Gaussian 09 GINC-KIMIK2122 CBGUSER 000151902 EM64L-G09RevD.01 2-Sep-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 164.11979999999994 0 1 AuxInfo=1/0/N:10,8,9,12,5,6,11,13,4,7,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1/rA:21O1NN2C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;s4;s4;s1s2;s5;s6;s8s9;s7;s11;s3s12;s5;s6;s8;s9;s11;s10;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28116.inp" -scrdir="/scratch/" chk=000151902.chk nprocshared=8 mem=21GB #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 000151902 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 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 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 1 2 2 2 3 4 4 5 5 6 6 7 8 8 9 9 10 11 11 12 12 13 7 3 4 7 13 5 6 8 14 9 15 11 10 16 10 17 19 12 18 13 20 21 1.2302 1.3756 1.4436 1.3999 1.2883 1.395 1.395 1.3949 1.0853 1.3949 1.0867 1.485 1.3947 1.0862 1.3949 1.0862 1.086 1.3284 1.0845 1.4579 1.0803 1.1019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 2 5 4 4 8 4 4 9 1 1 2 5 5 10 6 6 10 8 8 9 7 7 12 11 11 13 3 3 12 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 4 7 7 13 5 6 6 8 14 14 9 15 15 2 11 11 10 16 16 10 17 17 9 19 19 12 18 18 13 20 20 12 21 21 113.3027 121.8126 124.8821 118.3872 119.9924 120.0085 119.9991 120.0025 122.1476 117.8136 119.9879 121.8549 118.1509 127.1184 116.2305 116.6462 119.9996 120.0239 119.9745 120.0101 120.02 119.9696 120.0008 120.0028 119.9964 121.3372 117.8015 120.86 115.4171 123.8777 120.705 126.3401 118.5293 115.1303 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 4 7 3 3 7 7 3 3 4 4 2 2 2 2 6 6 2 2 5 5 4 4 14 14 4 4 15 15 1 1 2 2 5 5 16 16 6 6 17 17 7 7 18 18 11 11 20 20 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 3 3 4 4 4 4 7 7 7 7 13 13 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 5 6 5 6 1 11 1 11 12 21 8 14 8 14 9 15 9 15 10 16 10 16 10 17 10 17 12 18 12 18 9 19 9 19 8 19 8 19 13 20 13 20 3 21 3 21 178.6699 -1.8861 -150.5792 29.3935 29.9967 -150.0306 -176.2327 2.9214 3.1449 -177.701 -0.2532 179.9403 179.9788 2.221 0.0061 -177.7517 -179.9732 0.957 -0.0005 -179.0703 -0.0072 -179.499 177.8464 -1.6453 -0.0039 -179.8155 179.1 -0.7116 177.2677 -2.3309 -1.9804 178.421 0.0028 -179.9223 179.4948 -0.4303 0.0028 179.9279 179.8145 -0.2605 0.0898 -179.7485 179.6761 -0.1621 1.1236 -179.0642 -179.0326 0.7796 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 126 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 21 21 21 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= 4465 NPrTT= 23302 LenC2= 4201 LenP2D= 14891. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 8.35D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.01144 0.01580 0.01736 0.01882 0.01900 0.02104 0.02126 0.02156 0.02157 0.02158 0.02161 0.02165 0.02169 0.02217 0.02310 0.02499 0.04369 0.13502 0.14989 0.15955 0.16000 0.16003 0.16008 0.16072 0.16391 0.20094 0.21942 0.22029 0.22089 0.23985 0.24235 0.24942 0.26307 0.30840 0.32813 0.33661 0.35211 0.35256 0.35275 0.35344 0.35391 0.35645 0.36066 0.39031 0.41501 0.42066 0.43925 0.45777 0.46342 0.46504 0.47633 0.49772 0.58678 0.60940 0.68867 0.86060 RFO step: Lambda=-1.45040250D-07. 1 2 3 0.00244448 0.00000262 0.00000000 0.00000164 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.39593 2.61854 2.75473 2.75806 2.52251 2.68282 2.68434 2.66978 2.05818 2.66093 2.06242 2.76148 2.66752 2.07013 2.67396 2.07030 2.06999 2.60921 2.06647 2.71240 2.06791 2.06639 1.97801 2.15735 2.14741 2.07095 2.12699 2.06426 2.09181 2.08298 2.09856 2.10145 2.09400 2.08009 2.10904 2.14239 2.15197 1.98882 2.11340 2.07326 2.09652 2.10439 2.08141 2.09738 2.07978 2.10226 2.10114 2.13150 2.00891 2.14278 2.06119 2.12611 2.09588 2.15653 1.99759 2.12906 -3.11563 -0.00435 -2.81532 0.30942 0.35639 -2.80205 -3.14004 -0.00061 -0.03165 3.10777 0.00400 -3.13455 3.12368 -0.03910 -0.00080 3.11960 -3.12761 0.00314 -0.00252 3.12823 0.00336 -3.14100 -3.11701 0.02182 0.00336 -3.13606 -3.12721 0.01656 -3.13748 0.00378 0.00630 -3.13563 -0.00255 3.13592 -3.14134 -0.00287 -0.00084 -3.13931 3.13855 0.00009 -0.00685 3.13529 3.13510 -0.00594 0.00151 3.13983 -3.14063 -0.00230 0.00002 0.00004 -0.00006 -0.00015 0.00017 -0.00004 -0.00005 -0.00004 0.00000 -0.00003 0.00000 0.00001 -0.00003 -0.00002 -0.00003 -0.00002 -0.00002 -0.00001 -0.00004 -0.00006 -0.00003 0.00002 -0.00003 0.00002 0.00001 -0.00004 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00005 0.00004 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00005 -0.00006 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00018 0.00039 0.00004 -0.00056 0.00017 0.00002 -0.00001 -0.00007 -0.00002 -0.00008 -0.00006 0.00002 -0.00011 -0.00004 -0.00008 -0.00004 -0.00004 -0.00015 -0.00009 -0.00016 -0.00008 0.00006 -0.00015 -0.00025 0.00040 -0.00007 0.00000 0.00005 -0.00005 0.00002 -0.00017 0.00015 -0.00001 0.00003 -0.00002 0.00024 -0.00057 0.00033 0.00000 0.00004 -0.00003 0.00003 -0.00002 -0.00001 0.00001 -0.00003 0.00002 -0.00004 0.00011 -0.00006 -0.00010 0.00004 0.00006 0.00012 -0.00015 0.00002 -0.00042 -0.00005 -0.00297 -0.00291 -0.00332 -0.00326 0.00040 0.00028 0.00079 0.00067 -0.00022 0.00005 -0.00021 -0.00023 -0.00027 -0.00030 0.00007 0.00021 0.00013 0.00027 0.00016 0.00026 0.00019 0.00029 0.00011 0.00013 -0.00003 0.00000 -0.00038 -0.00035 -0.00026 -0.00024 0.00008 0.00007 -0.00002 -0.00003 -0.00021 -0.00021 -0.00024 -0.00023 0.00003 0.00000 0.00000 -0.00003 0.00023 -0.00005 0.00026 -0.00003 0.00000 -0.00006 -0.00005 -0.00012 0.00007 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00007 -0.00001 0.00000 0.00000 0.00000 -0.00009 0.00010 0.00000 -0.00002 0.00001 -0.00003 0.00002 -0.00001 -0.00003 0.00004 0.00000 0.00006 -0.00006 0.00004 0.00002 -0.00006 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00003 0.00016 -0.00019 -0.00001 -0.00009 0.00011 -0.00004 -0.00011 0.00016 -0.00038 0.00008 -0.00058 -0.00063 -0.00104 -0.00109 -0.00031 -0.00030 0.00019 0.00020 0.00031 -0.00051 0.00003 0.00005 0.00008 0.00010 0.00005 0.00010 0.00000 0.00006 -0.00008 -0.00007 -0.00009 -0.00008 -0.00009 0.00003 -0.00015 -0.00003 0.00015 0.00027 0.00014 0.00026 0.00000 0.00008 -0.00002 0.00007 0.00009 0.00001 -0.00003 -0.00011 0.00020 0.00019 0.00008 0.00006 -0.00046 0.00042 -0.00044 0.00044 0.00017 0.00033 -0.00001 -0.00068 0.00024 0.00001 -0.00003 -0.00008 0.00000 -0.00008 -0.00005 0.00002 -0.00009 -0.00004 -0.00007 -0.00005 -0.00004 -0.00007 -0.00011 -0.00015 -0.00008 0.00006 -0.00024 -0.00014 0.00040 -0.00008 0.00001 0.00002 -0.00003 0.00001 -0.00021 0.00019 -0.00001 0.00009 -0.00008 0.00028 -0.00056 0.00028 0.00000 0.00005 -0.00004 0.00002 0.00001 -0.00003 0.00001 -0.00002 0.00001 -0.00002 0.00027 -0.00025 -0.00011 -0.00006 0.00017 0.00008 -0.00026 0.00018 -0.00079 0.00003 -0.00356 -0.00354 -0.00436 -0.00435 0.00009 -0.00001 0.00098 0.00087 0.00009 -0.00046 -0.00017 -0.00019 -0.00018 -0.00020 0.00012 0.00031 0.00014 0.00032 0.00008 0.00019 0.00010 0.00021 0.00002 0.00016 -0.00017 -0.00003 -0.00023 -0.00008 -0.00012 0.00003 0.00007 0.00015 -0.00004 0.00003 -0.00012 -0.00020 -0.00026 -0.00034 0.00024 0.00019 0.00008 0.00003 -0.00023 0.00037 -0.00018 0.00041 2.39610 2.61887 2.75472 2.75738 2.52275 2.68283 2.68431 2.66970 2.05817 2.66085 2.06237 2.76151 2.66744 2.07009 2.67389 2.07025 2.06995 2.60913 2.06636 2.71225 2.06784 2.06645 1.97777 2.15721 2.14781 2.07087 2.12700 2.06428 2.09178 2.08299 2.09835 2.10164 2.09399 2.08018 2.10896 2.14267 2.15141 1.98910 2.11340 2.07331 2.09647 2.10441 2.08142 2.09735 2.07979 2.10224 2.10115 2.13148 2.00918 2.14252 2.06108 2.12606 2.09605 2.15661 1.99733 2.12924 -3.11642 -0.00432 -2.81887 0.30588 0.35203 -2.80640 -3.13995 -0.00063 -0.03067 3.10864 0.00409 -3.13501 3.12351 -0.03929 -0.00098 3.11940 -3.12749 0.00345 -0.00239 3.12856 0.00344 -3.14081 -3.11691 0.02203 0.00338 -3.13590 -3.12739 0.01652 -3.13771 0.00370 0.00617 -3.13561 -0.00247 3.13607 -3.14138 -0.00284 -0.00097 -3.13951 3.13829 -0.00025 -0.00662 3.13548 3.13518 -0.00591 0.00128 3.14020 -3.14081 -0.00189 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000172 0.000030 0.009686 0.002445 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.613102e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 2 2 3 4 4 5 5 6 6 7 8 8 9 9 10 11 11 12 12 13 7 3 4 7 13 5 6 8 14 9 15 11 10 16 10 17 19 12 18 13 20 21 1.2679 1.3857 1.4577 1.4595 