061 0.00074 0.00040 0.00053 0.00001 0.00001 0.00001 0.00001 0.00000 0.00004 -0.00017 -0.00012 0.00000 -0.00007 -0.00013 -0.00020 -0.00003 -0.00006 0.00009 0.00005 0.00004 -0.00001 0.00003 -0.00001 -0.00004 0.00000 -0.00009 -0.00004 0.00007 0.00008 0.00013 0.00014 0.00003 0.00000 0.00006 0.00004 0.00005 -0.00003 0.00004 -0.00004 -0.00010 -0.00002 -0.00007 0.00001 3.64285 3.55429 2.36010 2.75580 2.66090 1.92617 2.86136 2.09470 2.67623 2.68080 2.81935 2.62861 2.76701 2.08462 2.67055 2.07356 2.66545 2.07070 2.70411 2.71110 2.67096 2.07003 2.67595 2.07038 2.07039 2.66378 2.06164 2.65818 2.07494 2.67398 2.07123 2.67469 2.07080 2.07057 1.59281 2.11077 2.06093 2.10304 1.80010 1.97505 1.81590 1.97727 1.96369 1.92308 2.09063 2.10793 2.08462 1.93134 2.09984 2.25186 2.10918 1.91754 2.25639 2.37740 1.95675 1.94889 2.10103 2.08842 2.09373 2.09763 2.08079 2.10470 2.21762 2.01714 2.04842 2.09410 2.09329 2.09578 2.09763 2.09291 2.09261 2.09134 2.09600 2.09585 2.10377 2.08679 2.09262 2.12564 2.07596 2.08158 2.11517 2.07795 2.09006 2.09393 2.09165 2.09761 2.07944 2.10256 2.10119 0.26488 2.40784 -1.78802 3.03218 -0.12136 -0.39887 -2.54034 1.54713 2.88131 0.73983 -1.45588 0.32920 -2.82970 -2.95431 0.16997 1.86104 -1.27636 -2.38088 0.76491 -0.16365 2.98213 -3.13691 0.00508 0.00055 -3.14065 3.14105 0.01168 0.00363 -3.12574 -0.06985 3.05848 3.09098 -0.06388 -3.03178 0.08945 0.08897 -3.07299 -0.00332 3.13712 -3.12461 0.01583 -0.00378 3.14117 3.13742 -0.00082 -0.00459 -3.13830 3.12461 -0.00910 3.13862 -0.00830 -0.00180 3.13447 -3.14101 0.00048 -0.00045 3.14103 0.00283 -3.14078 3.14106 -0.00255 0.00134 -3.13823 3.13506 -0.00452 0.00259 -3.14089 -3.13366 0.00605 0.00196 -3.14075 -3.13953 0.00095 -0.00106 3.13991 -3.14076 0.00021 -0.00120 3.14102 3.14152 0.00055 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000007 0.008464 0.001823 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.675626e-08 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 1 1 2 3 3 3 4 4 5 5 6 6 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 4 7 7 4 6 21 5 20 9 10 7 8 11 22 12 23 13 24 15 16 14 25 14 26 27 17 28 18 29 19 30 19 31 32 1.9277 1.881 1.2489 1.4584 1.4081 1.0193 1.5142 1.1085 1.4162 1.4186 1.4919 1.391 1.4642 1.1031 1.4132 1.0973 1.4105 1.0958 1.431 1.4347 1.4134 1.0954 1.4161 1.0956 1.0956 1.4096 1.091 1.4066 1.098 1.415 1.096 1.4154 1.0958 1.0957 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 4 6 1 1 1 3 3 5 4 4 9 3 3 7 1 1 2 6 6 11 5 5 12 5 5 13 8 8 15 9 9 14 10 10 14 12 12 13 11 11 17 11 11 18 15 15 19 16 16 19 17 17 18 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 7 6 21 21 3 5 20 5 20 20 9 10 10 7 8 8 2 6 6 11 22 22 12 23 23 13 24 24 15 16 16 14 25 25 14 26 26 13 27 27 17 28 28 18 29 29 19 30 30 19 31 31 18 32 32 91.2713 120.9571 118.0784 120.48 103.1443 113.1555 104.0469 113.2925 112.5052 110.1838 119.7829 120.7768 119.4398 110.6671 120.3055 129.0185 120.8426 109.864 129.2892 136.2127 112.1132 111.6657 120.3807 119.6573 119.962 120.1856 119.2205 120.5902 127.0604 115.5748 117.3648 119.9833 119.9369 120.0795 120.1856 119.9143 119.8985 119.8243 120.0918 120.0839 120.5373 119.5651 119.8969 121.7912 118.9433 119.2655 121.191 119.0575 119.7514 119.9733 119.8419 120.1848 119.1422 120.4675 120.3903 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D79 D80 7 7 