Gaussian 09 GINC-KIMIK2032 CBGUSER 000278343 EM64L-G09RevD.01 25-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 190.13389999999993 0 1 AuxInfo=1/0/N:15,11,14,7,9,4,6,13,8,5,10,12,3,2,1/CRV:5.3,8.2,9.3,10.3,11.3,12.3,13.1,14.1/rA:30OO1N1CC3CCC3C3C3CC3C2CCHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s7s8;s5;s8;s1s2s10;s3s10;s1;s14;s4;s4;s6;s6;s7;s7;s9;s11;s11;s11;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12663.inp" -scrdir="/scratch/" chk=000278343.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000278343 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 11 14 14 14 15 15 15 12 14 12 13 5 7 16 17 6 10 8 18 19 9 20 21 9 11 22 12 13 23 24 25 15 26 27 28 29 30 1.3707 1.4662 1.2147 1.1572 1.4924 1.5338 1.1194 1.1167 1.5025 1.3679 1.5068 1.1191 1.1173 1.4966 1.1091 1.1119 1.3396 1.4938 1.0864 1.4791 1.4267 1.0987 1.099 1.0998 1.5134 1.1042 1.1062 1.0964 1.0984 1.1003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 5 5 5 7 7 16 4 4 6 5 5 5 8 8 18 4 4 4 9 9 20 6 6 9 7 7 8 5 5 12 8 8 8 23 23 24 1 1 2 1 1 1 15 15 26 14 14 14 28 28 29 1 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 14 7 16 17 16 17 17 6 10 10 8 18 19 18 19 19 9 20 21 20 21 21 9 11 11 8 22 22 12 13 13 23 24 25 24 25 25 2 10 10 15 26 27 26 27 27 28 29 30 29 30 30 117.8633 113.4244 111.8935 107.9769 109.5336 109.8619 103.6802 118.2713 122.5936 119.1095 115.8871 109.225 109.225 108.1493 109.5448 104.1588 111.8238 109.2472 109.9418 110.6924 109.2837 105.6684 121.8507 115.0612 123.0824 121.4818 116.0214 122.4962 123.119 120.7459 116.1352 112.4986 111.8621 111.2349 106.8266 106.8378 107.2603 121.7326 110.2957 127.9679 109.773 108.6116 100.2583 112.8746 113.3941 111.1114 111.4832 111.4743 111.2687 107.7102 107.5172 107.1696 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A53 A54 3 3 13 13 10 10 11 11 -1 -2 178.921 estimate D2E/DX2|estimate D2E/DX2 180.0312 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 14 14 12 12 12 7 7 16 16 17 17 5 5 5 16 16 16 17 17 17 4 4 4 10 10 10 4 4 6 6 5 5 18 18 19 19 4 4 20 20 21 21 6 6 11 11 6 6 6 9 9 9 5 5 13 13 1 1 1 26 26 26 27 27 27 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 14 14 14 14 14 14 14 14 14 12 12 14 14 14 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 15 2 10 15 26 27 6 10 6 10 6 10 9 20 21 9 20 21 9 20 21 8 18 19 8 18 19 12 13 12 13 9 11 9 11 9 11 8 22 8 22 8 22 7 22 7 22 23 24 25 23 24 25 1 2 1 2 28 29 30 28 29 30 28 29 30 -2.3504 178.3123 -77.719 46.1246 162.6874 32.4222 -149.4344 156.9509 -24.9057 -89.5732 88.5702 -47.3848 -170.2721 74.1977 -173.1804 63.9323 -51.598 73.5549 -49.3324 -164.8627 -0.3587 -122.7652 123.9085 -178.5684 59.0252 -54.3011 1.4445 -178.5617 179.573 -0.4333 -17.9301 162.9094 105.0433 -74.1172 -142.0317 38.8078 31.8841 -148.3792 153.9462 -26.3171 -90.077 89.6598 1.0641 -178.6554 -179.8435 0.437 171.0944 50.8436 -69.0837 -8.0546 -128.3053 111.7674 174.1857 -5.0993 -5.8083 174.9067 -170.3559 -49.9495 69.6239 68.3278 -171.2658 -51.6924 -59.1503 61.2561 -179.1705 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 36945 LenC2= 6603 LenP2D= 21953. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 8.73D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00306 0.00518 0.00751 0.00765 0.01020 0.01179 0.01261 0.01668 0.01727 0.02031 0.02091 0.02431 0.03434 0.04155 0.04516 0.05086 0.05503 0.05570 0.05606 0.05821 0.05939 0.06223 0.06592 0.07149 0.07240 0.08374 0.08682 0.08896 0.09242 0.09389 0.10312 0.10745 0.11759 0.12314 0.13745 0.15159 0.15955 0.15989 0.16000 0.16014 0.16024 0.16053 0.18918 0.20188 0.21792 0.23431 0.24272 0.24769 0.24931 0.25304 0.25954 0.26163 0.28081 0.30026 0.30905 0.31366 0.31482 0.31661 0.31727 0.31906 0.32070 0.32384 0.32686 0.32775 0.33006 0.33148 0.33240 0.33631 0.33686 0.33714 0.33836 0.33851 0.33914 0.34173 0.35251 0.36448 0.41460 0.49121 0.50778 0.55187 0.63830 0.87976 1.22247 RFO step: Lambda=-2.46996789D-08. 1 2 0.00076818 0.00000037 0.00000055 0.00000047 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 A49 A50 A51 A52 A53 A54 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 2.63335 2.82716 2.37653 2.26112 2.85441 2.94255 2.07527 2.09786 2.86963 2.61993 2.89122 2.09169 2.10564 2.86389 2.09213 2.09668 2.57022 2.86311 2.07617 2.83238 2.72863 2.08504 2.09371 2.09464 2.89338 2.08666 2.08112 2.08972 2.08508 2.08394 2.03957 1.92253 1.95478 1.87470 1.94013 1.87385 1.89462 1.99204 2.18436 2.10678 1.99101 1.93296 1.89078 1.90996 1.89884 1.83319 1.95297 1.89327 1.91446 1.92136 1.92807 1.85063 2.12396 2.00973 2.14917 2.15442 2.04860 2.08014 2.17205 2.08509 2.02602 1.94725 1.94175 1.94038 1.88617 1.88488 1.85991 2.14510 1.91440 2.22366 1.93057 1.89465 1.80216 1.94635 1.95719 1.92700 1.91220 1.93377 1.93634 1.88898 1.88811 1.90325 3.11081 3.15354 -0.02177 3.12769 -1.50332 0.63746 2.68287 1.00424 -2.13891 -3.11012 0.02992 -1.03138 2.10866 -0.82591 -2.94889 1.32027 -3.00317 1.15704 -0.85699 1.21024 -0.91274 -2.92677 -0.63214 -2.79608 1.48531 2.51093 0.34699 -1.65480 -0.01139 3.13881 3.12856 -0.00443 0.09152 -3.02392 2.26778 -0.84766 -2.02146 1.14628 0.32327 -2.81038 2.43000 -0.70365 -1.81518 1.33436 0.05316 -3.09652 -3.11671 0.01681 -3.12699 1.04832 -1.02170 0.04118 -2.06670 2.14647 3.13177 -0.00151 -0.01817 3.13174 -3.04345 -0.96046 1.15623 1.12938 -3.07081 -0.95413 -1.04194 1.04105 -3.12545 -0.00002 0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 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 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00004 0.00002 -0.00004 -0.00008 -0.00003 0.00000 0.00003 0.00005 0.00001 -0.00005 0.00001 0.00003 0.00006 0.00000 0.00001 0.00003 0.00000 0.00001 -0.00001 0.00007 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00003 0.00000 0.00015 0.00002 -0.00009 0.00001 -0.00006 -0.00002 -0.00004 -0.00002 0.00006 0.00008 0.00003 0.00000 -0.00004 0.00009 -0.00018 -0.00003 0.00003 0.00002 0.00000 0.00003 -0.00006 -0.00001 0.00005 -0.00004 0.00000 -0.00004 0.00005 0.00000 -0.00007 0.00006 0.00000 0.00010 0.00001 -0.00007 -0.00006 0.00001 0.00002 0.00000 -0.00002 -0.00002 -0.00008 -0.00008 0.00005 0.00004 0.00008 0.00008 0.00003 0.00002 0.00000 -0.00006 -0.00007 -0.00007 0.00015 0.00011 -0.00010 0.00003 0.00003 0.00004 -0.00016 -0.00045 -0.00003 -0.00032 -0.00011 -0.00040 0.00009 0.00009 0.00013 -0.00004 -0.00004 -0.00001 0.00002 0.00002 0.00006 0.00021 0.00018 0.00038 0.00049 0.00045 0.00065 0.00042 0.00054 0.00011 0.00024 -0.00018 -0.00021 -0.00011 -0.00013 -0.00029 -0.00032 -0.00016 -0.00013 -0.00013 -0.00010 -0.00019 -0.00015 0.00017 0.00013 0.00019 0.00016 -0.00058 -0.00057 -0.00065 -0.00060 -0.00059 -0.00067 0.00031 0.00008 0.00019 -0.00004 -0.00024 -0.00017 -0.00022 -0.00016 -0.00009 -0.00014 -0.00033 -0.00026 -0.00031 -0.00003 0.00011 0.00001 0.00004 0.00004 0.00000 0.00000 0.00001 -0.00004 -0.00003 -0.00006 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00004 -0.00001 0.00001 -0.00001 0.00003 -0.00008 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00007 0.00004 0.00000 -0.00006 -0.00003 0.00001 0.00004 -0.00006 0.00003 0.00003 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00006 -0.00006 -0.00003 0.00003 0.00005 -0.00001 -0.00004 -0.00002 -0.00001 0.00003 0.00001 0.00005 -0.00006 -0.00002 0.00002 0.00000 0.00003 -0.00002 0.00000 0.00007 -0.00003 -0.00004 -0.00001 0.00006 0.00007 -0.00004 -0.00004 -0.00003 0.00001 -0.00001 -0.00003 0.00002 -0.00001 0.00001 0.00015 -0.00004 0.00010 0.00001 0.00005 0.00004 0.00007 0.00004 0.00003 0.00003 0.00002 0.00004 0.00003 0.00013 0.00021 0.00015 0.00012 0.00020 0.00013 0.00009 0.00017 0.00010 -0.00015 -0.00015 -0.00016 -0.00014 -0.00014 -0.00014 0.00030 -0.00029 0.00028 -0.00030 0.00012 0.00009 0.00011 0.00008 0.00011 0.00008 -0.00022 -0.00029 -0.00026 -0.00034 -0.00028 -0.00036 0.00009 0.00016 0.00012 0.00020 -0.00095 -0.00099 -0.00100 -0.00099 -0.00102 -0.00103 0.00031 0.00022 0.00087 0.00078 -0.00020 -0.00017 -0.00018 -0.00025 -0.00022 -0.00023 -0.00015 -0.00012 -0.00013 -0.00010 0.00014 0.00002 0.00000 -0.00005 -0.00003 -0.00001 0.00004 0.00000 -0.00001 -0.00010 0.00002 0.00003 0.00004 0.00000 0.00001 0.00003 -0.00002 0.00001 0.00003 0.00006 0.00003 0.00000 0.00004 -0.00008 -0.00001 -0.00001 0.00000 0.00001 0.00003 0.00007 0.00019 0.00002 -0.00016 -0.00003 -0.00005 0.00001 -0.00009 0.00000 0.00009 0.00007 0.00002 0.00001 -0.00003 0.00008 -0.00018 -0.00001 0.00002 0.00008 -0.00006 0.00000 -0.00003 0.00004 0.00005 -0.00008 -0.00002 -0.00005 0.00007 0.00002 -0.00002 0.00001 -0.00002 0.00012 0.00001 -0.00003 -0.00008 0.00001 0.00009 -0.00002 -0.00006 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00005 0.00009 0.00003 -0.00001 0.00003 -0.00007 -0.00006 0.00007 0.00011 0.00021 -0.00009 0.00008 0.00007 0.00011 -0.00012 -0.00042 0.00000 -0.00030 -0.00007 -0.00037 0.00023 0.00030 0.00027 0.00008 0.00016 0.00013 0.00011 0.00018 0.00016 0.00006 0.00003 0.00022 0.00035 0.00031 0.00051 0.00071 0.00026 0.00039 -0.00006 -0.00006 -0.00012 0.00000 -0.00006 -0.00019 -0.00024 -0.00038 -0.00042 -0.00040 -0.00044 -0.00047 -0.00052 0.00026 0.00030 0.00032 0.00036 -0.00153 -0.00155 -0.00165 -0.00159 -0.00161 -0.00170 0.00062 0.00030 0.00106 0.00074 -0.00045 -0.00034 -0.00041 -0.00041 -0.00031 -0.00037 -0.00048 -0.00037 -0.00044 2.63325 2.82731 2.37655 2.26111 2.85436 2.94252 2.07526 2.09790 2.86964 2.61992 2.89112 2.09171 2.10568 2.86393 2.09214 2.09669 2.57025 2.86309 2.07617 2.83242 2.72870 2.08506 2.09372 2.09468 2.89330 2.08665 2.08111 2.08972 2.08510 2.08397 2.03964 1.92272 1.95480 1.87454 1.94010 1.87380 1.89464 1.99194 2.18437 2.10687 1.99107 1.93299 1.89080 1.90994 1.89893 1.83301 1.95295 1.89329 1.91455 1.92130 1.92806 1.85060 2.12400 2.00978 2.14909 2.15440 2.04855 2.08022 2.17206 2.08507 2.02603 1.94723 