Gaussian 09 GINC-KIMIK2068 CBGUSER 000073239 EM64L-G09RevD.01 7-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 236.2055999999999 0 1 AuxInfo=1/0/N:17,16,15,13,14,9,10,7,6,8,12,11,5,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1/rA:29SOO1N2NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s4;s6;s1s6;s7;s7;s1s4s5;s2s3s8;s9;s10;s13s14;s2;s16;s9;s10;s13;s14;s15;s16;s16;s17;s17;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5207.inp" -scrdir="/scratch/" chk=000073239.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000073239 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 4 4 5 5 5 6 6 7 7 8 9 9 10 10 13 13 14 14 15 16 16 16 17 17 17 8 11 12 16 12 6 11 11 28 29 7 8 9 10 12 13 18 14 19 15 20 15 21 22 17 23 24 25 26 27 1.7151 1.7161 1.3786 1.4316 1.2541 1.3812 1.3146 1.3594 1.0147 1.0146 1.4362 1.3792 1.3948 1.3949 1.4267 1.3948 1.0874 1.3948 1.0874 1.3949 1.0861 1.3948 1.0861 1.086 1.5139 1.0953 1.0953 1.0935 1.0949 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 12 6 11 11 28 4 4 7 6 6 9 1 1 6 7 7 13 7 7 14 1 1 4 2 2 3 9 9 15 10 10 15 13 13 14 2 2 2 17 17 23 16 16 16 25 25 26 1 2 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 16 16 16 17 17 17 17 17 17 11 16 11 28 29 29 7 8 8 9 10 10 6 12 12 13 18 18 14 19 19 4 5 5 3 8 8 15 20 20 15 21 21 14 22 22 17 23 24 23 24 24 25 26 27 26 27 27 89.1771 117.9337 108.8668 121.7919 121.7759 116.4322 120.9851 115.8972 123.1177 120.0089 119.9903 120.0008 109.6087 119.4221 130.9691 119.9971 120.9152 119.0877 119.9939 120.9137 119.0924 116.4503 119.2418 124.3079 121.8732 112.6465 125.4803 120.0087 120.0047 119.9866 120.0119 120.0057 119.9824 119.9876 120.0012 120.0112 109.0055 109.307 109.3057 109.9032 109.8968 109.4057 110.9431 110.6074 110.6096 108.8332 108.8329 106.9018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 8 8 16 16 12 12 12 11 11 6 6 28 28 29 29 4 4 8 8 4 4 7 7 6 6 10 10 6 6 9 9 1 1 6 6 7 7 18 18 7 7 19 19 9 9 20 20 10 10 21 21 2 2 2 23 23 23 24 24 24 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 8 8 11 11 12 12 16 16 16 6 6 11 11 11 11 11 11 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 6 12 4 5 3 8 17 23 24 7 8 1 5 1 4 1 4 9 10 9 10 1 12 1 12 13 18 13 18 14 19 14 19 2 3 2 3 15 20 15 20 15 21 15 21 14 22 14 22 13 22 13 22 25 26 27 25 26 27 25 26 27 0.0576 179.9409 -0.0418 179.9011 -0.002 -179.9504 179.999 -59.8564 59.8631 179.9704 0.036 0.0118 -179.9278 0.0222 179.9603 -179.9517 -0.0136 -89.9193 90.1056 90.0102 -89.9648 -0.0662 -179.9316 -179.9991 0.1355 -179.9706 -0.0133 0.0045 179.9618 179.9705 0.0144 -0.0045 -179.9606 -179.9078 0.146 -0.0533 -179.9995 -0.0073 179.9423 -179.9654 -0.0158 0.0074 -179.9425 179.9643 0.0145 0.0102 179.9438 -179.9395 -0.0059 -0.0102 -179.9438 179.9396 0.006 -179.9927 -59.1161 59.1296 60.2312 -178.8922 -60.6465 -60.222 60.6546 178.9003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 174 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 29 29 29 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= 8515 NPrTT= 43170 LenC2= 7746 LenP2D= 25416. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 9.12D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00582 0.01274 0.01584 0.01735 0.01845 0.01945 0.01974 0.01994 0.02115 0.02145 0.02157 0.02157 0.02157 0.02157 0.02158 0.02158 0.02159 0.02164 0.02229 0.02229 0.02295 0.04800 0.05494 0.05718 0.05802 0.06124 0.10845 0.12787 0.13548 0.14572 0.16000 0.16000 0.16000 0.16000 0.16001 0.16008 0.16074 0.16100 0.16506 0.21319 0.22000 0.22014 0.22191 0.23612 0.24988 0.25000 0.25001 0.25040 0.25287 0.26301 0.27064 0.30797 0.31146 0.33459 0.34207 0.34257 0.34300 0.34463 0.34625 0.35111 0.35178 0.35267 0.35276 0.35398 0.38543 0.40155 0.42207 0.42448 0.42535 0.45169 0.45214 0.46481 0.46486 0.46548 0.46953 0.48484 0.49072 0.49601 0.53786 0.57481 0.82181 RFO step: Lambda=-3.29382431D-07. 1 2 0.00046727 0.00000025 0.00000031 0.00000030 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 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 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 3.45524 3.45960 2.64045 2.82449 2.38618 2.64403 2.52432 2.58987 1.91948 1.92451 2.82485 2.64517 2.67614 2.67614 2.76522 2.66923 2.07007 2.66923 2.07007 2.67220 2.07082 2.67220 2.07082 2.07104 2.88218 2.08864 2.08865 2.08911 2.08495 2.08495 1.50582 2.01574 1.95118 2.13419 2.05598 2.09301 2.06236 2.01918 2.20164 2.09960 2.09970 2.08346 1.93256 2.02692 2.32371 2.09988 2.08653 2.09677 2.09988 2.08653 2.09677 2.01605 2.11480 2.15233 2.14913 1.96451 2.16954 2.09724 2.09043 2.09552 2.09724 2.09043 2.09551 2.08863 2.09727 2.09727 1.85758 1.89178 1.89176 1.96698 1.96697 1.88615 1.91679 1.93469 1.93470 1.89472 1.89472 1.88718 0.00038 -3.14118 -0.00028 3.14144 0.00066 3.14102 3.14150 -1.02165 1.02149 -3.14158 0.00021 0.00011 3.14156 -0.00005 -3.14150 3.14152 0.00008 -1.55297 1.55755 1.58840 -1.58426 -0.00042 3.14113 3.14139 -0.00025 3.11849 -0.02707 0.00768 -3.13788 -3.11844 0.02713 -0.00763 3.13794 -3.14109 -0.00074 0.00055 3.14089 -0.00221 3.14130 -3.13981 0.00370 0.00211 -3.14137 3.13971 -0.00378 -0.00337 -3.14055 3.13631 -0.00088 0.00341 3.14059 -3.13628 0.00090 -3.14156 -1.04793 1.04798 1.07028 -3.11928 -1.02337 -1.07024 1.02339 3.11931 -0.00008 0.00006 -0.00002 -0.00009 0.00009 0.00000 0.00013 0.00002 0.00001 0.00000 0.00009 0.00022 0.00005 0.00005 0.00010 0.00002 0.00002 0.00002 0.00002 0.00004 0.00002 0.00004 0.00002 0.00002 