7 4 4 6 6 6 21 21 21 4 4 21 21 1 1 3 3 20 20 4 4 10 10 4 4 9 9 3 3 8 8 3 3 7 7 6 6 22 22 5 5 23 23 5 5 24 24 8 8 16 16 8 8 15 15 9 9 25 25 10 10 26 26 11 11 28 28 11 11 29 29 15 15 30 30 16 16 31 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 4 4 4 7 7 4 4 4 4 4 4 6 6 6 6 5 5 5 5 5 5 9 9 9 9 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 3 5 20 2 6 1 5 20 1 5 20 7 8 7 8 9 10 9 10 9 10 12 23 12 23 13 24 13 24 1 2 1 2 11 22 11 22 15 16 15 16 14 25 14 25 14 26 14 26 17 28 17 28 18 29 18 29 13 27 13 27 12 27 12 27 19 30 19 30 19 31 19 31 18 32 18 32 17 32 17 15.0954 137.8823 -102.5247 173.7638 -6.9111 -22.7402 -145.4356 88.7625 165.208 42.5125 -83.2893 18.7755 -162.213 -169.363 9.6485 106.5962 -73.1674 -136.4419 43.7945 -9.4103 170.8262 -179.7324 0.2905 0.0343 -179.9428 179.9697 0.6607 0.2054 -179.1037 -3.9915 175.2599 177.107 -3.6416 -173.711 5.1101 5.0985 -176.0803 -0.2253 179.7013 -179.0501 0.8765 -0.2168 179.9753 179.7602 -0.0477 -0.2628 -179.814 179.0367 -0.5145 179.8298 -0.4715 -0.0957 179.603 -179.9648 0.0309 -0.0307 179.965 0.1598 -179.953 179.9674 -0.1454 0.0794 -179.8078 179.6307 -0.2565 0.1446 -179.9639 -179.5531 0.3385 0.1105 -179.9521 -179.8853 0.0522 -0.0636 179.9052 -179.9544 0.0144 -0.0628 179.9683 179.9999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.2422999999999 AuxInfo=1/0/N:19,14,17,18,12,13,15,16,9,10,8,11,5,6,4,7,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,18.1/rA:32SO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s1s3;s4;s3;s1s2s6;s6;s5;s5;s8;s9;s10;s12s13;s11;s11;s15;s16;s17s18;s4;s3;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.626590 0.000000 2.652374 3.572369 0.000000 1.838138 3.841426 1.484505 0.000000 2.711624 4.788387 2.526705 1.502275 0.000000 2.675138 2.451973 1.430594 2.455528 3.388488 0.000000 1.815430 1.189219 2.425164 2.688063 3.682850 1.491760 0.000000 3.984581 3.094994 2.428895 3.690244 4.425842 1.349100 2.531581 0.000000 3.694723 6.048707 3.669299 2.505385 1.403314 4.716700 4.960045 5.762808 0.000000 3.294375 4.808970 3.057256 2.532270 1.403217 3.465900 3.824859 4.220866 2.426288 0.000000 4.840077 3.119449 3.821484 4.961419 5.678552 2.522085 3.110155 1.467745 7.058972 5.304227 0.000000 4.835452 7.094212 4.839638 3.794070 2.426666 5.783128 6.050462 6.704238 1.397623 2.798113 7.947910 0.000000 4.537679 6.074280 4.393406 3.810953 2.425580 4.818971 5.162808 5.438081 2.796916 1.397041 6.442870 2.420799 0.000000 5.184477 7.107835 5.134188 4.305334 2.803236 5.827314 6.137269 6.569174 2.423100 2.423798 7.683922 1.398251 1.398844 0.000000 5.068444 2.829464 4.510500 5.541885 6.478586 3.170385 3.256794 2.510249 7.842363 6.270376 1.403395 8.844129 7.488147 8.691568 0.000000 5.908139 4.244516 4.836897 5.949985 6.400450 3.634306 4.269607 2.471526 7.775219 5.751160 1.407798 8.481174 6.678271 8.002168 2.429040 0.000000 6.265049 3.805223 5.891637 6.883930 7.757657 4.524264 4.469688 3.784171 9.138587 7.431483 2.426551 10.085317 8.572060 9.835802 1.397981 2.797594 0.000000 6.955479 4.941599 6.142006 7.212103 7.688787 4.857075 5.247648 3.757482 9.077249 6.996034 2.428597 9.765358 7.872235 9.229738 2.799207 1.395540 2.420763 0.000000 7.113617 4.762985 6.589721 7.619738 8.293557 5.220775 5.333943 4.271987 9.695040 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3.440619 1.095601 2.179960 