Gaussian 09 GINC-KIMIK2025 CBGUSER 000005571 EM64L-G09RevD.01 14-Apr-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 130.0804 1 1 AuxInfo=1/0/N:9,8,7,6,5,4,10,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:18OO1NC3C3C3C3C3CC3HHHHHHHH/rB:;;;s3s4;s3;s4;s6s7;s3;s1s2s4;s5;s6;s7;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23548.inp" -scrdir="/scratch/" chk=000005571.chk nprocshared=4 mem=7GB #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 000005571 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 14 12 12 12 12 12 12 12 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 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 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 (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 1 1 2 3 3 3 4 4 4 5 6 6 7 7 8 9 9 9 10 18 10 5 6 9 5 7 10 11 8 12 8 13 14 15 16 17 1.3618 0.981 1.2362 1.3401 1.34 1.46 1.3875 1.3916 1.453 1.0829 1.3876 1.0834 1.3916 1.0868 1.0846 1.0938 1.0933 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 5 5 6 5 5 7 3 3 4 3 3 8 4 4 8 6 6 7 3 3 3 15 15 16 1 1 2 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 18 6 9 9 7 10 10 4 11 11 8 12 12 8 13 13 7 14 14 15 16 17 16 17 17 2 4 4 111.8299 122.3615 118.8455 118.793 118.797 120.519 120.684 120.0783 115.6797 124.2411 120.0755 117.7491 122.1746 119.8929 121.1266 118.9804 118.7948 120.5895 120.6156 109.0994 110.181 107.6629 108.7887 110.7149 110.3813 121.9877 112.5346 125.4776 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 6 6 9 9 5 5 9 9 5 5 5 6 6 6 7 7 10 10 5 5 10 10 5 5 7 7 3 3 12 12 4 4 13 13 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 10 10 5 5 5 5 6 6 6 6 9 9 9 9 9 9 5 5 5 5 7 7 7 7 10 10 10 10 8 8 8 8 8 8 8 8 2 4 4 11 4 11 8 12 8 12 15 16 17 15 16 17 3 11 3 11 8 13 8 13 1 2 1 2 7 14 7 14 6 14 6 14 -0.0329 -179.9676 -0.0094 -179.6933 179.9547 0.2709 0.0001 179.6727 -179.964 -0.2915 39.0401 158.4075 -81.1654 -140.9944 -21.6271 98.8 0.0044 179.6597 -179.9913 -0.336 0.0096 -179.9848 -179.9948 0.0109 -0.057 -179.989 179.9475 0.0155 0.0139 179.9153 -179.6438 0.2576 -0.0185 -179.9199 179.976 0.0746 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 92 108 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 18 18 18 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= 2926 NPrTT= 15112 LenC2= 2809 LenP2D= 10263. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 1.48D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00864 0.01386 0.01840 0.01975 0.02192 0.02195 0.02212 0.02228 0.02282 0.02344 0.02372 0.02419 0.05945 0.07594 0.07614 0.13892 0.15713 0.16000 0.16000 0.16000 0.16021 0.16273 0.17030 0.21646 0.22066 0.23682 0.23940 0.24811 0.24997 0.26606 0.34398 0.34413 0.34463 0.35143 0.35338 0.35514 0.35612 0.36136 0.38936 0.43521 0.44741 0.46892 0.48300 0.49810 0.52547 0.54508 0.56340 0.80506 RFO step: Lambda=-3.84738785D-08. 1 2 0.00048600 0.00000028 0.00000045 0.00000036 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.62001 1.88124 2.35246 2.59734 2.60356 2.83369 2.65482 2.67733 2.84314 2.06364 2.65101 2.06340 2.66802 2.06902 2.06378 2.07883 2.07738 2.08272 1.94958 2.10955 2.07868 2.09467 2.08705 2.11692 2.07921 2.10119 2.05963 2.12236 2.10385 2.03910 2.14023 2.07791 2.07805 2.12723 2.08681 2.07739 2.11898 1.90989 1.91180 1.91004 1.90226 1.91661 1.91319 2.19021 1.93658 2.15640 0.00015 3.14138 0.00080 -3.14004 3.11677 -0.02407 -0.00102 3.14010 -3.11676 0.02436 0.69170 2.77611 -1.40920 -2.47529 -0.39089 1.70699 0.00038 3.14119 3.13977 -0.00260 -0.00132 3.13896 -3.14076 -0.00048 0.00086 -3.14108 3.14026 -0.00168 0.00005 -3.13894 -3.14104 0.00316 0.00111 3.14003 -3.13914 -0.00021 0.00006 -0.00002 -0.00007 0.00000 -0.00004 -0.00001 0.00002 0.00001 0.00002 0.00000 0.00004 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00003 0.00003 0.00000 -0.00003 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -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 -0.00001 -0.00005 -0.00004 -0.00003 -0.00003 0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00003 0.00000 -0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00004 -0.00001 0.00004 -0.00003 0.00002 0.00001 -0.00003 -0.00003 0.00000 0.00002 0.00004 0.00003 0.00003 -0.00005 -0.00002 -0.00002 0.00002 -0.00006 0.00005 0.00004 -0.00004 -0.00003 -0.00003 -0.00001 0.00000 0.00004 0.00003 0.00001 0.00001 -0.00012 -0.00015 -0.00014 -0.00009 -0.00012 -0.00011 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 0.00002 0.00001 -0.00007 0.00002 -0.00006 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00002 0.00014 -0.00001 -0.00007 0.00002 -0.00006 -0.00003 0.00004 0.00002 0.00007 0.00000 0.00008 0.00001 0.00004 0.00003 0.00000 0.00003 0.00005 0.00002 0.00023 0.00009 0.00001 -0.00010 -0.00007 0.00010 -0.00003 -0.00001 -0.00001 0.00003 -0.00004 0.00012 -0.00008 0.00009 0.00002 -0.00011 -0.00005 0.00002 0.00002 -0.00005 -0.00005 -0.00004 0.00001 0.00004 0.00008 -0.00003 0.00001 0.00003 0.00001 0.00002 0.00001 0.00001 -0.00005 -0.00005 0.00000 0.00000 0.00006 0.00007 -0.00109 -0.00114 -0.00109 -0.00115 -0.00120 -0.00115 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00005 0.00002 0.00005 -0.00018 -0.00017 -0.00018 -0.00017 0.00000 0.00003 -0.00001 0.00002 -0.00001 -0.00004 -0.00004 -0.00007 0.00012 -0.00006 -0.00012 -0.00001 -0.00009 -0.00001 0.00003 0.00002 0.00005 -0.00002 0.00009 0.00000 0.00004 0.00002 -0.00001 0.00002 0.00003 0.00001 0.00023 0.00012 0.00002 -0.00014 -0.00008 0.00011 -0.00003 -0.00002 -0.00005 0.00007 -0.00005 0.00016 -0.00011 0.00011 0.00004 -0.00014 -0.00007 0.00002 0.00005 -0.00001 -0.00002 -0.00001 -0.00004 0.00002 0.00006 -0.00002 -0.00006 0.00008 0.00005 -0.00002 -0.00002 -0.00001 -0.00006 -0.00005 0.00004 0.00004 0.00007 0.00007 -0.00121 -0.00128 -0.00122 -0.00125 -0.00132 -0.00126 -0.00002 -0.00003 -0.00001 -0.00002 0.00005 0.00008 0.00004 0.00007 -0.00017 -0.00024 -0.00016 -0.00023 -0.00001 0.00001 -0.00001 0.00001 -0.00003 -0.00006 -0.00006 -0.00009 2.62013 1.88117 2.35234 2.59733 2.60347 2.83368 2.65485 2.67736 2.84320 2.06363 2.65111 2.06340 2.66807 2.06904 2.06377 2.07886 2.07741 2.08273 1.94981 2.10968 2.07869 2.09453 2.08697 2.11704 2.07918 2.10117 2.05959 2.12243 2.10380 2.03926 2.14012 2.07801 2.07808 2.12709 2.08674 2.07742 2.11903 1.90988 1.91177 1.91003 1.90222 1.91663 1.91325 2.19020 1.93652 2.15647 0.00020 3.14137 0.00078 -3.14005 3.11671 -0.02412 -0.00098 3.14013 -3.11668 0.02444 0.69049 2.77482 -1.41042 -2.47654 -0.39220 1.70574 0.00036 3.14116 3.13976 -0.00262 -0.00128 3.13904 -3.14072 -0.00041 0.00069 -3.14132 3.14010 -0.00191 0.00004 -3.13892 -3.14105 0.00317 0.00108 3.13998 -3.13920 -0.00030 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000016 0.002183 0.000486 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.413503e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 3 3 3 4 4 4 5 6 6 7 7 8 9 9 9 10 18 10 5 6 9 5 7 10 