1.94187 1.94039 1.88614 1.88480 1.85992 2.14519 1.91437 2.22359 1.93055 1.89463 1.80215 1.94635 1.95718 1.92705 1.91229 1.93380 1.93632 1.88901 1.88804 1.90319 3.11088 3.15366 -0.02155 3.12760 -1.50323 0.63753 2.68297 1.00412 -2.13933 -3.11012 0.02962 -1.03145 2.10829 -0.82568 -2.94859 1.32054 -3.00309 1.15720 -0.85686 1.21035 -0.91255 -2.92661 -0.63208 -2.79606 1.48553 2.51128 0.34730 -1.65430 -0.01068 3.13907 3.12895 -0.00449 0.09145 -3.02404 2.26778 -0.84772 -2.02165 1.14604 0.32289 -2.81080 2.42960 -0.70409 -1.81565 1.33384 0.05341 -3.09622 -3.11639 0.01716 -3.12852 1.04676 -1.02335 0.03959 -2.06831 2.14476 3.13239 -0.00121 -0.01711 3.13248 -3.04390 -0.96080 1.15582 1.12897 -3.07112 -0.95450 -1.04242 1.04068 -3.12589 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000008 0.002720 0.000768 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.541495e-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 1 1 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 11 14 14 14 15 15 15 12 14 12 13 5 7 16 17 6 10 8 18 19 9 20 21 9 11 22 12 13 23 24 25 15 26 27 28 29 30 1.3935 1.4961 1.2576 1.1965 1.5105 1.5571 1.0982 1.1101 1.5185 1.3864 1.53 1.1069 1.1143 1.5155 1.1071 1.1095 1.3601 1.5151 1.0987 1.4988 1.4439 1.1034 1.1079 1.1084 1.5311 1.1042 1.1013 1.1058 1.1034 1.1028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 5 5 5 7 7 16 4 4 6 5 5 5 8 8 18 4 4 4 9 9 20 6 6 9 7 7 8 5 5 12 8 8 8 23 23 24 1 1 2 1 1 1 15 15 26 14 14 14 28 28 29 1 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 14 7 16 17 16 17 17 6 10 10 8 18 19 18 19 19 9 20 21 20 21 21 9 11 11 8 22 22 12 13 13 23 24 25 24 25 25 2 10 10 15 26 27 26 27 27 28 29 30 29 30 30 116.8588 110.1528 112.0006 107.4125 111.1612 107.3636 108.5538 114.1354 125.1548 120.7097 114.0762 110.7507 108.334 109.4328 108.7956 105.0342 111.8968 108.4761 109.6906 110.0859 110.4701 106.0331 121.6941 115.1493 123.1386 123.4391 117.3759 119.1835 124.4492 119.4666 116.0826 111.5694 111.254 111.1758 108.0697 107.9958 106.5651 122.9051 109.6868 127.4063 110.6135 108.5552 103.2561 111.5174 112.1385 110.409 109.561 110.797 110.9439 108.2306 108.1805 109.0485 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A53 3 13 10 11 -1 178.2363 -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 14 14 12 12 12 7 7 16 16 17 17 5 5 5 16 16 16 17 17 17 4 4 4 10 10 10 4 4 6 6 5 5 18 18 19 19 4 4 20 20 21 21 6 6 11 11 6 6 6 9 9 9 5 5 13 13 1 1 1 26 26 26 27 27 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 14 14 14 14 14 14 14 14 12 12 14 14 14 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 2 10 15 26 27 6 10 6 10 6 10 9 20 21 9 20 21 9 20 21 8 18 19 8 18 19 12 13 12 13 9 11 9 11 9 11 8 22 8 22 8 22 7 22 7 22 23 24 25 23 24 25 1 2 1 2 28 29 30 28 29 30 28 29 -1.2472 179.2037 -86.1336 36.524 153.7169 57.5386 -122.5503 -178.1967 1.7144 -59.0936 120.8175 -47.3212 -168.9588 75.6458 -172.0689 66.2935 -49.1019 69.3415 -52.2961 -167.6915 -36.2188 -160.2037 85.1022 143.8657 19.8808 -94.8133 -0.6526 179.8406 179.2531 -0.2537 5.2436 -173.258 129.9342 -48.5674 -115.8213 65.6771 18.522 -161.0229 139.2286 -40.3162 -104.002 76.4532 3.0457 -177.4173 -178.5742 0.9629 -179.1633 60.0641 -58.5391 2.3593 -118.4133 122.9835 179.4371 -0.0863 -1.0409 179.4356 -174.3771 -55.0303 66.2468 64.7087 -175.9445 -54.6674 -59.699 59.6477 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 190.13389999999993 AuxInfo=1/0/N:15,11,14,7,9,4,6,13,8,5,10,12,3,2,1/CRV:5.3,8.2,9.3,10.3,11.3,12.3,13.1,14.1/rA:30OO1N1CC3CCC3C3C3CC3C2CCHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s7s8;s5;s8;s1s2s10;s3s10;s1;s14;s4;s4;s6;s6;s7;s7;s9;s11;s11;s11;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.259613 0.000000 3.281130 4.702261 0.000000 4.325793 2.825363 4.923519 0.000000 3.632725 2.981268 3.479984 1.492417 0.000000 4.800675 4.474102 3.523117 2.570763 1.502462 0.000000 5.691180 4.203996 5.923113 1.533766 2.529762 2.916342 0.000000 6.139434 5.406077 5.006966 2.867505 2.550402 1.506769 2.475488 0.000000 6.480822 5.308616 5.957263 2.509753 2.903434 2.488974 1.496586 1.339551 0.000000 2.339450 2.423675 2.583820 2.509591 1.367946 2.475557 3.763280 3.806622 4.266177 0.000000 7.314658 6.790266 5.624556 4.324930 3.869084 2.531554 3.874748 1.493835 2.492084 4.985905 0.000000 1.370682 1.214749 3.505452 2.980259 2.504017 3.867929 4.384858 5.054094 5.246663 1.479118 6.336671 0.000000 2.586294 3.626540 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4.596285 6.926378 2.168856 3.465766 3.948113 1.109063 3.347975 2.154711 4.630640 4.619482 5.025932 5.873784 7.237564 7.669875 2.531399 2.441070 4.598370 4.821390 0.000000 5.752089 4.403627 6.025758 2.179913 2.910274 3.288587 1.111888 2.996729 2.138959 3.975663 4.355450 4.541782 5.052459 6.739058 7.491041 2.463163 3.093504 3.532085 4.367468 1.769856 0.000000 7.543927 6.258241 7.000322 3.437552 3.982231 3.494594 