8.831088 8.927995 10.101367 10.188319 10.733408 5.583108 4.867042 6.817058 5.016807 2.514534 4.347161 0.000000 6.451874 8.815357 6.176657 5.445520 3.931389 7.440093 7.718011 8.439185 3.441088 3.442337 9.816484 2.179668 2.181957 1.095606 10.587960 10.613584 11.939584 11.963494 12.585040 5.914078 6.004171 8.250756 4.347481 4.352528 2.511765 2.511370 0.000000 4.618828 2.025239 4.527496 5.368210 6.626424 3.129347 2.794949 2.860146 7.877708 6.800942 2.185973 9.077208 8.157381 9.202146 1.090976 3.442675 2.170323 3.925372 3.444588 5.804897 5.165866 3.915902 8.037424 6.036627 10.033554 8.519232 10.233779 0.000000 6.757412 5.501245 4.703708 6.114003 7.088232 3.991480 5.187979 2.622935 8.196541 7.192476 2.188280 9.245892 8.363474 9.321572 3.444529 1.098014 3.905279 2.166656 3.434394 6.420225 4.446554 2.188268 8.388835 6.556529 10.141089 8.680759 10.264452 4.354614 0.000000 7.091063 4.413316 6.842475 7.807736 9.056006 5.445711 5.280286 4.749799 10.322109 9.144817 3.452875 11.510515 10.464769 11.576917 2.165437 3.903322 1.096050 3.435010 2.177806 8.199243 7.327619 5.583275 10.472331 8.299295 12.477637 10.722011 12.586396 2.485775 5.001325 0.000000 8.642773 6.760511 6.969753 8.345114 9.407061 5.992229 6.860761 4.623784 10.574306 9.449168 3.469956 11.651463 10.636035 11.680887 3.930269 2.171074 3.437647 1.095825 2.182620 8.651401 6.850803 4.557021 10.749989 8.695269 12.571087 10.861564 12.620395 5.021187 2.488724 4.346296 0.000000 8.792887 6.361545 7.825827 9.044378 10.237793 6.558233 6.911880 5.423644 11.489354 10.279105 3.965287 12.642346 11.549626 12.671578 3.452084 3.438524 2.185200 2.184716 1.095699 9.393652 8.014701 5.846967 11.650194 9.429835 13.604505 11.758191 13.653218 4.346513 4.340357 2.514497 2.520661 0.000000 0.9396670 0.1408271 0.1299074 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= 214 214 214 214 214 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 53087 LenC2= 8777 LenP2D= 28081. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 8.92D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 213 213 213 213 213 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1144.07116347504 -1143.83447088243 0.236692592611 -1144.30019734928 -0.465726466849 -1144.40152868488 -0.101331335598 -1144.42232236010 -0.020793675223 -1144.43251514239 -0.010192782289 -1144.43404821474 -0.001533072346 -1144.43411949238 -0.000071277645 -1144.43413252369 -0.000013031307 -1144.43429634304 -0.000163819350 -1144.43429604904 0.000000293997 -1144.43429685670 -0.000000807654 -1144.43429695377 -0.000000097076 -1144.43429699716 -0.000000043388 -1144.43429700228 -0.000000005121 -1144.43429700243 -0.000000000153 -1144.43429700247 -0.000000000037 -1144.43429700248 -0.000000000013 -1144.43429700 18 1.140577315926e+03 -5.501619172004e+03 1.807096135760e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 402653184 MDV= 84948755 LenX= 84948755 LenY= 84898138 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.12158081e+00 -1.01220383e+00 9.30394013e-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 16 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014195365 0.025553228 -0.020266079 -0.074701299 0.016830632 -0.053491932 -0.004804329 -0.009009745 -0.016366104 0.005807003 0.009708664 0.021159920 0.004097280 0.003574188 0.009945276 0.015570019 0.016106481 0.015193516 