11 8 12 8 13 14 15 16 17 1.3864 0.9955 1.2449 1.3745 1.3777 1.4995 1.4049 1.4168 1.5045 1.092 1.4029 1.0919 1.4119 1.0949 1.0921 1.1001 1.0993 1.1021 -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 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 10 5 5 6 5 5 7 3 3 4 3 3 8 4 4 8 6 6 7 3 3 3 15 15 16 1 1 2 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 18 6 9 9 7 10 10 4 11 11 8 12 12 8 13 13 7 14 14 15 16 17 16 17 17 2 4 4 111.703 120.8686 119.0994 120.0157 119.5793 121.2908 119.1298 120.3894 118.0083 121.6022 120.5419 116.832 122.626 119.0553 119.0632 121.8815 119.5655 119.0259 121.4085 109.4288 109.5378 109.4374 108.9914 109.8134 109.6177 125.4899 110.9577 123.5524 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 6 6 9 9 5 5 9 9 5 5 5 6 6 6 7 7 10 10 5 5 10 10 5 5 7 7 3 3 12 12 4 4 13 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 10 10 5 5 5 5 6 6 6 6 9 9 9 9 9 9 5 5 5 5 7 7 7 7 10 10 10 10 8 8 8 8 8 8 8 2 4 4 11 4 11 8 12 8 12 15 16 17 15 16 17 3 11 3 11 8 13 8 13 1 2 1 2 7 14 7 14 6 14 6 0.0086 179.9881 0.046 -179.9109 178.5778 -1.3791 -0.0586 179.9143 -178.577 1.3958 39.6315 159.0592 -80.7411 -141.8239 -22.3962 97.8035 0.0218 179.9771 179.8958 -0.1489 -0.0757 179.8493 -179.9525 -0.0275 0.0493 -179.9708 179.9238 -0.0962 0.0028 -179.8479 -179.9684 0.1809 0.0636 179.9106 -179.8592 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 130.0804 AuxInfo=1/0/N:9,8,7,6,5,4,10,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:18OO1NC3C3C3C3C3CC3HHHHHHHH/rB:;;;s3s4;s3;s4;s6s7;s3;s1s2s4;s5;s6;s7;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.272938 0.000000 4.020168 4.750766 0.000000 2.341448 2.392523 2.363161 0.000000 2.680213 3.621351 1.340065 1.387466 0.000000 4.880473 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13225 0.85949 0.94784 0.87562 1.13446 1.08717 1.26128 0.34027 0.28386 0.50120 1.13255 0.85909 0.98145 0.85988 1.16636 1.21359 0.99062 0.28146 0.35245 0.34769 1.15920 0.83095 0.85233 0.62313 1.03450 1.03514 1.03885 0.02332 0.03802 0.36878 1.17428 0.81387 0.76709 0.40274 0.92780 0.94006 0.78538 -0.07881 -0.21573 0.21383 1.17435 0.81393 0.77000 0.52654 0.84203 1.01768 0.74684 0.03493 0.14617 0.15267 1.17437 0.81411 0.77649 0.45539 1.00429 0.84857 0.75203 0.13155 0.02603 0.16944 1.17443 0.81392 0.76998 0.55231 0.96620 0.96308 0.67579 0.06659 0.08827 0.16179 1.17436 0.81409 0.76343 0.52309 0.92325 0.97652 0.73604 -0.08211 0.12088 0.19684 1.17419 0.81430 0.74249 0.72153 0.86990 0.85240 0.99934 0.11204 0.10045 0.20147 1.17448 0.81392 0.80690 0.16121 0.92865 0.81388 0.76150 0.13264 0.08261 0.15779 0.50551 0.16439 0.51008 0.18975 0.50408 0.16677 0.50693 0.19722 0.50778 0.21467 0.50856 0.22694 0.50650 0.19753 0.46519 0.10698 -6.4523 1.6919 0.0406 6.6705 -30.8935 -38.6465 -56.4052 4.7154 -0.0545 -0.0042 11.0882 3.3353 -14.4235 4.7154 -0.0545 -0.0042 -36.7519 -14.0013 0.9638 -7.9634 38.9337 -0.4903 4.2589 0.9223 -0.4629 -0.2975 -1019.1663 -429.9736 -59.0669 110.5856 4.4217 21.9780 -2.6689 -2.8263 1.8132 -210.6954 -218.3199 -100.3786 1.0450 -0.0920 -3.9640 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:9,8,7,6,5,4,10,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:18OO1NC3C3C3C3C3CC3HHHHHHHH/rB:;;;s3s4;s3;s4;s6s7;s3;s1s2s4;s5;s6;s7;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.340075 0.000000 4.106010 4.834481 0.000000 2.382862 2.425620 2.411723 0.000000 2.731718 3.680751 1.374453 1.404873 0.000000 