1.3349 1.4197 1.4205 1.4128 1.0891 1.4081 1.0914 1.4613 1.4116 1.0955 1.415 1.0956 1.0954 1.3807 1.0935 1.4353 1.0943 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = -0.0001|-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 3 3 4 2 2 2 5 4 4 8 4 4 9 1 1 2 5 5 10 6 6 10 8 8 9 7 7 12 11 11 13 3 3 12 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 4 7 7 13 5 6 6 8 14 14 9 15 15 2 11 11 10 16 16 10 17 17 9 19 19 12 18 18 13 20 20 12 21 21 113.3314 123.6071 123.0375 118.6569 121.8676 118.2736 119.8518 119.3461 120.2386 120.4041 119.9774 119.1804 120.8393 122.7498 123.2989 113.9512 121.089 118.7892 120.1216 120.5726 119.256 120.1712 119.1627 120.4509 120.3862 122.1259 115.1021 122.772 118.0975 121.8174 120.0851 123.56 114.4536 121.9862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 4 7 3 3 7 7 3 3 4 4 2 2 2 2 6 6 2 2 5 5 4 4 14 14 4 4 15 15 1 1 2 2 5 5 16 16 6 6 17 17 7 7 18 18 11 11 20 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 3 3 4 4 4 4 7 7 7 7 13 13 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 5 6 5 6 1 11 1 11 12 21 8 14 8 14 9 15 9 15 10 16 10 16 10 17 10 17 12 18 12 18 9 19 9 19 8 19 8 19 13 20 13 20 3 21 3 -178.5123 -0.2492 -161.3059 17.7285 20.4197 -160.5459 -179.911 -0.0352 -1.8136 178.0622 0.229 -179.5966 178.9737 -2.2405 -0.0458 178.7399 -179.1991 0.18 -0.1446 179.2345 0.1924 -179.9661 -178.5913 1.2502 0.1926 -179.6827 -179.176 0.9486 -179.7642 0.2165 0.3608 -179.6585 -0.1459 179.6748 -179.9854 -0.1646 -0.0483 -179.8692 179.8259 0.005 -0.3926 179.6389 179.6281 -0.3404 0.0863 179.8992 -179.9446 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.11979999999994 AuxInfo=1/0/N:10,8,9,12,5,6,11,13,4,7,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1/rA:21O1NN2C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;s4;s4;s1s2;s5;s6;s8s9;s7;s11;s3s12;s5;s6;s8;s9;s11;s10;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.356251 0.000000 3.583222 1.375575 0.000000 2.975451 1.443593 2.355262 0.000000 2.935242 2.458283 3.595049 1.394958 0.000000 4.264680 2.458494 2.758162 1.394972 2.416140 0.000000 1.230235 1.399932 2.425339 2.520967 3.004628 3.719697 0.000000 4.208450 3.736590 4.728784 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13245 0.85922 0.97073 0.84485 1.31702 1.05859 1.02924 0.42378 0.22740 0.36833 1.15924 0.83089 0.83291 0.74605 0.98920 0.93921 1.13598 0.17668 0.06149 0.41419 1.15986 0.83012 0.90625 0.73965 1.07145 0.95222 0.86925 0.04712 0.07981 0.26313 1.17433 0.81405 0.76706 0.26806 0.78993 0.95935 0.84978 -0.14355 -0.12886 0.14850 1.17433 0.81405 0.75509 0.52393 0.93735 0.92370 0.78112 0.05541 0.15832 0.22457 1.17433 0.81405 0.75399 0.52790 0.93398 0.92246 0.78500 0.06695 0.17704 0.22398 1.17440 0.81415 0.79091 0.20669 0.91011 0.85430 0.78332 0.06836 0.08430 0.16029 1.17437 0.81410 0.75605 0.51838 0.92583 0.91976 0.78114 0.01026 0.11407 0.22112 1.17437 0.81412 0.75580 0.51256 0.92548 0.91941 0.78198 0.00493 0.10453 0.22485 1.17438 0.81413 0.75713 0.51720 0.94854 0.90015 0.77555 0.15259 -0.00052 0.20423 1.17440 0.81400 0.76351 0.52393 0.90811 0.96483 0.74747 0.11893 0.06907 0.21181 1.17440 0.81408 0.76229 0.49091 0.95049 0.92923 0.75002 0.12470 -0.04796 0.22252 1.17430 0.81425 0.76514 0.50554 0.88085 0.95936 0.79059 0.09321 0.15704 0.21478 0.51350 0.20493 0.51458 0.21431 0.51941 0.24430 0.51970 0.24516 0.51291 0.21114 0.52023 0.24425 0.51722 0.23107 0.51134 0.24828 1.3588 -2.2909 -0.6425 2.7400 -53.4532 -77.3895 -77.6983 -4.1696 -0.9876 -4.9505 16.0605 -7.8758 -8.1847 -4.1696 -0.9876 -4.9505 28.2413 -19.5463 1.2785 -6.8422 -7.3132 -2.2580 3.2268 1.4371 -4.6640 8.0749 -2047.3373 -694.6101 -128.5816 -13.7660 -6.9937 -29.4296 -18.7649 2.5417 7.8230 -460.3253 -470.2695 -135.4046 -11.0282 -8.0063 1.4337 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11979999999994 AuxInfo=1/0/N:10,8,9,12,5,6,11,13,4,7,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1/rA:21O1NN2C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;s4;s4;s1s2;s5;s6;s8s9;s7;s11;s3s12;s5;s6;s8;s9;s11;s10;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.395774 0.000000 3.662225 1.385672 0.000000 2.944467 1.457739 2.375939 0.000000 2.806911 