0.058737114 -0.020654511 0.051666003 -0.018396273 -0.015472656 0.004964273 0.001463669 0.004137781 0.002798422 -0.007326987 -0.003857645 -0.001349654 0.010045073 0.000273016 0.003650988 0.010973735 0.001503702 0.000722421 -0.005183908 -0.007895720 -0.003775706 0.008742860 -0.006617379 -0.002679839 -0.002789321 0.009877443 -0.001394705 -0.000588685 -0.004317894 0.002873616 -0.004416784 0.009186331 -0.001456630 -0.003023411 -0.010434907 -0.001524675 -0.009564208 -0.003030935 -0.004459391 -0.001154881 -0.008866137 -0.009864127 -0.000327923 0.002184626 0.003768669 0.005793168 -0.001490871 0.000496984 0.000172525 0.004503709 0.002531660 -0.004161243 -0.000126772 -0.000458712 0.004276940 0.000622026 0.000590405 -0.001172562 -0.003603849 -0.001789570 0.003131386 -0.002962191 -0.001248139 -0.000480922 0.000759969 0.001620252 0.004142569 -0.003859691 0.001695865 -0.002782186 0.003242214 -0.000825305 -0.001502417 -0.004772641 -0.000802069 -0.004771367 -0.001090467 -0.001925633 0.074701299 0.014591289 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1144.45887493338 -1144.45891339222 -0.000038458837 -1144.45891273495 0.000000657272 -1144.45891358648 -0.000000851528 -1144.45891363580 -0.000000049323 -1144.45891366912 -0.000000033323 -1144.45891366983 -0.000000000708 -1144.45891366986 -0.000000000035 -1144.45891366987 -0.000000000006 -1144.45891366986 0.000000000007 -1144.45891367 10 1.139540204658e+03 -5.393572883743e+03 1.753689279019e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 402653184 MDV= 84948755 LenX= 84948755 LenY= 84898138 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= 25200 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.101395 -18.774979 -14.037017 -10.018453 -9.991800 -9.971670 -9.935165 -9.924286 -9.922770 -9.922444 -9.921879 -9.921808 -9.921368 -9.919863 -9.905097 -9.904217 -9.903817 -9.900587 -9.893209 -7.702564 -5.724782 -5.721008 -5.713007 -0.974721 -0.891042 -0.795657 -0.775794 -0.740455 -0.710846 -0.700635 -0.691031 -0.671745 -0.668346 -0.615265 -0.583594 -0.563778 -0.548005 -0.541972 -0.534628 -0.500536 -0.486261 -0.469776 -0.450414 -0.444687 -0.428653 -0.410498 -0.408889 -0.401789 -0.398049 -0.388726 -0.380886 -0.377046 -0.372123 -0.363750 -0.354374 -0.342456 -0.332142 -0.327480 -0.318420 -0.315951 -0.307014 -0.296405 -0.290600 -0.248194 -0.243441 -0.240526 -0.227768 -0.222372 -0.220181 -0.175114 -0.102006 -0.069648 -0.054194 -0.032859 -0.029612 -0.023436 0.024956 0.042250 0.054624 0.081870 0.085079 0.095615 0.108913 0.111943 0.117073 0.119369 0.122336 0.134387 0.135462 0.141783 0.144581 0.152336 0.160021 0.174620 0.183175 0.196560 0.204424 0.207925 0.220735 0.224454 0.225399 0.238246 0.241231 0.259521 0.262754 0.267412 0.269679 0.279164 0.283784 0.288783 0.298438 0.308970 0.314926 0.324660 0.325683 0.327597 0.337016 0.338709 0.346522 0.351616 0.353215 0.355891 0.360857 0.374857 0.380081 0.382896 0.384719 0.385928 0.394850 0.396483 0.399168 0.399878 0.407741 0.410324 0.414131 0.430268 0.433273 0.441903 0.452136 0.463598 0.470801 0.479871 0.481467 0.494252 0.507334 0.519566 0.539687 0.557140 0.566359 0.575380 0.586997 0.593968 0.608734 0.617962 0.623683 0.637972 0.641963 0.648653 0.665110 0.683923 0.690298 0.692685 0.716775 0.724754 0.743795 0.762602 0.792251 0.825191 0.835618 0.865777 0.887722 0.894454 0.903022 