4.968215 5.088550 1.377744 2.792176 2.393835 0.000000 3.694493 2.889181 2.799923 1.416783 2.438437 2.432262 0.000000 4.819688 4.298673 2.414650 2.437933 2.795968 1.402855 1.411858 0.000000 4.996207 6.149667 1.499527 3.779007 2.478380 2.492730 4.299208 3.788423 0.000000 1.386448 1.244866 3.796168 1.504526 2.536310 4.296688 2.519156 3.811920 5.013147 0.000000 2.398907 4.022848 2.119279 2.184963 1.092032 3.367194 3.440754 3.887379 2.639463 2.781367 0.000000 6.014101 6.170665 2.109148 3.882669 3.357807 1.091905 3.440744 2.193626 2.640827 5.387122 4.225082 0.000000 4.056567 2.567507 3.894542 2.170970 3.424618 3.437578 1.094879 2.196585 5.393741 2.704729 4.342292 4.371408 0.000000 5.815034 4.993887 3.393843 3.440235 3.887543 2.155788 2.189316 1.092104 4.647880 4.705171 4.978507 2.521703 2.559268 0.000000 4.787470 6.244850 2.134516 4.021837 2.649532 3.312325 4.784546 4.494011 1.100071 5.048975 2.432034 3.571462 5.854407 5.421198 0.000000 5.974569 6.943787 2.135324 4.530316 3.356923 2.597323 4.788481 3.989284 1.099301 5.869219 3.662580 2.301681 5.867341 4.659087 1.790447 0.000000 5.244964 6.490938 2.136166 4.200219 2.923294 3.061137 4.766788 4.298797 1.102127 5.349044 2.945538 3.162253 5.837794 5.137132 1.801877 1.799083 0.000000 0.995509 2.478886 5.101426 3.268815 3.727059 5.937119 4.479006 5.696696 5.965440 1.983450 3.341803 6.993186 4.662960 6.648095 5.701820 6.953946 6.180865 0.000000 2.5223535 0.9446441 0.6903517 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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 2926 NPrTT= 15112 LenC2= 2800 LenP2D= 10192. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 1.62D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -475.722715431285 -475.091475208411 0.631240222875 -475.638315738889 -0.546840530478 -475.885209877683 -0.246894138794 -475.898808593463 -0.013598715780 -475.904483893374 -0.005675299911 -475.906457595500 -0.001973702126 -475.906838538191 -0.000380942691 -475.906954174573 -0.000115636382 -475.906963627298 -0.000009452725 -475.906983813449 -0.000020186151 -475.906983054152 0.000000759297 -475.906984099294 -0.000001045142 -475.906984087801 0.000000011494 -475.906984110442 -0.000000022642 -475.906984115082 -0.000000004640 -475.906984115272 -0.000000000191 -475.906984115272 0.000000000001 -475.906984115 18 4.744575866923e+02 -2.115619498932e+03 6.565398370110e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24056889. IVT= 60346 IEndB= 60346 NGot= 939524096 MDV= 916435460 LenX= 916435460 LenY= 916421563 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.53851705e+00 6.65641613e-01 1.59640098e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.014420414 0.020803766 0.000033580 0.010357006 -0.020929441 0.000071228 -0.012847551 0.007273749 -0.004538155 -0.008169205 0.004636639 0.000589862 0.012115770 0.013644245 0.000532113 -0.012750772 -0.026108787 0.000526928 0.007892936 -0.019745584 -0.000155366 -0.005470882 -0.009222203 0.000668829 -0.008703825 0.012525379 0.000739184 0.023830755 0.003864842 -0.000177218 0.007497455 0.004466671 -0.000322273 -0.005549159 -0.000607624 -0.000301194 0.007369937 -0.000553000 -0.000147557 -0.003385533 -0.003838242 -0.000110159 -0.000966424 0.005019803 -0.001061025 -0.003749982 -0.000058646 -0.000282658 -0.004519255 0.005910739 0.003928747 0.011469141 0.002917693 0.000005133 0.026108787 0.009144210 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -475.916192128139 -475.916227751366 -0.000035623227 -475.916219052700 0.000008698666 -475.916228707001 -0.000009654301 -475.916229020619 -0.000000313618 -475.916229050410 -0.000000029791 -475.916229051061 -0.000000000651 -475.916229051124 -0.000000000062 -475.916229051130 -0.000000000006 -475.916229051129 0.000000000000 -475.916229051 10 4.737405282499e+02 -2.096657985264e+03 6.476406841740e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24055625. IVT= 60346 IEndB= 60346 NGot= 939524096 MDV= 916435460 LenX= 916435460 LenY= 916421563 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= 6786 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 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 -18.963412 -18.921527 -14.295462 -10.198727 -10.160465 -10.159348 -10.129963 -10.122146 -10.117774 -10.117200 -1.171706 -1.127748 -1.095420 -0.959760 -0.920668 -0.853648 -0.818804 -0.776964 -0.729830 -0.680594 -0.663833 -0.628775 -0.619528 -0.614279 -0.599915 -0.561816 -0.560956 -0.546778 -0.539784 -0.528778 -0.522648 -0.487266 -0.463175 -0.446632 -0.427160 -0.389360 -0.286981 -0.269905 -0.186730 -0.120612 -0.100803 -0.099138 -0.073083 -0.063491 -0.045020 -0.038526 -0.028394 -0.020622 -0.002720 0.007689 0.023657 0.043995 0.054045 0.062132 0.074251 0.085032 0.096405 0.101413 0.126575 0.135163 0.141976 0.161418 0.166728 0.178479 0.184424 0.196846 0.209719 0.212530 0.218272 0.243753 0.247080 0.275607 0.302010 0.308862 0.324697 0.378221 0.418396 0.425526 0.426248 0.449577 0.477422 0.508662 0.512197 0.601799 0.635416 0.652136 0.666245 0.678575 0.697666 0.727836 0.766614 0.773827 0.806290 0.818598 0.871115 0.898146 0.906300 0.926132 0.986970 1.004104 1.057384 1.148842 1.181087 1.289755 1.439366 1.568515 22.086603 22.265688 22.344090 22.360710 22.391085 22.462884 22.526434 31.240824 41.307877 41.385584 29.115921 29.116642 22.045875 15.956494 15.955516 15.953971 15.953257 15.954361 15.956473 15.954569 2.518739 1.929076 2.842580 1.625192 1.710704 1.594483 1.690506 1.572114 1.840376 1.316757 1.492824 1.627129 1.183971 1.500314 1.231558 1.486108 2.296200 1.160787 1.580782 1.276744 1.453251 2.363865 1.401428 1.337170 2.389256 2.485274 1.685728 1.692356 2.068037 1.665517 2.017115 1.674763 1.253555 1.637688 1.331142 1.618754 1.511389 1.269617 1.671421 1.699234 1.680720 1.441198 1.519143 1.459071 1.613818 1.178449 1.685819 1.491324 1.266748 1.924451 1.384962 1.823175 2.261705 1.362889 1.320031 2.214987 1.793116 2.186596 1.729072 1.467107 2.000273 2.479184 1.552865 2.227408 1.889423 2.398281 3.040804 2.422423 2.599669 1.955677 2.390280 2.162694 2.537487 2.600660 2.610207 2.611301 2.695759 3.076146 3.052290 2.647967 2.831667 2.965875 2.726233 2.886466 2.526482 2.885117 2.683333 2.815210 2.588694 2.544568 2.743334 3.001524 3.204582 3.400173 4.810375 5.146215 57.407859 57.406923 57.396600 57.395218 57.399323 57.396233 57.385830 80.071348 105.853481 105.841671 4.737405282499D+02 PT410.600S 2017-04-14T02:46:57.