0.00004 0.00004 0.00004 0.00002 0.00002 0.00002 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00008 0.00007 0.00001 0.00002 -0.00003 0.00006 0.00004 -0.00011 0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00004 -0.00004 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00001 -0.00003 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00004 0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00004 -0.00004 0.00004 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 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00029 -0.00049 -0.00007 -0.00054 0.00012 -0.00002 0.00032 0.00005 0.00002 0.00000 0.00010 0.00028 0.00007 0.00007 0.00002 0.00004 0.00004 0.00004 0.00003 0.00006 0.00003 0.00006 0.00003 0.00003 0.00014 0.00009 0.00009 0.00003 0.00004 0.00004 0.00011 0.00017 -0.00013 0.00010 -0.00013 0.00004 -0.00002 -0.00007 0.00009 0.00002 0.00002 -0.00005 0.00000 0.00021 -0.00021 0.00003 -0.00004 0.00001 0.00003 -0.00004 0.00001 0.00009 0.00027 -0.00036 0.00005 0.00001 -0.00007 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 -0.00002 0.00001 0.00001 0.00011 0.00023 0.00024 -0.00012 -0.00013 -0.00029 -0.00012 0.00002 0.00002 0.00004 0.00004 0.00002 -0.00003 -0.00001 0.00001 0.00002 -0.00058 0.00063 0.00000 0.00005 -0.00004 -0.00003 -0.00004 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00005 -0.00015 -0.00004 -0.00014 0.00004 0.00002 0.00004 0.00001 -0.00006 -0.00004 0.00004 0.00005 0.00006 0.00005 -0.00004 -0.00005 -0.00061 0.00062 -0.00058 0.00065 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00003 -0.00001 -0.00005 -0.00002 0.00003 0.00001 0.00005 0.00002 -0.00001 -0.00003 0.00002 -0.00029 -0.00031 -0.00026 0.00029 0.00027 0.00031 -0.00014 0.00042 -0.00001 0.00014 0.00000 0.00000 -0.00006 -0.00001 0.00000 -0.00001 0.00008 0.00020 0.00003 0.00003 0.00018 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 0.00003 0.00002 0.00000 0.00000 -0.00010 -0.00021 0.00016 -0.00006 0.00007 -0.00001 0.00005 -0.00021 0.00016 0.00003 0.00004 -0.00008 0.00021 0.00006 -0.00027 0.00004 -0.00008 0.00003 0.00004 -0.00008 0.00003 -0.00006 -0.00020 0.00026 -0.00003 0.00013 -0.00009 0.00002 -0.00004 0.00002 0.00002 -0.00004 0.00002 -0.00004 0.00002 0.00002 -0.00010 -0.00010 -0.00010 0.00016 0.00016 -0.00003 -0.00012 -0.00001 -0.00001 0.00003 0.00003 0.00009 -0.00047 -0.00024 0.00041 0.00017 0.00002 0.00007 -0.00003 0.00005 -0.00011 0.00009 -0.00018 -0.00022 0.00002 0.00004 -0.00021 0.00005 -0.00020 0.00061 0.00039 0.00091 0.00068 0.00048 0.00020 0.00019 -0.00009 -0.00005 -0.00009 0.00017 0.00012 0.00007 0.00011 -0.00015 -0.00011 -0.00025 -0.00019 0.00005 0.00010 -0.00012 -0.00004 -0.00007 0.00000 0.00008 0.00002 0.00004 -0.00003 0.00005 -0.00004 -0.00003 -0.00012 -0.00003 0.00006 0.00004 0.00012 0.00000 -0.00005 0.00004 0.00009 0.00004 0.00014 -0.00010 -0.00015 -0.00005 -0.00043 -0.00007 -0.00008 -0.00040 0.00013 -0.00001 0.00026 0.00004 0.00003 -0.00001 0.00018 0.00047 0.00010 0.00010 0.00020 0.00003 0.00005 0.00003 0.00005 0.00007 0.00004 0.00007 0.00004 0.00004 0.00015 0.00012 0.00012 0.00005 0.00004 0.00004 0.00001 -0.00004 0.00002 0.00003 -0.00006 0.00003 0.00003 -0.00028 0.00024 0.00005 0.00007 -0.00013 0.00021 0.00027 -0.00048 0.00007 -0.00011 0.00005 0.00007 -0.00011 0.00005 0.00003 0.00007 -0.00010 0.00002 0.00014 -0.00016 0.00003 -0.00006 0.00004 0.00003 -0.00006 0.00004 -0.00007 0.00003 0.00003 0.00002 0.00012 0.00014 0.00004 0.00003 -0.00032 -0.00024 0.00001 0.00001 0.00006 0.00006 0.00011 -0.00050 -0.00025 0.00041 0.00020 -0.00056 0.00070 -0.00003 0.00009 -0.00015 0.00006 -0.00022 -0.00021 0.00001 0.00003 -0.00021 0.00004 -0.00020 0.00056 0.00024 0.00087 0.00054 0.00053 0.00022 0.00023 -0.00008 -0.00010 -0.00014 0.00021 0.00018 0.00012 0.00016 -0.00019 -0.00016 -0.00086 0.00043 -0.00053 0.00075 -0.00012 -0.00004 -0.00009 0.00000 0.00009 0.00001 0.00005 -0.00003 0.00001 -0.00005 -0.00007 -0.00014 0.00000 0.00007 0.00008 0.00015 -0.00001 -0.00008 0.00006 -0.00019 -0.00026 -0.00012 0.00019 0.00011 0.00026 3.45481 3.45952 2.64037 2.82409 2.38631 2.64402 2.52458 2.58991 1.91950 1.92450 2.82503 2.64564 2.67624 2.67623 2.76542 2.66926 2.07012 2.66926 2.07012 2.67227 2.07086 2.67227 2.07086 2.07108 2.88233 2.08877 2.08877 2.08916 2.08499 2.08499 1.50583 2.01570 1.95120 2.13423 2.05591 2.09305 2.06240 2.01890 2.20189 2.09966 2.09977 2.08334 1.93277 2.02718 2.32323 2.09995 2.08641 2.09682 2.09995 2.08641 2.09682 2.01607 2.11487 2.15224 2.14915 1.96465 2.16938 2.09727 2.09036 2.09555 2.09727 2.09036 2.09555 2.08857 2.09731 2.09730 1.85759 1.89190 1.89190 1.96702 1.96700 1.88583 1.91655 1.93469 1.93471 1.89478 1.89478 1.88728 -0.00013 -3.14143 0.00013 -3.14154 0.00010 -3.14146 3.14147 -1.02156 1.02134 -3.14153 -0.00001 -0.00010 3.14158 -0.00003 3.14148 3.14156 -0.00012 -1.55241 1.55779 1.58927 -1.58372 0.00010 3.14135 -3.14157 -0.00032 3.11838 -0.02721 0.00789 -3.13771 -3.11832 0.02729 -0.00782 3.13778 3.14124 -0.00032 0.00001 -3.14154 -0.00233 3.14127 -3.13990 0.00370 0.00220 -3.14136 3.13976 -0.00380 -0.00335 -3.14060 3.13623 -0.00102 0.00342 3.14066 -3.13620 0.00104 -3.14157 -1.04801 1.04805 1.07008 -3.11954 -1.02349 -1.07005 1.02351 3.11956 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000219 0.000036 0.002180 0.000467 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.477262e-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 1 1 2 2 3 4 4 5 5 5 6 6 