2.515107 3.684403 1.419685 0.000000 4.320071 2.470731 2.707544 1.420491 2.457826 0.000000 1.267869 1.459503 2.507788 2.564178 3.033741 3.809441 0.000000 4.128927 3.795014 4.799230 2.444873 1.412787 2.819129 4.436999 0.000000 5.266888 3.766864 4.104320 2.449362 2.830746 1.408102 4.994689 2.437506 0.000000 5.200952 4.294694 4.981248 2.837601 2.459294 2.451901 5.259418 1.411592 1.414997 0.000000 2.403598 2.448925 2.825527 3.827166 4.471745 4.893253 1.461314 5.875411 6.198240 6.623156 0.000000 3.651035 2.792918 2.441389 4.245564 5.203932 5.002511 2.487528 6.554521 6.395680 7.074089 1.380732 0.000000 4.101456 2.340084 1.334854 3.615920 4.827352 4.028633 2.833997 6.041124 5.428958 6.305002 2.415243 1.435343 0.000000 2.117665 2.754196 4.077436 2.181537 1.089140 3.446462 2.723136 2.177079 3.919724 3.444673 4.145947 5.105508 5.024662 0.000000 4.845029 2.663753 2.334482 2.172704 3.441246 1.091383 4.085196 3.910400 2.179329 3.444834 4.898989 4.714476 3.543192 4.342002 0.000000 4.541747 4.675774 5.777015 3.431968 2.164874 3.914559 5.089955 1.095466 3.434128 2.178226 6.543462 7.356747 6.970475 2.491732 5.005790 0.000000 6.299989 4.635423 4.727541 3.437968 3.926268 2.165832 5.940364 3.434003 1.095556 2.181900 7.054816 7.103632 6.006432 5.015218 2.503111 4.345697 0.000000 2.622217 3.426397 3.918275 4.709682 5.139306 5.867983 2.164966 6.541359 7.121684 7.421057 1.093527 2.176419 3.434015 4.618311 5.944044 7.085395 8.021385 0.000000 6.200203 5.390034 6.043697 3.932986 3.451109 3.444495 6.332785 2.181683 2.184062 1.095389 7.710336 8.167750 7.373351 4.348809 4.351858 2.516483 2.519686 8.489315 0.000000 4.563953 3.886082 3.413013 5.336491 6.289299 6.042904 3.489492 7.646284 7.444763 8.160468 2.167270 1.094293 2.198275 6.145079 5.669395 8.436074 8.108890 2.549609 9.252952 0.000000 5.192986 3.301877 2.045975 4.421142 5.715324 4.552911 3.926161 6.836126 5.906651 6.931334 3.421198 2.217821 1.093488 6.012187 3.850833 7.814030 6.320851 4.369392 7.960119 2.563208 0.000000 1.9087619 0.5564621 0.4355537 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= 143 143 143 143 143 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4465 NPrTT= 23302 LenC2= 4194 LenP2D= 14848. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 8.63D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 143 143 143 143 143 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -569.527218137426 -568.863193842623 0.664024294804 -569.379631784013 -0.516437941391 -569.713047860450 -0.333416076436 -569.768524633309 -0.055476772859 -569.800689943223 -0.032165309914 -569.803804573543 -0.003114630320 -569.804051211974 -0.000246638431 -569.804094491687 -0.000043279712 -569.804101640063 -0.000007148376 -569.804122434064 -0.000020794001 -569.804122244917 0.000000189147 -569.804122555245 -0.000000310328 -569.804122580520 -0.000000025275 -569.804122593272 -0.000000012752 -569.804122596837 -0.000000003566 -569.804122596859 -0.000000000022 -569.804122596887 -0.000000000028 -569.804122597 18 5.678494290509e+02 -2.770851262587e+03 9.115722043930e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255318. IVT= 84584 IEndB= 84584 NGot= 2818572288 MDV= 2760905159 LenX= 2760905159 LenY= 2760883402 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.34592949e-01 -9.01308488e-01 -2.52783964e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.036824989 0.050859568 0.010193916 -0.010183648 -0.010157459 -0.004195220 -0.031117893 -0.010939610 -0.000130116 0.012716325 0.006547991 0.002795432 0.001475352 0.016575583 -0.009377417 0.001387474 -0.016795510 0.008050716 0.047552229 -0.008006010 -0.002576410 -0.004262586 0.004285588 -0.001869610 -0.003130485 -0.005148371 0.001345889 -0.015366977 0.001034409 -0.000005140 -0.015770237 0.025181324 0.003695736 -0.004341489 -0.042373337 -0.006628184 0.061013987 -0.018027433 -0.003471442 0.006187327 0.002461204 0.001829592 0.006657801 -0.001555811 -0.000760698 -0.001884987 0.005250707 -0.002010674 -0.002234594 -0.005230654 0.002029708 -0.003382678 0.009662068 0.001860419 -0.006766722 0.000172168 0.000154764 0.008439506 -0.003527800 -0.000875489 -0.010162717 -0.000268616 -0.000055773 0.061013987 0.016063177 