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N C C C C C C C H H H H H H H H 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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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13232 0.85943 0.95067 0.88874 1.12736 1.06836 1.26150 0.34827 0.28855 0.50540 1.13259 0.85906 0.98421 0.86268 1.18114 1.18387 0.99347 0.29525 0.33628 0.35182 1.15930 0.83095 0.84819 0.67505 1.01183 1.01248 1.03256 0.05012 0.06105 0.37594 1.17436 0.81394 0.76331 0.45488 0.90893 0.92615 0.77364 -0.07828 -0.21074 0.22017 1.17442 0.81397 0.76941 0.54797 0.82667 1.00929 0.73806 0.02730 0.14340 0.16125 1.17445 0.81414 0.77773 0.47298 0.99576 0.82767 0.74510 0.12544 0.01793 0.17824 1.17448 0.81395 0.77067 0.56996 0.95821 0.95088 0.66693 0.06075 0.07972 0.16710 1.17440 0.81412 0.76335 0.53407 0.91335 0.96777 0.73421 -0.08159 0.11843 0.20239 1.17426 0.81434 0.74213 0.72816 0.85673 0.84077 0.99413 0.11594 0.10606 0.20452 1.17456 0.81396 0.80559 0.20047 0.91048 0.80563 0.74729 0.13328 0.07365 0.16053 0.50039 0.16805 0.50596 0.19802 0.49963 0.17615 0.50355 0.20543 0.50478 0.21609 0.50603 0.22858 0.50242 0.20111 0.45928 0.11290 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N C C C C C C C H H H H H H H H -0.430606 -0.180373 -0.057482 0.253637 -0.211751 -0.129443 -0.212667 -0.140494 -0.577031 0.174553 0.331561 0.296029 0.324227 0.291019 0.279134 0.265389 0.296476 0.427821 1.00000 -2.45845826e+00 7.09449792e-01 1.36929754e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.2488 1.8032 0.0348 6.5039 -29.0985 -38.0474 -57.0042 4.7663 -0.1325 0.0480 12.2849 3.3360 -15.6209 4.7663 -0.1325 0.0480 -37.6141 -11.2032 1.1586 -9.4757 42.4212 -0.3705 4.1716 1.4284 -0.3046 -0.5385 -1037.1855 -444.8474 -60.2890 118.3784 2.7198 25.6823 -2.4935 -3.5759 2.2045 -212.1231 -227.2749 -104.4170 2.2525 -0.7202 -2.9196 0 -475.9162291 2.649E-9 3.076E-5 9.1335198,2.4802046,-11.6137244,3.5436133,-0.0984994,0.0357092 C01 [X(C7H8N1O2)] -2.4505197 0.5778114 0.0147096 @ 0.000041126 0.000051871 -0.000000673 -0.000044816 0.000059423 0.000004026 0.000021952 -0.000047325 -0.000003961 0.000016921 0.000018506 0.000001923 -0.000015976 0.000014870 -0.000010367 -0.000040797 0.000099340 0.000013620 0.000007528 0.000035086 -0.000004071 0.000009440 -0.000067055 0.000003265 -0.000003399 -0.000016970 0.000016106 0.000048967 -0.000117731 -0.000006992 -0.000009600 -0.000000489 -0.000000287 0.000003399 -0.000023454 -0.000000244 0.000000553 -0.000010928 0.000003319 0.000005816 -0.000000250 -0.000001228 0.000001910 0.000005666 -0.000000732 -0.000007347 -0.000008906 -0.000019435 -0.000006673 -0.000009411 0.000006673 -0.000029004 0.000017757 -0.000000944 130.0804 AuxInfo=1/0/N:9,8,7,6,5,4,10,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:18OO1NC3C3C3C3C3CC3HHHHHHHH/rB:;;;s3s4;s3;s4;s6s7;s3;s1s2s4;s5;s6;s7;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000005571 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C7H8NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 130.0804 1 1 AuxInfo=1/0/N:9,8,7,6,5,4,10,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:18OO1NC3C3C3C3C3CC3HHHHHHHH/rB:;;;s3s4;s3;s4;s6s7;s3;s1s2s4;s5;s6;s7;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23949.inp" -scrdir="/scratch/" chk=000005571-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 000005571 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 14 12 12 12 12 12 12 12 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 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 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 (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| 0.000131 0.000033 0.102324 0.026768 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.040100e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 499.3605365788 116 272 116 36 36 