7 7 8 9 9 10 10 13 13 14 14 15 16 16 16 17 17 17 8 11 12 16 12 6 11 11 28 29 7 8 9 10 12 13 18 14 19 15 20 15 21 22 17 23 24 25 26 27 1.8284 1.8307 1.3973 1.4947 1.2627 1.3992 1.3358 1.3705 1.0157 1.0184 1.4948 1.3998 1.4162 1.4161 1.4633 1.4125 1.0954 1.4125 1.0954 1.4141 1.0958 1.4141 1.0958 1.0959 1.5252 1.1053 1.1053 1.1055 1.1033 1.1033 -DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 12 6 11 11 28 4 4 7 6 6 9 1 1 6 7 7 13 7 7 14 1 1 4 2 2 3 9 9 15 10 10 15 13 13 14 2 2 2 17 17 23 16 16 16 25 25 26 1 2 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 16 16 16 17 17 17 17 17 17 11 16 11 28 29 29 7 8 8 9 10 10 6 12 12 13 18 18 14 19 19 4 5 5 3 8 8 15 20 20 15 21 21 14 22 22 17 23 24 23 24 24 25 26 27 26 27 27 86.2771 115.4934 111.7944 122.2803 117.7988 119.9209 118.1648 115.6903 126.145 120.2985 120.3042 119.3736 110.7273 116.1338 133.1389 120.3143 119.5492 120.136 120.3142 119.5492 120.1362 115.511 121.1694 123.3196 123.1362 112.5581 124.3056 120.163 119.7727 120.0642 120.1632 119.7727 120.064 119.6699 120.1648 120.1648 106.4313 108.3909 108.3899 112.6997 112.6992 108.0684 109.824 110.8494 110.8502 108.5593 108.5594 108.1273 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 8 8 16 16 12 12 12 11 11 6 6 28 28 29 29 4 4 8 8 4 4 7 7 6 6 10 10 6 6 9 9 1 1 6 6 7 7 18 18 7 7 19 19 9 9 20 20 10 10 21 21 2 2 2 23 23 23 24 24 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 8 8 11 11 12 12 16 16 16 6 6 11 11 11 11 11 11 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 6 12 4 5 3 8 17 23 24 7 8 1 5 1 4 1 4 9 10 9 10 1 12 1 12 13 18 13 18 14 19 14 19 2 3 2 3 15 20 15 20 15 21 15 21 14 22 14 22 13 22 13 22 25 26 27 25 26 27 25 26 0.0216 -179.9765 -0.0162 -180.0085 0.038 -180.0326 179.9947 -58.5363 58.5268 -179.9993 0.0121 0.0061 179.9983 -0.0029 180.0054 179.9961 0.0044 -88.9785 89.2412 91.0087 -90.7716 -0.0243 179.9734 -180.0117 -0.0141 178.6761 -1.5512 0.4399 -179.7874 -178.6734 1.5545 -0.4372 179.7906 180.0289 -0.0426 0.0313 -180.0402 -0.1265 179.9833 -179.8978 0.212 0.1211 -179.9872 179.8919 -0.2165 -0.1928 -179.9401 179.6971 -0.0503 0.1955 179.9428 -179.6958 0.0515 -179.9982 -60.0419 60.045 61.3223 -178.7215 -58.6346 -61.3201 58.6361 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.2055999999999 AuxInfo=1/0/N:17,16,15,13,14,9,10,7,6,8,12,11,5,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1/rA:29SOO1N2NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s4;s6;s1s6;s7;s7;s1s4s5;s2s3s8;s9;s10;s13s14;s2;s16;s9;s10;s13;s14;s15;s16;s16;s17;s17;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.936024 0.000000 3.034172 2.302024 0.000000 2.585136 4.236896 4.711404 0.000000 2.659355 6.038326 5.658651 2.364399 0.000000 2.536024 2.871171 3.689383 1.381248 3.506027 0.000000 3.930461 2.722955 4.354621 2.452136 4.787270 1.436182 0.000000 1.715058 2.334724 2.384392 2.339715 3.736909 1.379242 2.475770 0.000000 4.772441 3.157644 4.951406 3.309142 5.569115 2.451934 1.394840 3.336267 0.000000 4.772036 3.153531 4.949461 3.310346 5.571124 2.451765 1.394910 3.335731 2.416005 0.000000 1.716135 4.685882 4.496768 1.314568 1.359364 2.193227 3.550654 2.408734 4.397410 4.398318 0.000000 2.716803 1.378645 1.254091 3.727726 5.096678 2.553085 3.101896 1.426726 3.752861 3.750431 3.804199 0.000000 6.117748 3.880239 5.966848 4.564312 6.872496 3.729523 2.415885 4.596605 1.394824 2.789664 5.727552 4.794696 0.000000 6.117424 3.876881 5.965227 4.565175 6.874118 3.729400 2.415907 4.596207 2.789631 1.394824 5.728242 4.792785 2.415805 0.000000 6.689730 4.193773 6.414014 5.077355 7.439916 4.225992 2.789810 5.111547 2.416067 2.416046 6.288438 5.237806 1.394888 1.394818 0.000000 5.123942 1.431615 2.718849 5.667307 7.398890 4.302719 4.024572 3.662959 4.246807 4.242619 6.059595 2.408180 4.655642 4.651813 4.845499 0.000000 6.332862 2.398525 4.207173 6.369460 8.365815 4.995092 4.276627 4.718972 4.245145 4.240109 7.006495 3.691388 4.176229 4.171099 4.138926 1.513873 0.000000 4.630362 3.502255 4.953126 3.379252 5.392486 2.689817 2.164863 3.399596 1.087427 3.407561 4.295011 3.863768 2.145409 3.876957 3.395278 4.569509 4.740090 0.000000 4.629553 3.495596 4.949601 3.381315 5.396142 2.689497 2.164928 3.398601 3.407560 1.087448 4.296618 3.859500 3.877012 2.145477 3.395292 4.562531 4.732028 4.316609 0.000000 6.880516 4.609902 6.643127 5.374918 7.599344 4.603733 3.400139 5.406554 2.154109 3.875736 6.500558 5.537938 1.086073 3.399964 2.153974 5.225723 4.629647 2.466607 4.963076 0.000000 6.880077 4.604931 6.640600 5.376292 7.602023 4.603628 3.400235 5.406023 3.875758 2.154165 6.501710 5.535060 3.399997 1.086128 2.153911 5.219699 4.621442 4.963075 2.466739 4.296809 0.000000 7.769630 5.074605 7.346731 6.138844 8.496511 5.311976 3.875794 6.174096 3.400167 3.400208 7.364857 6.210690 2.154055 2.154099 1.085984 5.523996 4.569559 4.289476 4.289583 2.480716 2.480768 0.000000 5.301092 2.070259 2.692549 6.100259 7.676591 4.781885 4.644047 4.003050 5.104780 4.658649 6.372936 2.690546 5.539397 5.131220 5.551785 1.095262 2.149498 5.498048 4.737714 6.195411 5.535056 6.214930 0.000000 5.301509 2.070306 2.692612 6.099976 7.676404 4.781444 4.642918 4.002584 4.661136 5.099958 6.372968 2.690611 5.132960 5.534456 5.549897 1.095346 2.149481 4.743402 5.491137 5.538987 6.188588 6.212885 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2.644044 1.014601 3.968614 5.077378 4.475420 5.795048 5.797917 2.080833 5.882524 7.015788 