2.201525 2.130364 1.086428 5.347458 2.759096 6.285767 6.190608 8.692949 9.162006 4.320094 3.665111 4.044245 4.226692 2.409857 2.742253 0.000000 8.256336 7.544296 6.699232 4.898259 4.705718 3.485115 4.144686 2.166716 2.651855 5.916980 1.098661 7.205614 6.241041 9.601754 10.055556 5.962127 5.063563 3.816286 3.723578 4.704474 4.600870 2.463015 0.000000 7.448371 7.214040 5.371557 4.942641 4.232941 2.757444 4.543015 2.159170 3.264755 5.181877 1.099001 6.612765 5.140817 8.877933 9.446353 5.965812 5.291449 2.698431 2.812829 5.403696 4.817247 3.596213 1.764625 0.000000 7.433189 6.974937 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7.563530 7.945394 8.307014 4.384620 9.000768 3.398896 4.495253 2.171158 1.098416 5.674812 5.937863 7.040202 6.482722 8.058458 7.881852 9.319235 9.960846 9.259091 8.838642 3.103704 2.573354 1.772340 0.000000 2.787638 2.650273 5.629312 5.191958 5.131793 6.481566 6.672853 7.550984 7.631446 4.225202 8.771932 2.942880 4.874458 2.170023 1.100292 4.617407 5.014238 6.984817 6.512672 6.970634 7.014109 8.571813 9.616916 9.189946 8.696692 2.505324 3.113603 1.771671 1.769380 0.000000 1.2148760 0.3186217 0.2637166 -9.95817 -9.94965 -9.94038 -9.92097 -9.91224 -9.90858 -9.90502 -9.89541 -9.89177 -9.89109 -1.03431 -0.95096 -0.84946 -0.80030 -0.75208 -0.71320 -0.70547 -0.66662 -0.63272 -0.60369 -0.57660 -0.54366 -0.51947 -0.49036 -0.46259 -0.45592 -0.43742 -0.42092 -0.41451 -0.40993 -0.39670 -0.39288 -0.37931 -0.37624 -0.36273 -0.35012 -0.34894 -0.34413 -0.33085 -0.32679 -0.32217 -0.30892 -0.30557 -0.30262 -0.29232 -0.28868 -0.26181 -0.24160 -0.22980 -0.21241 -0.09831 -0.02213 -0.01500 0.00224 0.06288 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7.764029 8.310956 8.616101 4.608262 9.489260 3.620923 4.673593 2.182065 1.103379 5.869693 6.810661 6.928515 7.037889 8.407693 7.706405 9.686116 10.431474 9.497298 9.645298 3.106789 2.550858 1.789899 0.000000 2.805720 2.894731 5.693012 5.467821 5.271526 6.614052 6.809212 7.823028 7.881201 4.323027 9.159087 3.065487 4.932018 2.183460 1.102773 4.711847 5.821684 6.873890 6.742161 7.271187 6.777368 8.909991 9.998950 9.351462 9.359340 2.514475 3.111159 1.788842 1.796604 0.000000 1.1949165 0.3137890 0.2599886 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= 175 175 175 175 175 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 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= 7260 NPrTT= 36945 LenC2= 6577 LenP2D= 21813. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 9.82D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 174 175 175 175 176 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -670.227648266182 -670.332198097229 -0.104549831047 -670.388641348876 -0.056443251647 -669.944802563681 0.443838785194 -670.512843119466 -0.568040555784 -670.547556583916 -0.034713464450 -670.549974641385 -0.002418057470 -670.550114603271 -0.000139961885 -670.550151654847 -0.000037051577 -670.550155997144 -0.000004342297 -670.550143316282 0.000012680862 -670.550143186340 0.000000129943 -670.550143568070 -0.000000381730 -670.550143617528 -0.000000049458 -670.550143638231 -0.000000020703 -670.550143638715 -0.000000000484 -670.550143638738 -0.000000000023 -670.550143638758 -0.000000000020 -670.550143639 18 6.679629854162e+02 -3.471756349538e+03 1.178778151411e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772945. IVT= 117970 IEndB= 117970 NGot= 939524096 MDV= 806715932 LenX= 806715932 LenY= 806683091 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.74904143e-01 -5.51887568e-01 -1.02652386e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005269773 0.010070435 0.018442700 -0.010671753 -0.034089737 -0.057100767 0.001643623 0.049491250 0.072220544 -0.012383547 -0.014496115 -0.012502269 0.001396294 -0.002120776 -0.002664258 0.005010241 0.005782868 0.008851874 -0.000856524 -0.008051750 -0.004453798 0.003102862 0.010452807 0.005517302 -0.000206246 -0.012416337 -0.010397641 -0.007469908 0.000714036 0.002202577 0.009973056 0.003278397 -0.000590683 0.009085165 0.022544462 0.037953029 0.000555920 -0.043202807 -0.062606342 -0.003943346 -0.003096133 0.010680304 -0.003209370 0.004954742 -0.009496057 0.007185206 0.008972215 0.002430397 0.002967942 -0.001090043 0.002196181 -0.002120695 0.002494032 -0.002571952 0.000337064 -0.003829704 0.000761091 -0.000496771 0.000936096 0.001777852 -0.001843009 -0.000140515 -0.000736772 0.008910826 0.002042324 -0.000720306 0.002136081 -0.002333794 -0.002541451 -0.000142688 0.001427305 0.005844451 -0.001541356 0.005928770 0.000127904 -0.002707245 -0.000157437 -0.000542114 -0.005337221 -0.002754082 -0.005219694 -0.005671394 -0.002144929 0.000575196 0.000030680 0.002813866 0.004003787 0.000996340 -0.001979446 -0.001441085 0.072220544 0.015847054 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -670.563973907171 -670.563998092090 -0.000024184919 -670.563997848146 