0.917931 0.927836 0.937972 0.952529 0.972512 0.984222 1.004896 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74112 1.22722 0.97935 1.00650 1.08999 0.86796 1.79218 1.80044 1.80104 0.21184 0.21068 0.21077 0.61719 0.72346 0.72857 0.42140 0.67476 0.68120 1.13254 0.85912 0.97791 0.86649 1.14183 1.16796 1.06060 0.27342 0.35326 0.33693 1.15906 0.83125 0.80759 0.74631 0.94380 0.98779 1.19430 0.12753 0.20710 0.44257 1.17441 0.81402 0.71227 0.87210 0.85198 0.81921 0.89756 0.07073 0.13698 0.28947 1.17439 0.81401 0.75431 0.37369 0.89257 0.83360 0.86606 -0.20332 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0.75303 0.53686 0.91798 0.87059 0.82033 0.03173 0.15460 0.17243 1.17443 0.81416 0.75604 0.53393 0.93440 0.85366 0.81037 0.14824 0.07211 0.14580 0.51258 0.18917 0.49237 0.19760 0.51567 0.29770 0.51510 0.24836 0.51281 0.22269 0.51546 0.25233 0.51526 0.25293 0.51524 0.25059 0.50764 0.18612 0.51706 0.26780 0.51600 0.25742 0.51653 0.25837 0.51595 0.25553 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 S O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.214345 -0.170053 -0.447296 -0.638726 0.559279 0.489930 -0.294837 -0.380185 -0.432669 -0.361099 0.472834 -0.219749 -0.220544 -0.234726 -0.392404 -0.406059 -0.244528 -0.246105 -0.243133 0.298250 0.310036 0.186627 0.236534 0.264500 0.232210 0.231806 0.234170 0.306239 0.215149 0.226579 0.225096 0.228528 0.00000 1.23922760e+00 -1.38577400e+00 9.62415301e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1498 -3.5223 2.4462 5.3209 -98.4344 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AuxInfo=1/0/N:19,14,17,18,12,13,15,16,9,10,8,11,5,6,4,7,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,18.1/rA:32SO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s1s3;s4;s3;s1s2s6;s6;s5;s5;s8;s9;s10;s12s13;s11;s11;s15;s16;s17s18;s4;s3;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000272804 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C16H13NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.2422999999999 0 1 AuxInfo=1/0/N:19,14,17,18,12,13,15,16,9,10,8,11,5,6,4,7,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,18.1/rA:32SO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s1s3;s4;s3;s1s2s6;s6;s5;s5;s8;s9;s10;s12s13;s11;s11;s15;s16;s17s18;s4;s3;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1704.inp" -scrdir="/scratch/" chk=000272804-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 000272804 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 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000133 0.000034 0.046157 0.017362 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.683583e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1355.8844893198 224 520 224 70 70 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.2422999999999 AuxInfo=1/0/N:19,14,17,18,12,13,15,16,9,10,8,11,5,6,4,7,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,18.1/rA:32SO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s1s3;s4;s3;s1s2s6;s6;s5;s5;s8;s9;s10;s12s13;s11;s11;s15;s16;s17s18;s4;s3;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.739823 0.000000 2.668625 3.596495 0.000000 1.927704 3.942950 1.458388 0.000000 2.881730 5.181275 2.483152 1.514181 0.000000 2.769641 2.478909 1.408095 2.494454 3.727562 0.000000 1.881011 1.248877 2.385628 2.723075 3.992143 