7.018152 7.553732 8.096974 8.947708 5.644671 5.649890 7.714454 7.718345 8.570265 8.422582 8.422112 9.996683 8.839873 8.840539 1.724981 0.000000 0.6282905 0.3527984 0.2461596 -10.02253 -10.00486 -9.94881 -9.94238 -9.93325 -9.90791 -9.89852 -9.89820 -9.89808 -9.89781 -9.89776 -9.88042 -7.73274 -5.75436 -5.74924 -5.74336 -1.01054 -0.93700 -0.92443 -0.85762 -0.78581 -0.77276 -0.72538 -0.69946 -0.67656 -0.66257 -0.61334 -0.57598 -0.55831 -0.54707 -0.53073 -0.51457 -0.49177 -0.48844 -0.46100 -0.43745 -0.42569 -0.41797 -0.40834 -0.39503 -0.39346 -0.38236 -0.37286 -0.36949 -0.35032 -0.34791 -0.34072 -0.32509 -0.31462 -0.30453 -0.30133 -0.28595 -0.28477 -0.25867 -0.24481 -0.24195 -0.22291 -0.22085 -0.21238 -0.19706 -0.07602 -0.03535 -0.03090 -0.00306 0.00136 0.04422 0.05425 0.07337 0.09389 0.10038 0.10597 0.10856 0.11313 0.13336 0.13675 0.14280 0.14444 0.16016 0.16902 0.17200 0.17655 0.18784 0.19901 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0.000000 4.133620 2.934928 4.542009 2.483278 4.855098 1.494848 0.000000 1.828433 2.379558 2.412147 2.369607 3.853092 1.399766 2.581139 0.000000 4.995526 3.422774 5.194989 3.346350 5.631306 2.525086 1.416151 3.468742 0.000000 4.994801 3.418482 5.191441 3.348493 5.633507 2.525157 1.416150 3.467174 2.445067 0.000000 1.830740 4.834849 4.578793 1.335812 1.370502 2.264927 3.648002 2.502013 4.499197 4.500635 0.000000 2.800245 1.397268 1.262714 3.803117 5.244054 2.627101 3.284986 1.463293 3.979131 3.976088 3.924916 0.000000 6.366983 4.220631 6.285206 4.607643 6.922032 3.822641 2.453552 4.760705 1.412497 2.823779 5.833786 5.077220 0.000000 6.366416 4.217186 6.282303 4.609181 6.923802 3.822684 2.453547 4.759573 2.823774 1.412494 5.834881 5.074860 2.445157 0.000000 6.955964 4.568259 6.766197 5.128672 7.490037 4.332440 2.837806 5.293082 2.449885 2.449887 6.402749 5.547268 1.414069 1.414070 0.000000 5.245759 1.494657 2.746360 5.834285 7.603092 4.462523 4.319773 3.750008 4.617551 4.612489 6.247574 2.446245 5.148362 5.143867 5.393165 0.000000 6.467361 2.418643 4.237277 6.538482 8.565363 5.141241 4.541390 4.788431 4.594835 4.589505 7.194993 3.716036 4.690184 4.685014 4.734397 1.525183 0.000000 4.814914 3.693886 5.140157 3.402884 5.448541 2.731669 2.176139 3.491336 1.095436 3.436717 4.377393 4.032776 2.179171 3.919209 3.442909 4.859392 5.007897 0.000000 4.813572 3.686783 5.133755 3.406643 5.452600 2.731785 2.176136 3.488552 3.436715 1.095435 4.380030 4.027410 3.919212 2.179170 3.442909 4.850802 4.999166 4.339774 0.000000 7.130443 4.948626 6.975520 5.419954 7.643725 4.698967 3.444061 5.573761 2.175592 3.919599 6.605119 5.825020 1.095830 3.439662 2.180143 5.731077 5.165573 2.506618 5.015028 0.000000 7.129549 4.943417 6.970881 5.422278 7.646572 4.699033 3.444058 5.572049 3.919595 2.175591 6.606838 5.821376 3.439662 1.095832 2.180142 5.723913 5.157244 5.015026 2.506618 4.347546 0.000000 8.048845 5.469256 7.733411 6.196066 8.542509 5.428363 3.933751 6.369832 3.443331 3.443331 7.483260 6.542146 2.181318 2.181317 1.095945 6.117462 5.236089 4.348995 4.348994 2.513749 2.513745 0.000000 5.365503 2.120851 2.684202 6.229120 7.838136 4.910893 4.920181 4.057704 5.451601 5.029278 6.516290 2.699382 6.016718 5.636927 6.102641 1.105263 2.202007 5.762259 5.034560 6.689322 6.072708 6.825436 0.000000 5.365962 2.120838 2.684527 6.229433 7.838485 4.911214 4.920426 4.057982 5.034633 5.447042 6.516639 2.699297 5.641595 6.012571 6.102724 1.105263 2.202001 5.043967 5.754438 6.080285 6.682607 6.825471 1.789129 0.000000 7.373561 3.393309 4.878717 7.616719 9.590189 6.217678 5.646470 5.770774 5.652811 5.647370 8.220560 4.578868 5.655435 5.650050 5.653282 2.166094 1.105511 6.021511 6.012393 6.029244 6.020280 6.024942 2.552777 2.552756 0.000000 6.614332 2.668465 4.659687 6.419156 8.529963 5.055339 4.301243 4.884785 4.023300 4.528994 7.174714 3.992070 3.983165 4.493445 4.226617 2.177449 1.103306 4.350716 5.157957 4.287343 5.106096 4.682871 3.114648 2.550394 1.793287 0.000000 6.613992 2.668503 4.659522 6.418888 8.529679 5.055063 4.300997 4.884588 4.533599 4.017655 7.174433 3.992155 4.498110 3.977599 4.226517 2.177459 1.103306 5.165287 4.341533 5.113489 4.278298 4.682833 2.550404 3.114651 1.793287 1.786626 0.000000 2.946751 6.752820 5.983417 3.302397 1.015743 4.360776 5.729095 4.373338 6.512094 6.513870 2.096884 5.652550 7.839810 7.841267 8.431033 8.078870 9.158390 6.266765 6.270058 8.548379 8.550753 9.495759 8.238232 8.238611 10.141906 9.178316 9.178011 0.000000 3.726729 6.785084 6.622197 2.588204 1.018406 3.950700 5.023652 4.521930 5.725243 5.728342 2.053601 5.966138 6.915710 6.918247 7.445915 8.236057 9.074266 5.585600 5.591267 7.608145 7.612241 8.450918 8.526047 8.526366 10.133345 8.971063 8.970797 1.760923 0.000000 0.5423727 0.3452038 0.2289023 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= 196 196 196 196 196 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8515 NPrTT= 43170 LenC2= 7682 LenP2D= 24960. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.09D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 195 195 195 195 195 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1121.09889394784 -1121.04855733659 0.050336611242 -1121.35059885063 -0.302041514036 -1121.26752005480 0.083078795830 -1121.43632423905 -0.168804184249 -1121.45737109951 -0.021046860466 -1121.46068206719 -0.003310967677 -1121.46104915922 -0.000367092024 -1121.46107233987 -0.000023180656 -1121.46107385651 -0.000001516643 -1121.46112585540 -0.000051998889 -1121.46112623328 -0.000000377880 -1121.46112613739 0.000000095896 -1121.46112633434 -0.000000196956 -1121.46112636114 -0.000000026798 -1121.46112636205 -0.000000000910 -1121.46112636217 -0.000000000124 -1121.46112636218 -0.000000000010 -1121.46112636216 0.000000000022 -1121.46112636 19 1.118302475449e+03 -5.253317774712e+03 1.704101352409e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 402653184 MDV= 192312985 LenX= 192312985 LenY= 192271740 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.36143879e-01 -7.72168907e-01 -2.25021121e-05 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 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.047039781 0.060700369 -0.000043554 0.001738533 -0.025589235 0.000049090 0.008555068 0.013323392 0.000028967 -0.016149915 -0.019018305 0.000023259 0.019603868 -0.007535889 0.000021667 0.004734460 -0.002451155 -0.000114449 -0.011549052 -0.010183359 0.000108177 -0.021952444 -0.005854347 0.000158299 -0.001125998 -0.002416999 -0.011456502 -0.001160198 -0.002391053 0.011409748 0.026342218 -0.027370744 -0.000038400 -0.010226663 0.013650252 -0.000138641 -0.004203073 -0.001507803 -0.009216856 -0.004202688 -0.001479483 0.009316466 -0.012615688 -0.004029315 -0.000071831 -0.015580155 0.019021686 -0.000060271 -0.000090901 -0.009664525 0.000011738 0.004619612 0.001777977 -0.003441535 0.004599666 0.001787888 0.003428703 -0.002992754 -0.001291014 -0.005912898 -0.002981305 -0.001262425 0.005884950 -0.006578536 -0.002472777 0.000006712 0.003591498 0.007061965 0.003691813 0.003586747 0.007024831 -0.003669435 -0.003594064 0.006017819 -0.000006145 -0.001805311 -0.002765374 -0.005425440 -0.001801361 -0.002752163 0.005436881 0.000656990 0.002908194 0.000003137 -0.006458336 -0.003238407 0.000016351 0.060700369 0.011890912 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1121.48428689206 -1121.48430874633 -0.000021854275 -1121.48430844192 0.000000304416 -1121.48430885322 -0.000000411298 -1121.48430888000 -0.000000026779 -1121.48430888820 -0.000000008207 -1121.48430888903 -0.000000000829 -1121.48430888911 -0.000000000076 -1121.48430888911 -0.000000000005 -1121.48430889 9 1.116949029816e+03 -5.172277486271e+03 1.664535435016e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 402653184 MDV= 192312985 LenX= 192312985 LenY= 192271740 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= 20503 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 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 -88.125892 -18.794173 -18.746971 -14.046149 -14.004384 -10.024966 -10.012976 -9.958830 -9.948955 -9.944215 -9.918687 -9.905348 -9.904862 -9.904777 -9.904506 -9.904489 -9.887797 -7.726968 -5.749055 -5.744861 -5.737673 -0.994877 -0.917043 -0.914028 -0.849177 -0.775825 -0.742865 -0.709928 -0.693442 -0.672501 -0.655119 -0.605743 -0.562675 -0.555401 -0.544057 -0.527789 -0.513490 -0.487423 -0.479835 -0.457151 -0.427444 -0.417939 -0.407774 -0.396374 -0.392355 -0.384528 -0.380193 -0.371207 -0.364934 -0.348036 -0.347002 -0.336693 -0.321093 -0.314186 -0.303821 -0.302641 -0.292224 -0.283564 -0.251278 -0.244217 -0.241718 -0.222900 -0.221441 -0.213024 -0.196546 -0.081583 -0.043416 -0.035284 -0.022294 -0.011292 0.021138 0.046465 0.054771 0.078835 0.091043 0.098590 0.104763 0.108421 0.114439 0.132225 0.139531 0.142529 0.157956 0.159704 0.166408 0.167869 0.183192 0.193486 0.196908 0.197962 0.204876 0.215645 0.224632 0.231899 0.245988 0.247042 0.262188 0.267564 0.275101 0.275438 0.281487 0.285842 0.305805 0.319258 0.322126 0.339976 0.347089 0.348126 0.357779 0.362028 0.366643 0.368846 0.370937 0.379715 0.397431 0.398394 0.402690 0.406202 0.434399 0.434889 0.436326 0.442434 0.450235 0.462072 0.470886 0.477788 0.482948 0.494718 0.499751 0.500725 0.520233 0.528899 0.547173 0.552603 0.592848 0.607891 0.623109 0.626507 0.634972 0.636109 0.657015 0.673511 0.674096 0.739781 0.742868 0.745857 0.759372 0.779959 0.799555 0.809760 0.858982 0.862416 0.879381 0.894165 0.907288 0.920198 0.932555 0.946034 0.957569 0.979870 0.991553 1.027142 1.031386 1.078702 1.082532 1.086026 1.092931 1.107551 1.122122 1.153114 1.168070 1.205648 1.255379 1.264007 1.288470 1.319575 1.338022 1.458881 1.500527 1.687863 1.776965 5.082991 5.115008 5.207189 7.440673 22.284599 22.420457 22.464058 22.498333 22.556275 22.571032 22.612825 22.625113 22.667997 22.673730 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1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74109 1.22727 0.97882 1.00639 1.09852 0.84407 1.79303 1.79345 1.80794 0.21132 0.21094 0.20931 0.63436 0.64374 0.82123 0.39621 0.41077 0.87130 1.13242 0.85924 0.95219 0.90420 0.99670 1.14994 1.26342 0.17438 0.36679 0.46858 1.13254 0.85916 0.97429 0.86378 1.26406 1.07613 1.03290 0.43059 0.24175 0.39367 1.15974 0.83036 0.88475 0.72477 0.89655 1.11577 0.92304 -0.09019 0.28950 0.30603 1.15903 0.83140 0.81927 0.71703 0.96166 0.99005 1.20734 0.16347 0.18741 0.52198 1.17441 0.81383 0.76719 0.39825 0.90078 0.88001 0.78168 -0.20633 0.02769 0.23315 1.17434 0.81386 0.75780 0.43103 0.87370 0.80170 0.92674 -0.10913 0.14462 -0.21737 1.17434 0.81390 0.73223 0.70727 0.78725 0.91671 0.89883 0.05067 0.08280 0.32445 1.17440 0.81400 0.75455 0.55521 0.89186 0.78628 0.92865 0.10507 0.20745 0.16722 1.17440 0.81400 0.75456 0.55521 0.89177 0.78635 0.92866 0.10480 0.20770 0.16725 1.17451 0.81414 0.77663 0.43217 0.87714 0.85076 0.79931 0.03637 