0.000000243944 -670.563998175136 -0.000000326990 -670.563998214274 -0.000000039139 -670.563998225382 -0.000000011107 -670.563998225967 -0.000000000585 -670.563998226028 -0.000000000060 -670.563998226030 -0.000000000003 -670.563998226019 0.000000000012 -670.563998226 10 6.671466825949e+02 -3.447737715841e+03 1.167273672580e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772945. IVT= 117970 IEndB= 117970 NGot= 939524096 MDV= 806715932 LenX= 806715932 LenY= 806683091 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= 16290 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 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 -18.811099 -18.767719 -14.011202 -10.043021 -9.962684 -9.960424 -9.959890 -9.948154 -9.921177 -9.920361 -9.912549 -9.909812 -9.903044 -9.897285 -9.896507 -1.014391 -0.936470 -0.834693 -0.793287 -0.744838 -0.709233 -0.701897 -0.666376 -0.628489 -0.599989 -0.574139 -0.541839 -0.520581 -0.489197 -0.464869 -0.453822 -0.428627 -0.411794 -0.410506 -0.409214 -0.398402 -0.392229 -0.379610 -0.369654 -0.359039 -0.350433 -0.349194 -0.336341 -0.334234 -0.328594 -0.319924 -0.310876 -0.303896 -0.299780 -0.296145 -0.290274 -0.261904 -0.239364 -0.233117 -0.213561 -0.103875 -0.032412 -0.020900 -0.010264 0.049537 0.075678 0.081738 0.089914 0.092156 0.101339 0.103415 0.113346 0.119156 0.129593 0.132698 0.140065 0.145488 0.153555 0.157048 0.164712 0.168537 0.177415 0.180944 0.188367 0.189696 0.195482 0.198646 0.207291 0.215550 0.220902 0.237160 0.241338 0.245010 0.249235 0.261253 0.270126 0.275208 0.278750 0.294202 0.300114 0.307340 0.314632 0.323487 0.331862 0.347947 0.350924 0.355560 0.366200 0.379430 0.385990 0.396713 0.400587 0.409329 0.415277 0.424412 0.432440 0.444843 0.465922 0.478875 0.492563 0.504952 0.507923 0.516236 0.533448 0.548948 0.556302 0.586255 0.604929 0.625713 0.633201 0.665169 0.683050 0.720524 0.744752 0.755487 0.774276 0.829012 0.846507 0.856147 0.866609 0.875827 0.889708 0.908104 0.925584 0.934201 0.961741 0.995143 0.998047 1.007826 1.030064 1.038472 1.063458 1.074881 1.082668 1.087795 1.095247 1.120017 1.142450 1.175697 1.196729 1.206726 1.240410 1.258624 1.283668 1.315755 1.372086 1.398374 1.454369 1.675631 1.749967 22.319821 22.440033 22.485376 22.563136 22.585463 22.608752 22.613031 22.630073 22.648491 22.678122 22.724180 22.742104 31.501237 41.508774 41.549889 29.115514 29.116893 22.047888 15.955947 15.955776 15.959617 15.953947 15.947380 15.955024 15.957179 15.957838 15.955642 15.955880 15.956125 15.956822 2.478406 2.808507 2.157903 1.519568 1.591031 1.500712 1.456009 1.569746 1.437675 1.621362 1.441658 1.509285 1.690159 1.522715 1.239834 1.160695 1.440500 1.566854 1.208505 1.336748 1.241247 1.457004 1.204874 1.225315 1.204223 1.242329 1.261589 1.161420 1.256713 1.376895 1.433933 1.479048 1.613895 1.556452 1.770443 1.683860 2.327824 1.503145 2.386499 1.181287 1.769687 2.097860 1.447180 1.873847 2.270079 1.682568 1.218505 1.452757 1.180486 1.125420 1.305612 1.130068 1.335182 1.221200 1.486695 1.245958 1.488068 0.975901 0.982717 1.119748 1.260281 1.154700 1.259377 1.341506 1.302906 1.388558 1.510192 1.537725 1.458637 1.319668 1.366279 1.490975 1.449695 1.342457 1.914013 1.482016 1.720915 1.354367 1.489088 1.619395 1.562848 1.657760 1.546074 1.754675 1.682501 1.701490 1.855019 1.952076 1.510596 1.850202 1.764667 2.207242 2.302044 1.577673 2.103934 1.601480 2.084496 1.811003 1.963145 2.080399 1.848101 2.078631 2.317407 2.048862 1.861148 3.098554 2.408300 2.161241 2.350886 2.173321 1.986585 1.990691 2.606457 2.550585 2.089355 2.200315 2.710054 3.247462 3.488990 3.047130 2.836383 2.930832 2.929530 2.892696 2.905886 2.979930 3.147276 3.175144 2.944771 2.880497 2.668436 2.593317 2.576612 2.720645 2.626466 2.635638 2.674611 2.893844 2.872579 2.782994 3.065702 2.940618 2.690722 2.721338 2.862734 3.460863 3.022340 3.109087 5.064207 5.341313 57.412888 57.408323 57.406186 57.396529 57.411967 57.384291 57.386159 57.404747 57.392426 57.401520 57.391717 57.393630 80.058819 105.848611 105.840556 6.671466825949D+02 PT3075.500S 2018-03-25T14:35:07.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.258990 -0.235186 -0.009555 -0.599887 0.444989 -0.655439 -0.446263 0.476694 -0.422461 -0.070971 -0.842440 0.187996 -0.202287 -0.256402 -0.689011 0.289589 0.245971 0.255545 0.244182 0.218018 0.224260 0.243888 0.232499 0.227050 0.229918 0.226540 0.226220 0.225369 0.235334 0.254828 0.00000 -9.96042 -9.95989 -9.94815 -9.92118 -9.92036 -9.91255 -9.90981 -9.90304 -9.89729 -9.89651 -1.01439 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13241 0.85925 0.95211 0.90226 1.00575 1.22648 1.17900 0.20286 0.44005 0.36354 1.13252 0.85917 0.97345 0.86192 1.27303 1.04034 1.06682 0.43417 0.33336 0.28564 1.16043 0.82962 0.95085 0.77107 0.81684 0.89869 0.99032 0.22033 0.21190 0.18148 1.17421 0.81416 0.71877 0.71378 0.94075 0.88573 0.86932 0.20886 0.15401 0.14105 1.17457 