1.491866 0.000000 4.142149 3.161183 2.427853 3.748002 4.892541 1.391032 2.602624 0.000000 3.840736 6.351598 3.674184 2.535484 1.416204 4.955947 5.179251 6.097202 0.000000 3.516316 5.497715 2.976076 2.550191 1.418609 4.085709 4.393246 5.126295 2.448062 0.000000 5.186519 3.422721 3.863940 5.122101 6.301584 2.649474 3.391826 1.464229 7.531737 6.455686 0.000000 5.018968 7.556021 4.844528 3.837907 2.455014 6.159399 6.401218 7.256143 1.413192 2.828221 8.693342 0.000000 4.773726 6.851735 4.334289 3.844011 2.452371 5.479551 5.781066 6.457237 2.823928 1.410500 7.775408 2.448226 0.000000 5.407099 7.773930 5.111823 4.349918 2.835785 6.379307 6.656235 7.411968 2.447712 2.450157 8.801742 1.413420 1.416056 0.000000 5.346031 2.972269 4.715323 5.772024 7.013972 3.335644 3.466143 2.591734 8.273776 7.154606 1.430968 9.463002 8.498362 9.564056 0.000000 6.506660 4.855338 4.818837 6.182230 7.271435 3.824496 4.775195 2.452730 8.454072 7.375284 1.434659 9.562784 8.619082 9.637658 2.448103 0.000000 6.709701 4.192873 6.095007 7.179216 8.414369 4.731339 4.838450 3.854237 9.678671 8.508207 2.466671 10.860570 9.828382 10.929618 1.409613 2.807281 0.000000 7.666595 5.686184 6.178981 7.514510 8.631579 5.092013 5.849659 3.770408 9.834062 8.696574 2.482588 10.948417 9.934749 10.995320 2.834466 1.406650 2.440536 0.000000 7.762856 5.422483 6.730775 7.956797 9.147914 5.470534 5.884309 4.328363 10.395413 9.210833 2.869598 11.550134 10.492719 11.595845 2.460746 2.443633 1.415013 1.415388 0.000000 2.445805 4.397307 2.143150 1.108453 2.163243 3.041334 3.252779 4.178715 2.613519 3.456767 5.521509 4.022920 4.612087 4.839877 6.186519 6.525926 7.568114 7.849114 8.315369 0.000000 3.639382 4.502202 1.019304 2.136643 2.708311 2.116073 3.337806 2.652408 3.781708 3.034138 4.097366 4.806207 4.237485 4.993974 5.167960 4.785138 6.480724 6.184541 6.926337 2.687622 0.000000 4.783244 4.219001 2.526232 3.941884 4.912912 2.075372 3.505644 1.103138 6.027364 5.129584 2.133904 7.113782 6.365753 7.261044 3.488578 2.505356 4.595710 3.911984 4.779638 4.308732 2.312302 0.000000 3.991359 6.486250 3.966618 2.735155 2.178881 5.169610 5.343730 6.300661 1.097286 3.442109 7.717019 2.179459 3.921211 3.441810 8.442144 8.639610 9.839469 10.009836 10.561241 2.348385 4.143138 6.242937 0.000000 3.403183 4.897328 2.733097 2.750039 2.175051 3.565380 3.886216 4.509441 3.437259 1.095766 5.727644 3.923875 2.182495 3.446734 6.367635 6.658853 7.678070 7.923822 8.383087 3.813431 2.852008 4.605506 4.341862 0.000000 5.868758 8.472300 5.780664 4.711955 3.445965 7.102858 7.324816 8.194436 2.177641 3.923635 9.642796 1.095415 3.442100 2.179378 10.425140 10.491776 11.826847 11.886083 12.509639 4.701843 5.724495 8.018673 2.507868 5.019274 0.000000 5.494227 7.334271 5.014193 4.723425 3.444448 6.037242 6.345771 6.911052 3.919522 2.175131 8.137483 3.440618 1.095601 2.179960 8.831088 8.927995 10.101367 10.188318 10.733408 5.583108 4.867041 6.817058 5.016806 2.514534 4.347161 0.000000 6.451874 8.815357 6.176657 5.445519 3.931389 7.440093 7.718010 8.439184 3.441087 3.442336 9.816484 2.179667 2.181957 1.095605 10.587960 10.613584 11.939583 11.963493 12.585040 5.914078 6.004170 8.250756 4.347481 4.352527 2.511765 2.511370 0.000000 4.618828 2.025240 4.527496 5.368210 6.626425 3.129347 2.794949 2.860145 7.877708 6.800942 2.185973 9.077207 8.157380 