0.19693 0.23121 1.17456 0.81375 0.79735 0.23410 0.81104 0.89778 0.75611 0.00627 0.08004 0.16039 1.17442 0.81416 0.75565 0.51594 0.88878 0.78430 0.93126 0.05810 0.20621 0.09222 1.17442 0.81416 0.75565 0.51596 0.88880 0.78428 0.93126 0.05839 0.20590 0.09225 1.17443 0.81417 0.75536 0.53423 0.90556 0.78540 0.90996 0.16242 0.23039 -0.02877 1.17445 0.81421 0.75100 0.59793 0.81625 0.77889 0.97728 0.03176 0.08106 0.19573 1.17422 0.81436 0.72606 0.68515 0.86370 0.91939 0.93735 0.12450 0.18659 0.23713 0.51534 0.24638 0.51534 0.24640 0.51618 0.25805 0.51618 0.25804 0.51611 0.25666 0.51313 0.25987 0.51314 0.25987 0.50761 0.28668 0.50831 0.26022 0.50831 0.26024 0.48970 0.17657 0.48443 0.17313 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 S O O N N C C C C C C C C C C C C H H H H H H H H H H H H 0.300228 -0.267875 -0.268858 -0.040306 -0.558652 0.229337 0.402708 -0.488440 -0.384691 -0.384710 -0.189162 0.268613 -0.221055 -0.221074 -0.243161 -0.218570 -0.668460 0.238285 0.238257 0.225776 0.225781 0.227234 0.226998 0.226995 0.205710 0.231473 0.231450 0.333733 0.342437 0.00000 3.35062636e-01 -8.40754231e-01 -6.37923595e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8516 -2.1370 -0.0002 2.3004 -72.3967 -114.0738 -101.7062 -12.6755 -0.0080 0.0197 23.6622 -18.0149 -5.6473 -12.6755 -0.0080 0.0197 88.4666 -46.5490 0.0172 -46.5094 -60.5853 0.0391 -32.5368 -14.8560 -0.0636 -0.0144 -2672.8902 -2413.3173 -348.4633 -237.6458 0.0471 -221.0339 0.0089 0.0906 -0.0583 -835.9425 -685.8307 -426.8827 -0.0393 0.1891 9.0104 0 -1121.4843089 7.178E-9 6.533E-5 17.5922522,-13.393648,-4.1986042,-9.4239242,-0.0059824,0.0146464 C01 [X(C12H12N2O2S1)] 0.3350626 -0.8407542 -0.0000638 @ -0.000087184 0.000054347 -0.000019494 -0.000042813 0.000066045 -0.000043969 0.000057060 0.000074003 -0.000060022 -0.000097388 -0.000037544 -0.000002912 0.000023671 -0.000027174 -0.000000356 -0.000110363 -0.000168586 -0.000033503 0.000008643 0.000017347 0.000004191 0.000376059 0.000157218 -0.000008443 -0.000042671 -0.000041575 -0.000023882 -0.000051802 -0.000027938 0.000023340 0.000101771 0.000005114 0.000013854 -0.000198965 -0.000048001 0.000157951 0.000000850 0.000010987 -0.000005824 0.000004379 0.000011574 0.000006998 -0.000033645 -0.000021060 -0.000001737 0.000067135 -0.000112746 -0.000005154 -0.000035802 -0.000057625 -0.000001915 0.000018817 0.000007997 -0.000008835 0.000017867 0.000009439 0.000008342 -0.000003513 -0.000000095 -0.000018425 -0.000003259 -0.000001021 0.000018354 -0.000019847 0.000001860 -0.000000228 0.000024382 0.000046060 0.000015078 0.000020723 0.000048491 -0.000014003 0.000009769 0.000033022 0.000000326 0.000002615 0.000000367 -0.000017788 0.000002633 0.000000217 0.000017907 0.000005617 0.000001924 -0.000002933 -0.000014737 -0.000002646 0.000003079 236.2055999999999 AuxInfo=1/0/N:17,16,15,13,14,9,10,7,6,8,12,11,5,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1/rA:29SOO1N2NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s4;s6;s1s6;s7;s7;s1s4s5;s2s3s8;s9;s10;s13s14;s2;s16;s9;s10;s13;s14;s15;s16;s16;s17;s17;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000073239 EM64L-G09RevD.01 7-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H12N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.2055999999999 0 1 AuxInfo=1/0/N:17,16,15,13,14,9,10,7,6,8,12,11,5,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1/rA:29SOO1N2NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s4;s6;s1s6;s7;s7;s1s4s5;s2s3s8;s9;s10;s13s14;s2;s16;s9;s10;s13;s14;s15;s16;s16;s17;s17;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1979.inp" -scrdir="/scratch/" chk=000073239-Freq.chk nprocshared=8 mem=31GB #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 000073239 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000351 0.000065 0.007336 0.002318 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.564334e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1269.3087475257 202 468 202 65 65 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 29 29 29 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 0 236.2055999999999 AuxInfo=1/0/N:17,16,15,13,14,9,10,7,6,8,12,11,5,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1/rA:29SOO1N2NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s4;s6;s1s6;s7;s7;s1s4s5;s2s3s8;s9;s10;s13s14;s2;s16;s9;s10;s13;s14;s15;s16;s16;s17;s17;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.057352 0.000000 3.039825 2.340021 0.000000 2.691189 4.346094 4.760110 0.000000 2.797694 6.202384 5.777725 2.382005 0.000000 2.667235 2.968641 3.751261 1.399161 3.574525 0.000000 4.133620 2.934928 4.542008 2.483278 4.855099 1.494848 0.000000 1.828432 2.379558 2.412146 2.369606 3.853093 1.399766 2.581139 0.000000 4.995525 3.422775 5.194988 3.346349 5.631306 2.525086 1.416152 3.468742 0.000000 4.994801 3.418483 5.191441 3.348494 5.633508 2.525157 1.416150 3.467174 2.445067 0.000000 1.830740 4.834849 4.578793 1.335812 1.370503 2.264926 3.648002 2.502013 4.499197 4.500635 0.000000 2.800244 1.397267 1.262714 3.803117 5.244055 2.627101 3.284985 1.463293 3.979131 3.976088 3.924916 0.000000 6.366982 4.220631 6.285206 4.607642 6.922032 3.822641 2.453551 4.760705 1.412497 2.823779 5.833785 5.077219 0.000000 6.366416 4.217187 6.282303 4.609181 6.923803 3.822685 2.453547 4.759573 2.823775 1.412494 5.834881 5.074860 2.445156 0.000000 6.955963 4.568259 6.766196 5.128671 7.490037 4.332440 2.837805 5.293082 