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -569.820586446595 -569.820827138933 -0.000240692338 -569.820827161684 -0.000000022752 -569.820828171018 -0.000001009334 -569.820888389044 -0.000060218026 -569.820887306786 0.000001082258 -569.820888567844 -0.000001261058 -569.820888567109 0.000000000735 -569.820888582644 -0.000000015535 -569.820888583952 -0.000000001308 -569.820888584006 -0.000000000054 -569.820888584018 -0.000000000012 -569.820888584008 0.000000000010 -569.820888584 13 5.670674967240e+02 -2.753662233363e+03 9.034955528764e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255318. IVT= 84584 IEndB= 84584 NGot= 2818572288 MDV= 2760905159 LenX= 2760905159 LenY= 2760883402 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.745703 -14.104016 -14.062284 -10.018434 -9.960996 -9.958491 -9.948307 -9.940914 -9.911445 -9.910401 -9.909642 -9.909418 -9.906961 -0.983102 -0.938969 -0.813839 -0.769311 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1.161840 1.205559 1.286067 1.302392 1.330819 1.433040 1.460589 1.481923 1.716142 22.266538 22.332225 22.483589 22.537968 22.549344 22.555805 22.629080 22.673467 22.676043 22.767690 31.441328 31.485650 41.563372 29.117142 22.046153 22.046519 15.957381 15.954463 15.956681 15.955113 15.954231 15.955709 15.955903 15.954346 15.955821 15.954385 2.078326 2.509995 1.810796 1.618973 1.832556 1.700615 1.610683 1.640058 1.744559 1.614303 1.518713 1.293323 1.531023 1.100846 1.362030 1.290301 1.615246 1.409550 1.421912 1.340906 1.293652 2.078291 1.338139 1.276945 1.471226 1.357386 1.228260 2.017315 1.492635 1.165964 2.171894 1.833484 1.722896 1.859410 1.419343 1.564997 2.009655 2.287052 1.790857 1.646172 1.661162 1.519447 1.420829 1.151267 1.179129 1.687081 1.538958 1.575333 1.220565 1.163719 2.039583 1.308332 1.506261 1.244913 1.401617 1.422117 1.283393 1.447607 1.449866 1.300827 1.334528 1.532135 1.603454 1.817415 1.611627 2.110730 1.759725 1.435247 1.771423 1.535332 1.816365 1.596608 2.073190 1.720278 2.193356 2.173001 2.303516 1.671700 2.493586 1.579081 1.733738 1.982169 3.338079 1.842946 2.082739 2.617536 2.394755 1.989621 3.534520 1.950060 2.041373 2.065535 2.676076 2.595314 2.298572 2.508532 2.563664 2.644177 2.848845 2.826990 2.956150 2.893867 2.832153 2.886647 2.833110 2.857978 2.713276 3.105471 3.014402 2.587802 2.569186 2.705702 2.564132 2.726713 3.099373 2.745939 3.958290 3.540071 3.120424 5.147575 57.409695 57.410617 57.407047 57.391114 57.407745 57.406344 57.392116 57.390924 57.394661 57.381500 80.092808 80.047037 105.843450 5.670674967240D+02 PT955S Sat Sep 2 14:04:12 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N N C C C C C C C C C C H H H H H H H H -0.231615 -0.285849 0.081144 0.501354 -0.347866 -0.379694 0.153174 -0.235092 -0.218028 -0.243368 -0.296055 -0.170683 -0.355076 0.281568 0.271106 0.236287 0.235132 0.275946 0.235523 0.251713 0.240378 0.00000 -9.95849 -9.94831 -9.94091 -9.91145 -9.91040 -9.90964 -9.90942 -9.90696 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22.26654 22.33223 22.48359 22.53797 22.54934 22.55580 22.62908 22.67347 22.67604 22.76769 31.44133 31.48565 41.56337 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 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 -18.74570 -14.10402 -14.06228 -10.01843 -9.96100 -9.95849 -9.94831 -9.94091 -9.91145 -9.91040 -9.90964 -9.90942 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13252 0.85917 0.97280 0.86508 1.28564 1.05041 1.04112 0.41926 0.25150 0.39221 1.15936 0.83082 0.83663 0.77787 0.98294 0.92497 1.10732 0.18446 0.06807 0.41565 1.15996 0.83007 0.90920 0.77533 1.06287 0.93509 0.85561 0.07914 0.08107 0.27648 1.17439 0.81409 0.76564 0.31726 0.77831 0.95639 0.83364 -0.12377 -0.12676 0.18379 1.17438 0.81406 0.75554 0.55025 0.92782 0.93286 0.75674 0.03494 0.15787 0.22702 1.17437 0.81407 0.75368 0.54825 0.92865 0.92239 0.76894 0.04506 0.17612 0.22914 1.17452 0.81412 0.79251 0.22241 0.90041 0.82662 0.77147 0.04182 0.07303 0.17332 1.17441 0.81412 0.75544 0.53486 0.91789 0.92191 0.76560 0.01277 0.09479 0.23528 1.17441 0.81414 0.75509 0.52906 0.91782 0.92102 0.76731 0.00444 0.09074 0.23625 1.17442 0.81416 0.75681 0.53267 0.94102 0.89918 0.76140 