9.202146 1.090976 3.442675 2.170322 3.925372 3.444589 5.804897 5.165866 3.915902 8.037424 6.036627 10.033554 8.519232 10.233779 0.000000 6.757412 5.501245 4.703708 6.114003 7.088232 3.991479 5.187979 2.622935 8.196541 7.192476 2.188280 9.245891 8.363473 9.321572 3.444530 1.098014 3.905279 2.166656 3.434394 6.420225 4.446554 2.188268 8.388835 6.556529 10.141089 8.680759 10.264452 4.354614 0.000000 7.091063 4.413316 6.842475 7.807736 9.056006 5.445710 5.280285 4.749799 10.322109 9.144817 3.452874 11.510515 10.464768 11.576917 2.165436 3.903322 1.096049 3.435009 2.177806 8.199243 7.327619 5.583274 10.472330 8.299295 12.477637 10.722011 12.586395 2.485775 5.001325 0.000000 8.642773 6.760511 6.969753 8.345114 9.407060 5.992228 6.860760 4.623784 10.574307 9.449168 3.469955 11.651464 10.636035 11.680888 3.930269 2.171074 3.437647 1.095825 2.182619 8.651402 6.850803 4.557021 10.749989 8.695269 12.571087 10.861564 12.620394 5.021187 2.488724 4.346295 0.000000 8.792887 6.361545 7.825827 9.044378 10.237793 6.558233 6.911880 5.423644 11.489354 10.279105 3.965286 12.642346 11.549625 12.671578 3.452084 3.438524 2.185201 2.184717 1.095699 9.393652 8.014701 5.846967 11.650193 9.429835 13.604505 11.758190 13.653218 4.346513 4.340357 2.514497 2.520661 0.000000 C16H13NOS 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 0 254.2422999999999 AuxInfo=1/0/N:19,14,17,18,12,13,15,16,9,10,8,11,5,6,4,7,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,18.1/rA:32SO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s1s3;s4;s3;s1s2s6;s6;s5;s5;s8;s9;s10;s12s13;s11;s11;s15;s16;s17s18;s4;s3;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9396670 0.1408271 0.1299074 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= 10440 NPrTT= 53087 LenC2= 8777 LenP2D= 28081. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 8.92D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 213 213 213 213 213 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1144.09449363311 -1143.16084839338 0.933645239728 -1144.00165278056 -0.840804387177 -1144.43313476880 -0.431481988246 -1144.44285137390 -0.009716605100 -1144.45349091194 -0.010639538037 -1144.45835666560 -0.004865753661 -1144.45880035690 -0.000443691299 -1144.45889169718 -0.000091340283 -1144.45890738104 -0.000015683859 -1144.45891298943 -0.000005608394 -1144.45895780737 -0.000044817935 -1144.45895769411 0.000000113263 -1144.45895809470 -0.000000400589 -1144.45895832080 -0.000000226105 -1144.45895839890 -0.000000078094 -1144.45895839960 -0.000000000709 -1144.45895839982 -0.000000000212 -1144.45895839985 -0.000000000031 -1144.45895839982 0.000000000029 -1144.45895840 20 1.139539808858e+03 -5.393571977893e+03 1.753688721315e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323399998. IVT= 172198 IEndB= 172198 NGot= 402653184 MDV= 84948387 LenX= 84948387 LenY= 84897770 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323237485. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.09D-14 1.01D-09 XBig12= 1.60D+03 3.16D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.09D-14 1.01D-09 XBig12= 4.08D+02 3.97D+00. 96 vectors produced by pass 2 Test12= 1.09D-14 1.01D-09 XBig12= 1.69D+00 1.06D-01. 96 vectors produced by pass 3 Test12= 1.09D-14 1.01D-09 XBig12= 1.21D-03 3.59D-03. 83 vectors produced by pass 4 Test12= 1.09D-14 1.01D-09 XBig12= 3.09D-07 4.06D-05. 