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:9,8,7,6,5,4,10,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:18OO1NC3C3C3C3C3CC3HHHHHHHH/rB:;;;s3s4;s3;s4;s6s7;s3;s1s2s4;s5;s6;s7;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.340075 0.000000 4.106010 4.834481 0.000000 2.382862 2.425620 2.411723 0.000000 2.731718 3.680751 1.374453 1.404872 0.000000 4.968215 5.088551 1.377744 2.792177 2.393835 0.000000 3.694493 2.889181 2.799924 1.416784 2.438437 2.432263 0.000000 4.819687 4.298673 2.414649 2.437933 2.795967 1.402855 1.411857 0.000000 4.996207 6.149667 1.499527 3.779007 2.478380 2.492730 4.299208 3.788424 0.000000 1.386448 1.244866 3.796167 1.504525 2.536309 4.296688 2.519156 3.811920 5.013146 0.000000 2.398907 4.022849 2.119279 2.184963 1.092032 3.367195 3.440754 3.887379 2.639463 2.781366 0.000000 6.014102 6.170665 2.109148 3.882670 3.357807 1.091905 3.440745 2.193626 2.640828 5.387122 4.225083 0.000000 4.056566 2.567507 3.894542 2.170970 3.424617 3.437578 1.094878 2.196585 5.393741 2.704729 4.342292 4.371408 0.000000 5.815033 4.993887 3.393842 3.440235 3.887542 2.155787 2.189316 1.092103 4.647879 4.705171 4.978507 2.521703 2.559268 0.000000 4.787470 6.244850 2.134517 4.021837 2.649532 3.312326 4.784547 4.494012 1.100071 5.048975 2.432033 3.571463 5.854407 5.421198 0.000000 5.974569 6.943787 2.135324 4.530316 3.356923 2.597323 4.788481 3.989284 1.099300 5.869218 3.662580 2.301682 5.867340 4.659087 1.790447 0.000000 5.244965 6.490938 2.136166 4.200219 2.923295 3.061138 4.766789 4.298797 1.102127 5.349044 2.945538 3.162253 5.837795 5.137132 1.801877 1.799082 0.000000 0.995509 2.478887 5.101426 3.268815 3.727059 5.937119 4.479006 5.696696 5.965439 1.983451 3.341802 6.993187 4.662960 6.648095 5.701820 6.953945 6.180865 0.000000 C7H8NO2(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:9,8,7,6,5,4,10,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:18OO1NC3C3C3C3C3CC3HHHHHHHH/rB:;;;s3s4;s3;s4;s6s7;s3;s1s2s4;s5;s6;s7;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;; 2.5223534 0.9446441 0.6903517 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= 2926 NPrTT= 15112 LenC2= 2800 LenP2D= 10192. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 1.62D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -475.729217060037 -475.091872907718 0.637344152319 -475.614313261402 -0.522440353683 -475.887681872105 -0.273368610704 -475.904785080886 -0.017103208781 -475.913014751947 -0.008229671061 -475.915664823503 -0.002650071556 -475.916123268177 -0.000458444674 -475.916222416240 -0.000099148062 -475.916231012807 -0.000008596567 -475.916237123640 -0.000006110834 -475.916236460413 0.000000663227 -475.916237360056 -0.000000899643 -475.916237374406 -0.000000014350 -475.916237389727 -0.000000015321 -475.916237391520 -0.000000001793 -475.916237391774 -0.000000000254 -475.916237391787 -0.000000000013 -475.916237392 18 4.737405080458e+02 -2.096657934070e+03 6.476406520539e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24055817. IVT= 60538 IEndB= 60538 NGot= 939524096 MDV= 916435268 LenX= 916435268 LenY= 916421371 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= 6786 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24049841. 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.05D-15 1.75D-09 XBig12= 2.28D+02 8.65D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.05D-15 1.75D-09 XBig12= 8.28D+01 2.02D+00. 54 vectors produced by pass 2 Test12= 5.05D-15 1.75D-09 XBig12= 3.89D-01 1.42D-01. 54 vectors produced by pass 3 Test12= 5.05D-15 1.75D-09 XBig12= 1.29D-04 1.18D-03. 