2.449885 2.449886 6.402748 5.547267 1.414069 1.414070 0.000000 5.245758 1.494657 2.746360 5.834284 7.603093 4.462523 4.319773 3.750008 4.617552 4.612489 6.247574 2.446245 5.148362 5.143867 5.393165 0.000000 6.467361 2.418644 4.237277 6.538482 8.565364 5.141241 4.541390 4.788431 4.594836 4.589505 7.194993 3.716037 4.690184 4.685014 4.734397 1.525183 0.000000 4.814913 3.693886 5.140156 3.402883 5.448541 2.731668 2.176139 3.491335 1.095436 3.436717 4.377393 4.032775 2.179171 3.919209 3.442908 4.859392 5.007897 0.000000 4.813572 3.686783 5.133755 3.406644 5.452601 2.731785 2.176135 3.488553 3.436715 1.095434 4.380030 4.027410 3.919211 2.179169 3.442909 4.850802 4.999166 4.339774 0.000000 7.130443 4.948626 6.975520 5.419954 7.643726 4.698967 3.444061 5.573761 2.175592 3.919598 6.605118 5.825020 1.095830 3.439662 2.180142 5.731076 5.165573 2.506618 5.015027 0.000000 7.129549 4.943417 6.970881 5.422278 7.646573 4.699033 3.444057 5.572049 3.919595 2.175590 6.606838 5.821375 3.439662 1.095831 2.180142 5.723913 5.157244 5.015026 2.506617 4.347545 0.000000 8.048845 5.469256 7.733410 6.196066 8.542510 5.428363 3.933751 6.369832 3.443332 3.443331 7.483259 6.542145 2.181318 2.181317 1.095946 6.117462 5.236089 4.348995 4.348993 2.513749 2.513745 0.000000 5.365503 2.120850 2.684202 6.229120 7.838137 4.910894 4.920181 4.057704 5.451602 5.029279 6.516290 2.699382 6.016718 5.636927 6.102641 1.105263 2.202007 5.762259 5.034561 6.689321 6.072708 6.825436 0.000000 5.365961 2.120837 2.684527 6.229432 7.838486 4.911213 4.920425 4.057982 5.034632 5.447041 6.516639 2.699297 5.641594 6.012571 6.102723 1.105263 2.202001 5.043966 5.754438 6.080284 6.682606 6.825471 1.789129 0.000000 7.373561 3.393310 4.878717 7.616719 9.590190 6.217679 5.646470 5.770775 5.652812 5.647371 8.220561 4.578868 5.655435 5.650050 5.653282 2.166095 1.105511 6.021511 6.012393 6.029243 6.020280 6.024942 2.552777 2.552756 0.000000 6.614332 2.668465 4.659686 6.419155 8.529964 5.055338 4.301243 4.884785 4.023300 4.528994 7.174714 3.992070 3.983165 4.493445 4.226616 2.177449 1.103307 4.350716 5.157956 4.287343 5.106096 4.682871 3.114648 2.550394 1.793287 0.000000 6.613992 2.668503 4.659521 6.418888 8.529679 5.055063 4.300996 4.884587 4.533599 4.017654 7.174433 3.992155 4.498110 3.977599 4.226517 2.177458 1.103306 5.165286 4.341532 5.113489 4.278298 4.682833 2.550403 3.114650 1.793288 1.786627 0.000000 2.946751 6.752820 5.983417 3.302397 1.015743 4.360776 5.729095 4.373338 6.512094 6.513870 2.096884 5.652550 7.839809 7.841267 8.431032 8.078870 9.158390 6.266765 6.270058 8.548379 8.550753 9.495759 8.238232 8.238611 10.141906 9.178316 9.178011 0.000000 3.726729 6.785084 6.622197 2.588204 1.018406 3.950700 5.023652 4.521930 5.725243 5.728343 2.053601 5.966138 6.915710 6.918247 7.445915 8.236057 9.074266 5.585600 5.591267 7.608145 7.612240 8.450918 8.526048 8.526365 10.133345 8.971062 8.970796 1.760923 0.000000 C12H12N2O2S 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 0 236.2055999999999 AuxInfo=1/0/N:17,16,15,13,14,9,10,7,6,8,12,11,5,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1/rA:29SOO1N2NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s4;s6;s1s6;s7;s7;s1s4s5;s2s3s8;s9;s10;s13s14;s2;s16;s9;s10;s13;s14;s15;s16;s16;s17;s17;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5423727 0.3452038 0.2289023 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= 8515 NPrTT= 43170 LenC2= 7682 LenP2D= 24960. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.09D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 195 196 196 196 196 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1121.14104796267 -1121.00208650346 0.138961459210 -1121.35813792429 -0.356051420827 -1121.28227946414 0.075858460152 -1121.44123758454 -0.158958120400 -1121.47976134347 -0.038523758927 -1121.48340154680 -0.003640203331 -1121.48404150296 -0.000639956167 -1121.48409961082 -0.000058107855 -1121.48410449714 -0.000004886318 -1121.48432656720 -0.000222070063 -1121.48432570506 0.000000862145 -1121.48432709675 -0.000001391699 -1121.48432718942 -0.000000092662 -1121.48432726658 -0.000000077168 -1121.48432727041 -0.000000003827 -1121.48432727135 -0.000000000940 -1121.48432727138 -0.000000000029 -1121.48432727139 -0.000000000011 -1121.48432727 19 1.116948879052e+03 -5.172277086155e+03 1.664535132306e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523548. IVT= 144180 IEndB= 144180 NGot= 4160749568 MDV= 3950408633 LenX= 3950408633 LenY= 3950367388 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= 20503 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 4160749072 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388080. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.89D-15 1.11D-09 XBig12= 4.62D+02 1.61D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.89D-15 1.11D-09 XBig12= 2.92D+02 3.19D+00. 87 vectors produced by pass 2 Test12= 9.89D-15 1.11D-09 XBig12= 1.50D+00 1.53D-01. 87 vectors produced by pass 3 Test12= 9.89D-15 1.11D-09 XBig12= 1.29D-03 3.39D-03. 71 vectors produced by pass 4 Test12= 9.89D-15 1.11D-09 XBig12= 3.56D-07 5.75D-05. 16 vectors produced by pass 5 Test12= 9.89D-15 1.11D-09 XBig12= 3.49D-11 7.31D-07. 