13 vectors produced by pass 5 Test12= 1.09D-14 1.01D-09 XBig12= 2.31D-11 5.03D-07. 3 vectors produced by pass 6 Test12= 1.09D-14 1.01D-09 XBig12= 3.44D-15 6.69D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 483 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 413.808 -15.233 168.712 16.999 4.041 124.714 805.600 -65.635 370.622 57.179 18.170 242.132 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2003.600S 2018-03-14T05:16:32.000+01:00 -88.10141 -18.77498 -14.03702 -10.01846 -9.99181 -9.97169 -9.93517 -9.92429 -9.92277 -9.92245 -9.92188 -9.92181 -9.92137 -9.91988 -9.90510 -9.90422 -9.90382 -9.90059 -9.89321 -7.70258 -5.72479 -5.72102 -5.71302 -0.97473 -0.89105 -0.79566 -0.77580 -0.74046 -0.71085 -0.70064 -0.69103 -0.67175 -0.66835 -0.61527 -0.58360 -0.56378 -0.54801 -0.54197 -0.53463 -0.50054 -0.48627 -0.46978 -0.45042 -0.44469 -0.42866 -0.41050 -0.40889 -0.40179 -0.39805 -0.38872 -0.38089 -0.37705 -0.37213 -0.36375 -0.35438 -0.34246 -0.33215 -0.32748 -0.31842 -0.31595 -0.30702 -0.29641 -0.29060 -0.24820 -0.24344 -0.24053 -0.22778 -0.22237 -0.22018 -0.17512 -0.10201 -0.06965 -0.05419 -0.03286 -0.02961 -0.02344 0.02495 0.04224 0.05462 0.08186 0.08507 0.09560 0.10891 0.11194 0.11707 0.11937 0.12233 0.13439 0.13546 0.14178 0.14458 0.15233 0.16001 0.17460 0.18317 0.19655 0.20441 0.20792 0.22073 0.22446 0.22539 0.23824 0.24121 0.25948 0.26272 0.26736 0.26967 0.27915 0.28378 0.28877 0.29843 0.30896 0.31492 0.32464 0.32566 0.32760 0.33700 0.33873 0.34653 0.35161 0.35320 0.35589 0.36086 0.37484 0.38004 0.38289 0.38467 0.38589 0.39482 0.39646 0.39916 0.39984 0.40772 0.41031 0.41414 0.43028 0.43326 0.44188 0.45212 0.46360 0.47080 0.47987 0.48145 0.49425 0.50732 0.51951 0.53965 0.55712 0.56634 0.57537 0.58699 0.59396 0.60873 0.61801 0.62368 0.63797 0.64188 0.64866 0.66517 0.68392 0.69031 0.69266 0.71675 0.72475 0.74380 0.76261 0.79220 0.82518 0.83558 0.86576 0.88772 0.89446 0.90301 0.91792 0.92781 0.93796 0.95252 0.97252 0.98421 1.00490 1.01435 1.02558 1.04263 1.05428 1.08500 1.10081 1.10892 1.13733 1.14462 1.16622 1.19239 1.21841 1.25828 1.29213 1.30938 1.36427 1.43432 1.46374 1.47524 1.51397 1.74666 5.12865 5.13414 5.24275 7.43618 22.26798 22.30857 22.46187 22.50455 22.53911 22.54583 22.56022 22.57947 22.59495 22.64018 22.64652 22.66880 22.69407 22.75321 22.75931 22.78169 31.51518 41.53755 191.68615 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 S O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.214452 -0.170024 -0.447223 -0.638782 0.559125 0.489821 -0.294899 -0.380221 -0.432741 -0.360887 0.472817 -0.219699 -0.220574 -0.234735 -0.392318 -0.406040 -0.244553 -0.246126 -0.243120 0.298259 0.310048 0.186656 0.236556 0.264449 0.232188 0.231825 0.234189 0.306187 0.215157 0.226593 0.225109 0.228510 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 S O N C C C C C C C C C C C C C C C C 0.214452 -0.170024 -0.137175 -0.340523 0.559125 0.489821 -0.294899 -0.193565 -0.196185 -0.096439 0.472817 0.012489 0.011252 -0.000546 -0.086131 -0.190883 -0.017960 -0.021017 -0.014610 0.00000 -1.15275055e+00 -1.67315044e+00 -5.03347241e-01 4.13808158e+02 -1.52326139e+01 1.68712410e+02 1.69988356e+01 4.04087438e+00 1.24713867e+02 -7.0847 0.0013 0.0017 0.0024 3.3297 7.1788 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