36 vectors produced by pass 4 Test12= 5.05D-15 1.75D-09 XBig12= 1.46D-08 2.91D-05. 6 vectors produced by pass 5 Test12= 5.05D-15 1.75D-09 XBig12= 2.72D-12 3.65D-07. 1 vectors produced by pass 6 Test12= 5.05D-15 1.75D-09 XBig12= 4.37D-16 1.86D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 259 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 112.853 -1.614 94.686 0.357 -0.283 37.795 214.162 -17.039 203.017 0.403 -0.292 55.161 (Enter /mnt/data/applications/G09/g09/l716.exe) PT435S 2017-04-14T02:48:55.000+02:00 -18.96341 -18.92152 -14.29546 -10.19873 -10.16047 -10.15935 -10.12996 -10.12215 -10.11777 -10.11720 -1.17170 -1.12775 -1.09542 -0.95976 -0.92067 -0.85365 -0.81880 -0.77696 -0.72983 -0.68060 -0.66383 -0.62878 -0.61953 -0.61428 -0.59991 -0.56182 -0.56095 -0.54678 -0.53979 -0.52878 -0.52265 -0.48726 -0.46318 -0.44663 -0.42716 -0.38936 -0.28698 -0.26990 -0.18673 -0.12062 -0.10080 -0.09914 -0.07308 -0.06349 -0.04502 -0.03853 -0.02839 -0.02062 -0.00272 0.00769 0.02366 0.04399 0.05405 0.06213 0.07425 0.08503 0.09640 0.10141 0.12657 0.13516 0.14198 0.16140 0.16673 0.17848 0.18442 0.19685 0.20972 0.21253 0.21827 0.24375 0.24708 0.27561 0.30201 0.30886 0.32470 0.37822 0.41840 0.42552 0.42625 0.44958 0.47743 0.50867 0.51220 0.60179 0.63542 0.65214 0.66625 0.67858 0.69767 0.72784 0.76661 0.77382 0.80629 0.81859 0.87111 0.89815 0.90630 0.92613 0.98696 1.00410 1.05738 1.14884 1.18108 1.28975 1.43936 1.56852 22.08660 22.26569 22.34409 22.36071 22.39108 22.46288 22.52643 31.24082 41.30788 41.38559 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N C C C C C C C H H H H H H H H -0.430599 -0.180377 -0.057502 0.253618 -0.211692 -0.129448 -0.212685 -0.140494 -0.577011 0.174556 0.331546 0.296032 0.324229 0.291023 0.279129 0.265384 0.296470 0.427819 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O N C C C C C C C -0.002780 -0.180377 -0.057502 0.253618 0.119854 0.166584 0.111545 0.150530 0.263972 0.174556 1.00000 2.46440077e+00 -5.15480701e-01 1.72333640e-02 1.12852536e+02 -1.61417553e+00 9.46864155e+01 3.56790586e-01 -2.83392820e-01 3.77949209e+01 -47.5071 -0.0006 0.0002 0.0004 2.9028 10.5057 12.3175 64.7307 154.3479 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 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 -47.3407 64.7198 154.3439 171.2120 204.2926 346.2327 375.1831 410.1117 463.8378 487.3765 534.6027 610.9283 629.1712 678.7278 717.1200 719.9726 835.8186 883.8744 948.4933 966.8377 1017.4754 1028.1773 1036.6760 1063.6173 1124.3186 1130.1234 1142.7132 1193.1720 1206.9556 1317.6594 1337.3831 1358.4214 1423.1950 1449.7164 1465.7339 1480.1267 1492.6502 1583.0784 1622.8785 1664.6463 3026.7356 3134.2646 3152.3854 3172.4979 3192.8791 3200.1065 3209.6705 3530.8970 1.0264 8.0097 4.3240 5.0111 3.1286 4.8423 4.7413 2.8961 3.7113 4.9152 5.3786 4.8101 1.2852 2.4820 5.7746 3.2675 1.4762 4.9178 1.4973 1.3416 5.7177 1.3828 3.3481 1.6725 1.3701 1.4118 1.5310 2.3741 1.3016 1.4122 2.6446 4.5910 1.3633 1.5973 1.1918 1.1941 1.9456 5.7718 5.6606 10.0350 1.0338 1.1036 1.1046 1.0937 1.0929 1.0961 1.1016 1.0651 0.0014 0.0198 0.0607 0.0865 0.0769 0.3420 0.3932 0.2870 0.4704 0.6879 0.9057 1.0577 0.2997 0.6737 1.7497 0.9979 0.6076 2.2636 0.7937 0.7389 3.4875 0.8613 2.1200 1.1148 1.0204 1.0624 1.1778 1.9914 1.1171 1.4447 2.7869 4.9915 1.6270 1.9779 1.5086 1.5413 2.5540 8.5224 8.7839 16.3837 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