0.81376 0.76752 0.42112 0.89794 0.74766 0.85644 -0.09906 0.05336 -0.08265 1.17421 0.81407 0.72011 0.72379 0.86208 0.90197 0.93834 0.08701 0.17670 0.23582 1.17428 0.81425 0.72576 0.64090 0.85583 0.88890 0.92267 0.04319 0.14815 0.21226 1.17446 0.81410 0.75451 0.36425 0.86415 0.87865 0.80813 -0.16014 -0.04683 0.12186 1.17442 0.81410 0.74529 0.54648 0.89927 0.88047 0.81328 0.16390 0.13115 0.22232 1.17426 0.81392 0.74184 0.50656 0.90944 0.86249 0.86633 -0.02242 0.15305 0.03359 1.17421 0.81431 0.72376 0.73629 0.88731 0.92165 0.91914 0.16832 0.23320 0.23029 1.17460 0.81374 0.79954 0.26336 0.86114 0.78764 0.79970 0.08134 0.14225 0.09416 1.17459 0.81353 0.78257 0.34949 0.78361 0.83714 0.90201 0.23660 0.18242 0.15523 1.17445 0.81418 0.75196 0.60660 0.68955 0.91609 0.96631 0.04515 0.12912 0.16435 1.17423 0.81440 0.72788 0.67552 0.90102 0.90343 0.91445 0.17832 0.17778 0.19843 0.50620 0.18675 0.50711 0.26850 0.50695 0.23627 0.50239 0.25827 0.51158 0.26498 0.50934 0.25531 0.51514 0.26093 0.51022 0.25948 0.50720 0.26199 0.50753 0.27154 0.51026 0.25638 0.51528 0.25417 0.50692 0.27407 0.50802 0.25752 0.50863 0.24452 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.263726 -0.260415 -0.031538 -0.620642 0.449336 -0.634090 -0.426187 0.426859 -0.390678 -0.039072 -0.808481 0.182505 -0.217197 -0.257763 -0.665460 0.307048 0.224384 0.256777 0.239348 0.223437 0.235351 0.223926 0.230304 0.230809 0.220929 0.233354 0.230549 0.219013 0.234459 0.246856 0.00000 3.47213283e-01 -4.84852416e-01 -1.07233038e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8825 -1.2324 -2.7256 3.1187 -69.4384 -90.2294 -100.8548 1.7246 -3.1445 -6.8505 17.4024 -3.3885 -14.0139 1.7246 -3.1445 -6.8505 -62.9165 109.7409 -131.3257 2.6387 25.5050 -6.8144 0.7848 17.1012 -38.8742 17.2994 -3759.2775 -671.4592 -987.3102 12.8452 156.4119 -49.5188 -183.0866 243.6789 -229.8186 -791.4405 -845.9112 -282.6640 -69.0063 48.5259 -6.7303 0 -670.5639982 4.546E-9 1.553E-5 12.9382878,-2.519288,-10.4189997,1.2822159,-2.3378755,-5.0931585 C01 [X(C12H15N1O2)] 0.3472133 -0.4848524 -1.0723304 @ 0.000043714 0.000024065 -0.000025174 0.000011393 0.000009966 -0.000008833 -0.000006223 0.000017189 0.000023505 -0.000000889 0.000004023 0.000004350 -0.000017284 0.000005578 0.000018226 0.000026144 -0.000049485 -0.000016090 -0.000018473 -0.000001344 -0.000012218 -0.000032271 0.000028405 0.000013109 0.000026298 0.000004508 -0.000010234 0.000010330 0.000023873 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AuxInfo=1/0/N:15,11,14,7,9,4,6,13,8,5,10,12,3,2,1/CRV:5.3,8.2,9.3,10.3,11.3,12.3,13.1,14.1/rA:30OO1N1CC3CCC3C3C3CC3C2CCHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s7s8;s5;s8;s1s2s10;s3s10;s1;s14;s4;s4;s6;s6;s7;s7;s9;s11;s11;s11;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000278343 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13389999999993 0 1 AuxInfo=1/0/N:15,11,14,7,9,4,6,13,8,5,10,12,3,2,1/CRV:5.3,8.2,9.3,10.3,11.3,12.3,13.1,14.1/rA:30OO1N1CC3CCC3C3C3CC3C2CCHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s7s8;s5;s8;s1s2s10;s3s10;s1;s14;s4;s4;s6;s6;s7;s7;s9;s11;s11;s11;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13530.inp" -scrdir="/scratch/" chk=000278343-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000278343 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000166 0.000049 0.046727 0.019015 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.512281e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 942.7533492777 180 420 180 55 55 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13389999999993 AuxInfo=1/0/N:15,11,14,7,9,4,6,13,8,5,10,12,3,2,1/CRV:5.3,8.2,9.3,10.3,11.3,12.3,13.1,14.1/rA:30OO1N1CC3CCC3C3C3CC3C2CCHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s7s8;s5;s8;s1s2s10;s3s10;s1;s14;s4;s4;s6;s6;s7;s7;s9;s11;s11;s11;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.329701 0.000000 3.331074 4.816746 0.000000 4.465487 2.964427 5.001635 0.000000 3.688485 3.050452 3.521260 1.510487 0.000000 4.875109 4.562507 3.572956 2.542311 1.518543 0.000000 5.551856 4.059859 5.834695 1.557130 2.515330 3.000050 0.000000 6.096123 5.446527 4.900284 2.892040 2.557810 1.529970 2.533446 0.000000 6.328362 5.242386 5.780757 2.545890 2.875529 2.525322 1.515508 1.360104 0.000000 2.365503 2.473485 2.640107 2.572016 1.386407 2.525555 3.646934 3.766720 4.140935 0.000000 7.309708 6.899106 5.518259 4.388062 3.922054 2.570323 3.944375 1.515094 2.529507 4.999684 0.000000 1.393509 1.257604 3.577738 3.104010 2.553343 3.939287 4.243094 5.043994 5.131663 1.498833 6.383335 0.000000 2.603275 3.696901 1.196531 3.874311 2.444701 2.872616 4.796148 4.240586 4.945241 1.443930 5.143323 2.496896 0.000000 1.496071 2.766824 4.725971 5.498635 4.993179 6.289192 6.566125 7.448127 7.530700 3.763892 8.725706 2.462495 4.092369 0.000000 2.489062 3.350261 5.434742 6.040449 5.632172 6.920733 7.313578 8.180112 8.313062 