0.14724 -0.00867 0.22319 1.17441 0.81408 0.76010 0.54392 0.90573 0.95195 0.74854 0.10884 0.05377 0.23115 1.17443 0.81413 0.76266 0.50161 0.94968 0.91731 0.73824 0.11631 -0.05901 0.23208 1.17434 0.81425 0.76712 0.50373 0.85976 0.96535 0.78782 0.08711 0.15319 0.22643 0.50597 0.18712 0.51075 0.21162 0.51537 0.25531 0.51568 0.25585 0.50816 0.22484 0.51554 0.25371 0.51117 0.24543 0.51253 0.23517 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N N C C C C C C C C C C H H H H H H H H -0.269704 -0.288089 0.035196 0.427016 -0.331484 -0.360665 0.209780 -0.227061 -0.210295 -0.241422 -0.292499 -0.147451 -0.339106 0.306908 0.277635 0.229314 0.228478 0.267000 0.230754 0.243396 0.252298 0.00000 6.25872055e-01 -9.84794230e-01 -5.48320599e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5908 -2.5031 -0.1394 2.9691 -53.3016 -76.8205 -78.7413 -4.5591 -0.3105 -2.9042 16.3196 -7.1994 -9.1202 -4.5591 -0.3105 -2.9042 27.6192 -25.4055 5.6550 -5.9533 -8.0552 1.7055 4.1721 1.8342 0.5140 6.5366 -2071.5310 -741.8626 -106.3765 -9.1226 1.6087 -30.3417 4.8418 5.5268 23.3295 -466.2978 -480.2927 -143.6636 -6.1122 -1.3190 5.7158 0 -569.8208886 4.128E-9 5.888E-5 12.133204,-5.3525588,-6.7806452,-3.3895803,-0.2308216,-2.1591924 C01 [X(C10H8N2O1)] 0.6258721 -0.9847942 -0.0548321 @ 0.000016524 0.000028847 0.000007513 0.000044482 0.000193429 0.000027904 -0.000191418 -0.000043581 0.000000344 -0.000016022 -0.000025095 -0.000000185 -0.000022832 -0.000022984 0.000008289 0.000022946 0.000040003 -0.000024098 -0.000115172 -0.000206350 -0.000030899 0.000015200 0.000009114 0.000005612 0.000000779 -0.000006624 -0.000011250 0.000034344 -0.000002164 0.000008623 -0.000015199 0.000087766 0.000001633 -0.000008828 -0.000048596 0.000001961 0.000228998 0.000061262 -0.000012547 0.000014557 -0.000002528 0.000006028 -0.000012109 -0.000002278 0.000008475 0.000000671 -0.000020190 -0.000001076 0.000003415 0.000023637 0.000003214 0.000023269 -0.000063274 -0.000002731 0.000015610 0.000003092 -0.000007154 -0.000022800 0.000023770 0.000002474 -0.000016416 -0.000027256 0.000007869 164.11979999999994 AuxInfo=1/0/N:10,8,9,12,5,6,11,13,4,7,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1/rA:21O1NN2C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;s4;s4;s1s2;s5;s6;s8s9;s7;s11;s3s12;s5;s6;s8;s9;s11;s10;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2122 CBGUSER 000151902 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C10H8N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 164.11979999999994 0 1 AuxInfo=1/0/N:10,8,9,12,5,6,11,13,4,7,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1/rA:21O1NN2C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;s4;s4;s1s2;s5;s6;s8s9;s7;s11;s3s12;s5;s6;s8;s9;s11;s10;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29238.inp" -scrdir="/scratch/" chk=000151902-Freq.chk nprocshared=8 mem=21GB #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 000151902 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 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 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| 0.000244 0.000064 0.004319 0.001288 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.806667e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 713.2782943049 146 344 146 45 45 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 21 21 21 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 0 164.11979999999994 AuxInfo=1/0/N:10,8,9,12,5,6,11,13,4,7,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1/rA:21O1NN2C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;s4;s4;s1s2;s5;s6;s8s9;s7;s11;s3s12;s5;s6;s8;s9;s11;s10;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.395774 0.000000 3.662225 1.385672 0.000000 2.944468 1.457739 2.375939 0.000000 2.806911 2.515106 3.684403 1.419685 0.000000 4.320072 2.470731 2.707545 1.420491 2.457825 0.000000 1.267869 1.459503 2.507789 2.564178 3.033741 3.809441 0.000000 4.128927 3.795014 4.799229 2.444873 1.412787 2.819129 4.436999 0.000000 5.266888 3.766864 4.104319 2.449362 2.830745 1.408102 4.994690 2.437506 0.000000 5.200952 4.294693 4.981247 2.837601 2.459294 2.451901 5.259418 1.411592 1.414997 0.000000 2.403599 