2 vectors produced by pass 6 Test12= 9.89D-15 1.11D-09 XBig12= 4.36D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 437 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.737 1.059 168.990 -0.021 0.066 113.621 395.349 14.948 369.753 -0.076 0.194 222.165 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1312.300S Wed Jun 7 06:28:37 2017 -88.12590 -18.79418 -18.74698 -14.04615 -14.00439 -10.02497 -10.01298 -9.95883 -9.94896 -9.94422 -9.91869 -9.90535 -9.90486 -9.90478 -9.90451 -9.90449 -9.88780 -7.72697 -5.74906 -5.74487 -5.73768 -0.99488 -0.91705 -0.91403 -0.84918 -0.77582 -0.74287 -0.70993 -0.69344 -0.67250 -0.65512 -0.60575 -0.56268 -0.55540 -0.54406 -0.52779 -0.51349 -0.48742 -0.47984 -0.45715 -0.42745 -0.41794 -0.40778 -0.39638 -0.39236 -0.38453 -0.38019 -0.37121 -0.36494 -0.34804 -0.34700 -0.33669 -0.32110 -0.31419 -0.30382 -0.30264 -0.29223 -0.28357 -0.25128 -0.24422 -0.24172 -0.22290 -0.22144 -0.21303 -0.19655 -0.08159 -0.04342 -0.03528 -0.02230 -0.01130 0.02113 0.04646 0.05477 0.07883 0.09104 0.09859 0.10475 0.10842 0.11443 0.13222 0.13953 0.14253 0.15795 0.15968 0.16641 0.16785 0.18319 0.19348 0.19690 0.19795 0.20487 0.21564 0.22461 0.23189 0.24598 0.24702 0.26217 0.26756 0.27507 0.27544 0.28148 0.28584 0.30580 0.31925 0.32212 0.33997 0.34709 0.34812 0.35777 0.36203 0.36663 0.36885 0.37093 0.37972 0.39742 0.39839 0.40269 0.40620 0.43440 0.43489 0.43632 0.44244 0.45023 0.46206 0.47088 0.47778 0.48295 0.49471 0.49974 0.50072 0.52023 0.52890 0.54717 0.55260 0.59285 0.60789 0.62310 0.62650 0.63496 0.63611 0.65701 0.67351 0.67410 0.73978 0.74286 0.74586 0.75937 0.77996 0.79956 0.80976 0.85898 0.86241 0.87937 0.89416 0.90728 0.92020 0.93255 0.94603 0.95756 0.97987 0.99155 1.02714 1.03136 1.07870 1.08253 1.08602 1.09293 1.10755 1.12211 1.15311 1.16807 1.20561 1.25538 1.26400 1.28847 1.31957 1.33802 1.45888 1.50053 1.68786 1.77695 5.08298 5.11500 5.20718 7.44067 22.28460 22.42045 22.46405 22.49833 22.55627 22.57103 22.61282 22.62511 22.66799 22.67373 22.72035 22.78127 31.43363 31.53154 41.52388 41.56897 191.70056 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 S O O N N C C C C C C C C C C C C H H H H H H H H H H H H 0.300241 -0.267850 -0.268841 -0.040291 -0.558649 0.229324 0.402726 -0.488496 -0.384687 -0.384705 -0.189164 0.268607 -0.221054 -0.221075 -0.243155 -0.218602 -0.668465 0.238281 0.238254 0.225776 0.225782 0.227227 0.227004 0.227001 0.205712 0.231475 0.231452 0.333733 0.342439 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 S O O N N C C C C C C C C C C C C 0.300241 -0.267850 -0.268841 -0.040291 0.117524 0.229324 0.402726 -0.488496 -0.146405 -0.146451 -0.189164 0.268607 0.004721 0.004707 -0.015928 0.235402 0.000175 0.00000 3.16553753e-01 -8.47986009e-01 1.27077441e-04 2.24736636e+02 1.05867259e+00 1.68989933e+02 -2.06109111e-02 6.60131593e-02 1.13621252e+02 -45.9633 -8.1572 -4.9127 0.0013 0.0016 0.0018 7.4989 26.8381 52.0846 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -45.8992 26.8223 52.0846 62.2625 80.2327 93.6641 97.9984 135.9240 189.6335 240.2047 243.2839 257.9402 278.8591 313.0693 342.3556 347.3238 362.6094 371.1439 397.9260 454.4766 468.1464 519.1011 588.4372 590.4369 612.2619 633.4551 651.1289 685.9110 700.1499 724.2085 751.0052 779.6187 796.8113 798.4056 850.8457 869.4716 922.5021 974.7742 988.6670 993.3235 995.5970 1010.0550 1027.7498 1038.1829 1078.5085 1112.1446 1133.4297 1151.2338 1171.6174 1186.5130 1240.8278 1246.2658 1280.8840 1310.4740 1327.9957 1362.0715 1372.9429 1400.6305 1429.4630 1460.8026 1466.8974 1473.5093 1486.1584 1514.3122 1541.9743 1587.4930 1594.2093 1617.4212 1623.0468 2995.4923 3007.9811 3066.3304 3092.1248 3107.8837 3122.5817 3131.3876 3143.2218 3152.7105 3165.1663 3549.6171 3701.7141 4.0907 3.3296 4.5679 3.3989 3.4014 7.5164 4.7388 3.3853 5.1967 1.4664 4.2978 3.6866 6.5496 6.1310 6.0456 5.3032 1.1781 3.7625 2.8173 6.4446 1.2348 4.4787 7.4158 5.3431 6.5936 5.0805 7.0382 10.7978 1.7124 10.7258 3.7524 2.8552 4.0349 1.1004 1.2473 5.6221 1.4620 1.3888 6.0609 1.3710 3.4326 2.6972 2.4353 2.9322 1.5930 2.2205 1.4535 3.8113 1.0523 1.1140 4.3100 1.1385 4.1139 1.3496 3.5928 1.6799 7.3588 1.2735 2.2182 1.0399 2.5263 1.0967 1.0974 5.8099 3.4585 6.1015 8.1199 4.5384 1.6834 1.0359 1.0579 1.1067 1.0986 1.1022 1.0843 1.0878 1.0927 1.0970 1.1017 1.0452 1.1047 0.0051 0.0014 0.0073 0.0078 0.0129 0.0389 0.0268 0.0369 0.1101 0.0498 0.1499 0.1445 0.3001 0.3541 0.4175 0.3769 0.0913 0.3054 0.2628 0.7843 0.1594 0.7111 1.5129 1.0975 1.4563 1.2011 1.7581 2.9931 0.4946 3.3144 1.2469 1.0225 1.5094 0.4133 0.5320 2.5041 0.7330 0.7775 3.4905 0.7970 2.0047 1.6212 1.5156 1.8620 1.0917 1.6182 1.1002 2.9761 0.8511 0.9240 3.9097 1.0419 3.9767 1.3655 3.7332 1.8363 8.1727 1.4720 2.6705 1.3075 3.2028 1.4030 1.4281 7.8496 4.8450 9.0596 12.1588 6.9952 2.6127 5.4767 5.6395 6.1310 6.1887 6.2727 6.2294 6.2848 6.3609 6.4243 6.5030 7.7590 8.9185 0.3870 0.9500 0.0000 0.4943 3.1046 3.3648 3.6800 0.0640 4.2334 0.4682 1.2355 6.9476 7.8373 3.3553 3.8924 6.9985 68.0938 2.9017 0.0007 2.4196 231.1513 2.3823 3.8872 17.2751 0.1315 5.8312 12.1825 2.1167 48.4629 12.0914 21.4446 39.9182 9.1460 3.0140 0.1420 17.6690 5.9701 0.0477 2.4882 5.5969 53.4148 7.1906 72.3256 198.0262 8.1688 2.5255 5.4562 118.1947 0.0076 1.0922 151.6565 0.0337 52.7518 0.3742 300.2307 67.4452 0.0039 11.6581 7.8521 14.3346 47.9966 2.3957 18.7119 2.9974 273.6147 0.8323 370.5477 29.0158 368.6520 19.0630 25.5988 8.9002 34.8447 37.9366 0.3321 2.1644 23.4080 36.0184 18.5191 162.9753 51.2576 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.10 0.00 0.00 0.10 0.00 0.00 0.12 0.00 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