4.488400 9.462722 3.234125 4.835897 1.531110 0.000000 4.062062 2.134697 5.346407 1.098185 2.174951 3.499107 2.205737 3.957054 3.496137 2.722794 5.464231 2.672656 4.157206 4.852587 5.346259 0.000000 5.177093 3.675502 5.516295 1.110139 2.125459 2.757524 2.165370 3.061014 2.840591 3.257593 4.417911 3.844944 4.451137 6.196492 6.513892 1.792838 0.000000 4.805379 4.996592 2.817346 3.471157 2.173061 1.106875 3.861357 2.166293 3.287306 2.651313 2.745572 4.142821 2.428396 6.284966 7.013523 4.316586 3.816764 0.000000 5.325002 5.023751 3.904711 2.992222 2.147564 1.114258 3.687199 2.163542 3.208402 3.064699 2.866578 4.423088 3.316110 6.719878 7.129033 3.929706 2.798329 1.762551 0.000000 6.357763 4.579222 6.881621 2.177842 3.454450 3.940330 1.107110 3.339737 2.162148 4.582257 4.624975 4.999765 5.812397 7.239740 7.885227 2.568478 2.424621 4.880895 4.457520 0.000000 5.322273 3.900759 5.855310 2.195429 2.894263 3.552470 1.109514 3.158793 2.168841 3.710857 4.511430 4.109504 4.828540 6.241384 7.170449 2.481138 3.081331 4.195101 4.423756 1.770661 0.000000 7.355069 6.204982 6.752686 3.531644 3.970950 3.521026 2.243894 2.124662 1.098659 5.211922 2.741655 6.162598 5.973777 8.524344 9.348686 4.402798 3.745620 4.183486 4.140054 2.500076 2.712771 0.000000 8.178707 7.587328 6.543337 4.939268 4.730524 3.524537 4.181188 2.177616 2.666998 5.878976 1.103354 7.187416 6.130091 9.552782 10.335512 5.996498 4.956244 3.779354 3.854179 4.681197 4.711789 2.413252 0.000000 7.252127 7.166757 5.102579 4.971434 4.227114 2.854141 4.582717 2.177172 3.249518 5.068228 1.107946 6.496283 4.933522 8.701370 9.529519 5.996420 5.162026 2.579646 3.280016 5.397857 4.953416 3.492065 1.789772 0.000000 7.686779 7.319137 5.735777 4.777536 4.286386 2.841649 4.587490 2.176566 3.273747 5.359872 1.108438 6.778509 5.432217 9.121971 9.709613 5.870690 4.573184 3.055287 2.692247 5.185940 5.308172 3.542583 1.789332 1.776639 0.000000 2.123415 2.444480 5.407505 5.326268 5.082649 6.483333 6.248619 7.475420 7.358455 4.021512 8.834009 2.585613 4.628886 1.104211 2.191757 4.543417 6.097367 6.593334 7.008355 6.823127 5.814595 8.287803 9.568227 8.876583 9.316032 0.000000 2.051013 3.752090 4.813431 6.354858 5.698169 6.879587 7.329465 8.046749 8.197702 4.387827 9.239419 3.277189 4.413709 1.101283 2.197267 5.785913 7.108321 6.714070 7.362032 8.073279 6.919608 9.172076 10.081038 9.091549 9.670454 1.811139 0.000000 3.441840 4.165011 6.443484 6.985727 6.670258 7.993220 8.208597 9.216708 9.280940 5.538528 10.523036 4.213437 5.887644 2.168162 1.105832 6.208145 7.471177 8.088296 8.221834 8.722316 8.000412 10.293038 11.374262 10.587361 10.794555 2.558462 2.533638 0.000000 2.714693 4.022301 5.078669 6.418110 5.807071 6.938921 7.764029 8.310957 8.616101 4.608262 9.489260 3.620923 4.673592 2.182065 1.103380 5.869693 6.810660 6.928515 7.037889 8.407693 7.706405 9.686116 10.431473 9.497298 9.645298 3.106789 2.550858 1.789900 0.000000 2.805721 2.894731 5.693012 5.467821 5.271527 6.614052 6.809212 7.823028 7.881202 4.323027 9.159087 3.065487 4.932018 2.183460 1.102772 4.711848 5.821684 6.873890 6.742161 7.271188 6.777368 8.909991 9.998950 9.351462 9.359340 2.514475 3.111159 1.788842 1.796604 0.000000 C12H15NO2 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 0 190.13389999999993 AuxInfo=1/0/N:15,11,14,7,9,4,6,13,8,5,10,12,3,2,1/CRV:5.3,8.2,9.3,10.3,11.3,12.3,13.1,14.1/rA:30OO1N1CC3CCC3C3C3CC3C2CCHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s7s8;s5;s8;s1s2s10;s3s10;s1;s14;s4;s4;s6;s6;s7;s7;s9;s11;s11;s11;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1949165 0.3137889 0.2599886 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= 7260 NPrTT= 36945 LenC2= 6577 LenP2D= 21813. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 9.82D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 176 176 176 176 176 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -670.250088671057 -670.341750478231 -0.091661807174 -670.360176049984 -0.018425571753 -670.057316347653 0.302859702331 -670.543803180388 -0.486486832736 -670.557164068015 -0.013360887627 -670.563598774905 -0.006434706890 -670.563980519061 -0.000381744155 -670.564038642326 -0.000058123266 -670.564047567646 -0.000008925320 -670.563986244896 0.000061322751 -670.563985678666 0.000000566230 -670.563986613793 -0.000000935127 -670.563986588006 0.000000025787 -670.563986660896 -0.000000072890 -670.563986662180 -0.000000001284 -670.563986662289 -0.000000000109 -670.563986662331 -0.000000000042 -670.563986662327 0.000000000004 -670.563986662 19 6.671466633990e+02 -3.447737729516e+03 1.167273730176e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773245. IVT= 118270 IEndB= 118270 NGot= 939524096 MDV= 806715632 LenX= 806715632 LenY= 806682791 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135663864. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 7.39D-15 1.08D-09 XBig12= 2.91D+02 1.21D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 7.39D-15 1.08D-09 XBig12= 2.16D+02 2.79D+00. 90 vectors produced by pass 2 Test12= 7.39D-15 1.08D-09 XBig12= 8.55D-01 7.57D-02. 90 vectors produced by pass 3 Test12= 7.39D-15 1.08D-09 XBig12= 4.09D-04 1.45D-03. 54 vectors produced by pass 4 Test12= 7.39D-15 1.08D-09 XBig12= 5.65D-08 4.70D-05. 4 vectors produced by pass 5 Test12= 7.39D-15 1.08D-09 XBig12= 5.25D-12 4.07D-07. 2 vectors produced by pass 6 Test12= 7.39D-15 1.08D-09 XBig12= 1.75D-15 3.77D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 420 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 188.297 8.886 155.892 -5.945 1.759 90.634 275.302 36.166 340.610 -23.163 -0.774 153.028 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1496.600S 2018-03-25T14:41:29.000+02:00 -18.81109 -18.76772 -14.01120 -10.04301 -9.96269 -9.96042 -9.95989 -9.94815 -9.92118 -9.92036 -9.91256 -9.90982 -9.90305 -9.89729 -9.89651 -1.01439 -0.93647 -0.83469 -0.79329 -0.74484 -0.70923 -0.70190 -0.66638 -0.62849 -0.59999 -0.57414 -0.54184 -0.52058 -0.48919 -0.46487 -0.45382 -0.42862 -0.41179 -0.41051 -0.40921 -0.39840 -0.39223 -0.37961 -0.36965 -0.35904 -0.35044 -0.34919 -0.33634 -0.33423 -0.32859 -0.31992 -0.31088 -0.30389 -0.29978 -0.29614 -0.29027 -0.26190 -0.23937 -0.23311 -0.21356 -0.10388 -0.03241 -0.02090 -0.01026 0.04954 0.07567 0.08174 0.08991 0.09216 0.10134 0.10341 0.11334 0.11915 0.12960 0.13270 0.14007 0.14549 0.15357 0.15704 0.16472 0.16853 0.17742 0.18094 0.18837 0.18970 0.19548 0.19864 0.20729 0.21555 0.22090 0.23716 0.24134 0.24502 0.24924 0.26126 0.27012 0.27521 0.27876 0.29420 0.30011 0.30734 0.31461 0.32348 0.33188 0.34794 0.35091 0.35556 0.36620 0.37945 0.38594 0.39672 0.40059 0.40933 0.41528 0.42441 0.43243 0.44485 0.46597 0.47886 0.49257 0.50499 0.50792 0.51624 0.53345 0.54896 0.55630 0.58624 0.60494 0.62568 0.63320 0.66515 0.68306 0.72052 0.74476 0.75546 0.77427 0.82902 0.84650 0.85615 0.86661 0.87582 0.88972 0.90810 0.92560 0.93422 0.96173 0.99514 0.99806 1.00781 1.03005 1.03846 1.06346 1.07488 1.08266 1.08779 1.09524 1.12002 1.14245 1.17569 1.19673 1.20675 1.24042 1.25863 1.28367 1.31576 1.37212 1.39838 1.45437 1.67565 1.75000 22.31982 22.44003 22.48538 22.56314 22.58546 22.60875 22.61303 22.63008 22.64849 22.67812 22.72418 22.74210 31.50124 41.50878 41.54989 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.263791 -0.260468 -0.031551 -0.620872 0.449383 -0.634159 -0.426041 0.426876 -0.390668 -0.039133 -0.808475 0.182668 -0.217121 -0.257681 -0.665516 0.307026 0.224456 0.256782 0.239367 0.223423 0.235327 0.223930 0.230304 0.230812 0.220929 0.233326 0.230528 0.219023 0.234467 0.246850 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 O O N C C C C C C C C C C C C -0.263791 -0.260468 -0.031551 -0.089391 0.449383 -0.138010 0.032708 0.426876 -0.166738 -0.039133 -0.126430 0.182668 -0.217121 0.206173 0.034825 0.00000 -4.75597016e-01 -1.09899273e+00 2.67684986e-01 1.88297470e+02 8.88618934e+00 1.55891760e+02 -5.94513250e+00 1.75940263e+00 9.06337831e+01 -10.6674 -0.0001 0.0003 0.0007 0.6398 5.7234 21.7604 31.6576 59.5244 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.4530 31.5879 59.4407 68.7108 87.4507 99.7486 135.4570 164.3034 172.3906 220.1379 241.3482 256.0597 269.4554 297.3196 324.5507 370.7035 398.9660 419.5835 435.6980 492.1245 493.6508 507.3049 567.7824 593.1540 673.9945 734.3339 752.0504 778.7277 807.5618 815.7128 834.3716 893.8106 902.0953 915.5809 952.8745 1003.0520 1013.4111 1028.1428 1051.3902 1070.3069 1095.2196 1099.0887 1146.6981 1156.3075 1160.7481 1187.6715 1198.7344 1230.1988 1277.3842 1277.9308 1289.6549 1321.4959 1341.5849 1353.3470 1354.3224 1389.2894 1399.3827 1439.0189 1455.9450 1460.9811 1463.2690 1464.5142 1468.1624 1472.5243 1484.3970 1591.4419 1613.6366 1703.3846 2170.1822 2926.4674 2961.4471 2967.6365 2973.9782 2994.0109 3017.0595 3025.6964 3031.4434 3032.4514 3084.5021 3089.8104 3096.1179 3109.8105 3114.3700 3122.0767 3.7817 3.5160 4.3487 3.7181 4.1130 3.4261 4.8955 2.0477 1.2544 1.3704 3.1276 2.9963 2.8572 3.4527 3.3947 3.2018 2.8301 2.6486 2.9160 4.7313 5.7497 8.7518 6.1653 4.5732 3.4976 3.1539 6.7392 1.7706 1.6484 1.4503 2.7865 2.6646 1.8697 2.3256 2.4514 1.9924 1.9247 1.9289 1.9740 3.1904 2.0872 1.9876 1.3480 1.6862 1.8716 3.3980 1.4826 1.8886 1.1668 1.3752 1.8834 1.5741 1.7862 1.7350 1.3138 1.2282 1.2357 1.0874 1.1010 1.0467 1.0437 1.0837 1.0957 1.0656 1.0517 7.2438 9.5105 6.7222 12.6387 1.0681 1.0379 1.0679 1.0628 1.0360 1.0883 1.0978 1.0599 1.0967 1.0981 1.0975 1.1027 1.0913 1.0935 1.1062 0.0009 0.0021 0.0091 0.0103 0.0185 0.0201 0.0529 0.0326 0.0220 0.0391 0.1073 0.1158 0.1222 0.1798 0.2107 0.2592 0.2654 0.2747 0.3261 0.6751 0.8255 1.3270 1.1710 0.9480 0.9361 1.0020 2.2457 0.6326 0.6334 0.5686 1.1429 1.2542 0.8965 1.1486 1.3114 1.1811 1.1646 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