2.448926 2.825527 3.827166 4.471745 4.893253 1.461314 5.875411 6.198241 6.623156 0.000000 3.651036 2.792919 2.441390 4.245564 5.203932 5.002512 2.487528 6.554521 6.395680 7.074089 1.380732 0.000000 4.101457 2.340084 1.334854 3.615920 4.827352 4.028633 2.833997 6.041123 5.428958 6.305002 2.415243 1.435343 0.000000 2.117665 2.754196 4.077436 2.181537 1.089140 3.446462 2.723136 2.177079 3.919723 3.444672 4.145947 5.105508 5.024662 0.000000 4.845029 2.663753 2.334482 2.172704 3.441246 1.091384 4.085196 3.910400 2.179329 3.444834 4.898989 4.714476 3.543191 4.342002 0.000000 4.541746 4.675774 5.777015 3.431968 2.164875 3.914559 5.089954 1.095466 3.434128 2.178226 6.543462 7.356747 6.970475 2.491732 5.005790 0.000000 6.299989 4.635423 4.727540 3.437968 3.926268 2.165831 5.940364 3.434003 1.095557 2.181900 7.054816 7.103632 6.006432 5.015217 2.503112 4.345698 0.000000 2.622217 3.426397 3.918276 4.709682 5.139305 5.867984 2.164966 6.541358 7.121684 7.421057 1.093527 2.176419 3.434015 4.618311 5.944044 7.085395 8.021385 0.000000 6.200203 5.390034 6.043697 3.932986 3.451109 3.444495 6.332785 2.181684 2.184062 1.095390 7.710337 8.167751 7.373351 4.348809 4.351859 2.516484 2.519686 8.489316 0.000000 4.563953 3.886082 3.413014 5.336491 6.289299 6.042904 3.489492 7.646284 7.444763 8.160468 2.167270 1.094293 2.198275 6.145079 5.669395 8.436075 8.108890 2.549609 9.252952 0.000000 5.192986 3.301876 2.045974 4.421142 5.715324 4.552911 3.926160 6.836125 5.906651 6.931334 3.421197 2.217821 1.093488 6.012187 3.850832 7.814029 6.320850 4.369392 7.960119 2.563208 0.000000 C10H8N2O 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 0 164.11979999999994 AuxInfo=1/0/N:10,8,9,12,5,6,11,13,4,7,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1/rA:21O1NN2C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;s4;s4;s1s2;s5;s6;s8s9;s7;s11;s3s12;s5;s6;s8;s9;s11;s10;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 1.9087618 0.5564622 0.4355537 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= 4465 NPrTT= 23302 LenC2= 4194 LenP2D= 14848. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 8.63D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 143 143 143 143 143 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -569.545981655912 -569.496761067896 0.049220588016 -569.458850440537 0.037910627359 -567.757584555970 1.701265884567 -567.757663206382 -0.000078650412 -567.663870395981 0.093792810402 -567.942910060945 -0.279039664965 -562.726910040376 5.216000020569 -569.398764387119 -6.671854346743 -569.466263818791 -0.067499431672 -569.692497290207 -0.226233471416 -569.783228184590 -0.090730894384 -569.814941522752 -0.031713338162 -569.820593474820 -0.005651952069 -569.820842332505 -0.000248857684 -569.820881816549 -0.000039484044 -569.820884272190 -0.000002455640 -569.820885029095 -0.000000756906 -569.820885115676 -0.000000086581 -569.820885119990 -0.000000004314 -569.820885120510 -0.000000000520 -569.820885120599 -0.000000000089 -569.820885120604 -0.000000000005 -569.820885120601 0.000000000002 -569.820885121 24 5.670675422278e+02 -2.753662365167e+03 9.034956435139e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255558. IVT= 84824 IEndB= 84824 NGot= 2818572288 MDV= 2760904919 LenX= 2760904919 LenY= 2760883162 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= 10731 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 2818571928 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59177104. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.89D-15 1.52D-09 XBig12= 6.04D+02 1.65D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.89D-15 1.52D-09 XBig12= 1.67D+02 2.19D+00. 63 vectors produced by pass 2 Test12= 6.89D-15 1.52D-09 XBig12= 9.29D-01 1.04D-01. 63 vectors produced by pass 3 Test12= 6.89D-15 1.52D-09 XBig12= 8.65D-04 3.36D-03. 52 vectors produced by pass 4 Test12= 6.89D-15 1.52D-09 XBig12= 1.69D-07 3.56D-05. 11 vectors produced by pass 5 Test12= 6.89D-15 1.52D-09 XBig12= 9.51D-12 3.01D-07. 2 vectors produced by pass 6 Test12= 6.89D-15 1.52D-09 XBig12= 8.80D-16 3.48D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 317 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.631 4.990 131.671 -0.119 2.246 50.155 391.615 10.688 329.740 0.409 2.201 77.135 (Enter /mnt/data/applications/G09/g09/l716.exe) PT594S Sat Sep 2 14:05:46 2017 -18.74570 -14.10401 -14.06228 -10.01843 -9.96100 -9.95849 -9.94831 -9.94091 -9.91144 -9.91040 -9.90964 -9.90942 -9.90696 -0.98310 -0.93897 -0.81384 -0.76931 -0.75088 -0.68479 -0.68066 -0.62235 -0.61142 -0.55679 -0.54725 -0.50224 -0.48658 -0.46267 -0.43902 -0.42792 -0.40870 -0.40271 -0.38873 -0.38220 -0.37427 -0.35908 -0.33933 -0.33480 -0.32380 -0.30754 -0.30000 -0.26395 -0.24259 -0.22972 -0.21146 -0.20644 -0.11333 -0.05543 -0.03898 -0.03205 0.05085 0.06964 0.09099 0.10293 0.10718 0.10947 0.12354 0.13113 0.13899 0.15396 0.16312 0.17875 0.18562 0.19360 0.20236 0.22579 0.23427 0.24363 0.24563 0.26979 0.27427 0.27637 0.28466 0.30334 0.31497 0.32203 0.33299 0.33451 0.34559 0.35335 0.35828 0.36120 0.36880 0.37713 0.38227 0.39257 0.39816 0.40416 0.42241 0.42909 0.43392 0.44835 0.45677 0.46963 0.47617 0.50416 0.52137 0.54334 0.56941 0.58577 0.59553 0.60629 0.61981 0.63037 0.64947 0.66648 0.68238 0.73400 0.74702 0.78577 0.79568 0.84936 0.86996 0.89915 0.91116 0.91927 0.94126 0.96106 0.97851 0.99057 1.01058 1.03285 1.05545 1.09689 1.13550 1.16185 1.20555 1.28608 1.30239 1.33081 1.43304 1.46060 1.48195 1.71613 22.26654 22.33223 22.48359 22.53797 22.54935 22.55581 22.62908 22.67347 22.67605 22.76769 31.44133 31.48565 41.56337 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 O N N C C C C C C C C C C H H H H H H H H -0.269696 -0.288080 0.035179 0.426985 -0.331505 -0.360644 0.209804 -0.227057 -0.210317 -0.241393 -0.292517 -0.147461 -0.339069 0.306916 0.277619 0.229318 0.228489 0.267007 0.230740 0.243394 0.252290 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N N C C C C C C C C C C -0.269696 -0.288080 0.035179 0.426985 -0.024589 -0.083025 0.209804 0.002261 0.018172 -0.010653 -0.025510 0.095933 -0.086779 0.00000 -6.36170674e-01 -9.73059813e-01 1.13986407e-01 2.03631196e+02 4.98983263e+00 1.31670641e+02 -1.18741957e-01 2.24612043e+00 5.01548299e+01 -11.6371 -7.1347 -0.0008 -0.0005 -0.0004 5.6077 20.6919 69.2232 140.5796 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 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 20.6412 69.2203 140.5786 194.6264 268.9450 315.9250 345.9070 402.6478 408.2480 513.0169 526.4483 549.3736 562.3423 587.8867 616.8876 683.4023 690.6395 717.2300 773.9268 813.1757 829.1612 847.8614 889.4148 931.0205 980.6882 981.7728 986.7036 988.8190 997.7646 1014.7103 1032.1233 1070.8555 1096.4839 1108.4112 1173.3663 1187.3311 1203.2772 1247.0131 1321.4754 1341.0147 1377.1992 1388.4536 1442.2415 1474.1494 1511.3710 1556.8694 1591.3536 1604.2165 1634.6127 3131.1767 3144.2760 3151.0557 3162.9552 3170.2484 3186.0840 3192.6713 3214.3701 4.5791 4.9823 4.9187 5.1320 4.9772 7.3819 6.3024 3.2452 3.8719 4.5201 4.3922 3.9075 6.4083 7.7822 6.4748 5.8990 2.0800 3.5388 1.7613 1.5046 6.0966 1.2984 1.3671 1.4248 1.4146 1.3447 5.0545 5.2149 1.3913 3.6258 2.1128 2.2638 1.6927 1.9790 1.0519 1.3004 1.5060 3.5777 1.3315 1.4482 2.7118 4.4318 2.3682 2.1829 6.7716 6.8444 6.6959 6.1558 7.4470 1.0856 1.0913 1.0879 1.0984 1.0929 1.1003 1.0942 1.0944 0.0011 0.0141 0.0573 0.1145 0.2121 0.4341 0.4443 0.3100 0.3802 0.7009 0.7172 0.6948 1.1940 1.5847 1.4517 1.6232 0.5845 1.0726 0.6215 0.5862 2.4695 0.5499 0.6372 0.7276 0.8016 0.7637 2.8994 3.0042 0.8160 2.1996 1.3261 1.5295 1.1990 1.4325 0.8533 1.0802 1.2847 3.2779 1.3700 1.5345 3.0304 5.0338 2.9024 2.7949 9.1135 9.7743 9.9907 9.3338 11.7236 6.2708 6.3565 6.3641 6.4741 6.4718 6.5806 6.5713 6.6620 0.8413 6.5422 1.5588 1.9043 0.6035 4.0581 1.8782 0.4249 1.4048 2.8264 3.2818 2.9153 4.8352 17.1338 1.4480 5.8614 40.7577 16.6480 68.1525 71.1095 8.0187 2.0009 0.0650 8.4904 0.2685 0.3207 5.3050 28.1622 1.4402 6.9100 6.1040 23.9609 9.1083 49.8015 0.3402 3.0225 17.5548 16.5531 3.9257 2.5594 5.3515 0.4725 20.4839 52.7594 45.5085 90.6017 6.4483 6.3748 120.1925 0.1489 21.7227 4.8630 33.0341 8.0326 7.4462 3.2564 8.0116 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.04 0.04 0.21 0.00 0.01 -0.03 0.00 0.00 -0.13 0.01 0.00 -0.02 0.02 0.04 -0.23 0.01 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