Gaussian 09 GINC-KIMIK2076 CBGUSER 000081904 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 225.84949999999998 0 1 AuxInfo=1/0/N:6,7,1,2,4,3,5/CRV:1.3,2.3,5.2,7.2/rA:8BrBrNN2N2C3C3H/rB:;;;s3;s1s3s4;s2s4s5;s3;/rC:;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20610.inp" -scrdir="/scratch/" chk=000081904.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000081904 1 2 3 4 5 6 7 8 79 79 14 14 14 12 12 1 78.9183361 78.9183361 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 1.0078250 3 3 2 2 2 0 0 1 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 1 2 3 3 3 4 4 5 6 7 5 6 8 6 7 7 1.8905 1.8887 1.3417 1.3601 1.013 1.3129 1.3656 1.3348 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 5 5 6 6 3 1 1 3 2 2 4 3 3 3 4 5 6 6 6 7 7 7 6 8 8 7 7 3 4 4 4 5 5 111.2194 119.3964 129.3842 102.3805 100.9259 125.2203 125.1115 109.668 122.1328 122.0611 115.8061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 5 5 8 8 7 7 6 6 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 1 4 1 4 1 3 2 5 2 4 0.0108 179.9713 179.8831 0.0101 -0.0724 -179.9454 -179.8987 -0.0255 -179.9449 0.0353 179.9513 -0.0289 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 41 100 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 8 8 8 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= 903 NPrTT= 4398 LenC2= 902 LenP2D= 3646. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 74 RedAO= T EigKep= 3.42D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02173 0.02253 0.02347 0.02417 0.02512 0.15391 0.18800 0.19717 0.21593 0.24912 0.25574 0.29845 0.39461 0.45537 0.46036 0.51389 0.54993 0.66529 RFO step: Lambda=-1.70963955D-05 EMin= 2.17343614D-02 1 2 3 0.00162635 0.00000192 0.00000000 0.00000220 0.00000128 0.00000128 R1 R2 R3 R4 R5 R6 R7 R8 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 3.60645 3.60308 2.64192 2.61134 1.92593 2.54614 2.62502 2.58144 1.92483 2.09123 2.26712 1.78977 1.76035 2.14706 2.20995 1.92618 2.14271 2.11683 2.02365 -0.00031 3.14149 -3.14137 -0.00023 -0.00001 3.14113 -3.14142 0.00065 -3.14146 -0.00092 3.14133 0.00077 0.00034 0.00022 0.00178 -0.00191 -0.00013 -0.00015 -0.00059 -0.00073 0.00000 -0.00019 0.00019 0.00043 -0.00035 -0.00009 0.00006 0.00002 0.00018 -0.00008 -0.00011 0.00002 0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00004 -0.00001 0.00006 0.00002 -0.00005 -0.00218 0.00051 0.00300 -0.00337 -0.00024 0.00003 -0.00129 -0.00052 -0.00164 0.00052 0.00113 0.00005 0.00054 -0.00195 0.00031 0.00164 0.00068 -0.00009 -0.00059 -0.00018 -0.00013 0.00020 -0.00020 0.00013 -0.00027 0.00006 0.00048 0.00007 -0.00065 -0.00018 0.00052 0.00396 0.00096 0.00385 -0.00271 -0.00017 -0.00023 -0.00049 -0.00080 0.00185 -0.00275 0.00090 0.00070 -0.00269 0.00044 0.00063 -0.00108 0.00013 -0.00134 0.00121 0.00141 0.00083 -0.00101 0.00098 -0.00036 0.00164 -0.00078 -0.00286 -0.00066 0.00409 0.00122 -0.00345 0.00178 0.00146 0.00684 -0.00608 -0.00042 -0.00020 -0.00178 -0.00133 0.00020 -0.00223 0.00203 0.00076 -0.00215 -0.00150 0.00094 0.00056 0.00081 -0.00143 0.00062 0.00123 0.00071 -0.00081 0.00078 -0.00022 0.00137 -0.00071 -0.00238 -0.00059 0.00344 0.00104 -0.00293 3.60823 3.60455 2.64877 2.60525 1.92552 2.54594 2.62324 2.58011 1.92503 2.08900 2.26915 1.79053 1.75820 2.14556 2.21089 1.92674 2.14351 2.11540 2.02427 0.00092 -3.14098 3.14100 0.00055 -0.00023 -3.14069 3.14106 -0.00173 3.14113 0.00252 -3.14082 -0.00216 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001911 0.000519 0.003681 0.001627 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.486679e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 1 2 3 3 3 4 4 5 6 7 5 6 8 6 7 7 1.9085 1.9067 1.398 1.3819 1.0192 1.3474 1.3891 1.366 -DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0018|-DE/DX = -0.0019|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0006|-DE/DX = -0.0007 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 5 5 6 6 3 1 1 3 2 2 4 3 3 3 4 5 6 6 6 7 7 7 6 8 8 7 7 3 4 4 4 5 5 110.2845 119.8189 129.8966 102.5465 100.8604 123.0175 126.6206 110.3619 122.7681 121.2852 115.9467 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 6 8 5 5 8 8 7 7 6 6 3 3 3 3 3 3 3 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 1 4 1 4 1 3 2 5 2 -0.0175 -180.0057 180.0126 -0.0134 -0.0007 -180.0267 180.0101 0.0373 180.0073 -0.0527 -180.015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 0 0 0 0 0 0 0 0 225.84949999999998 AuxInfo=1/0/N:6,7,1,2,4,3,5/CRV:1.3,2.3,5.2,7.2/rA:8BrBrNN2N2C3C3H/rB:;;;s3;s1s3s4;s2s4s5;s3;/rC:;;;;;;;; 0.000000 5.689142 0.000000 2.896539 3.902685 0.000000 2.855290 2.859277 2.185309 0.000000 4.053766 2.832859 1.341650 2.287654 0.000000 1.890507 3.916008 1.360146 1.312850 2.229571 0.000000 3.943148 1.888677 2.064098 1.365569 1.334773 2.087370 0.000000 3.185571 4.807332 1.013026 3.170855 2.039729 2.150529 3.030839 0.000000 5.3338717 0.3836507 0.3579074 -1.06977 -0.89180 -0.84005 -0.78590 -0.75556 -0.62575 -0.59350 -0.54340 -0.47100 -0.44855 -0.40488 -0.33543 -0.32574 -0.31397 -0.29579 -0.27643 -0.27089 -0.26094 -0.24277 -0.07719 -0.06585 -0.04497 -0.02451 0.01316 0.03592 0.04228 0.05821 0.05891 0.06077 0.07480 0.12675 0.17436 0.20681 0.23494 0.26128 0.27619 0.32299 0.34390 0.34901 0.36918 0.40241 0.42710 0.42717 0.43894 0.44948 0.45496 0.46371 0.47258 0.48031 0.50906 0.54256 0.56645 0.59154 0.64950 0.71121 0.76874 0.80732 0.87544 1.00697 1.18363 1.32198 1.34393 6.79988 8.86649 22.39062 22.40728 31.33890 31.46330 31.47136 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 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 -14.12148 -14.06964 -14.03780 -10.04040 -10.01529 -1.06977 -0.89180 -0.84005 -0.78590 -0.75556 -0.62575 -0.59350 -0.54340 -0.47100 -0.44855 -0.40488 -0.33543 -0.32574 -0.31397 -0.29579 -0.27643 -0.27089 -0.26094 -0.24277 -0.07719 -0.06585 -0.04497 -0.02451 0.01316 0.03592 0.04228 0.05821 0.05891 0.06077 0.07480 0.12675 0.17436 0.20681 0.23494 0.26128 0.27619 0.32299 0.34390 0.34901 0.36918 0.40241 0.42710 0.42717 0.43894 0.44948 0.45496 0.46371 0.47258 0.48031 0.50906 0.54256 0.56645 0.59154 0.64950 0.71121 0.76874 0.80732 0.87544 1.00697 1.18363 1.32198 1.34393 6.79988 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0.01586 -0.00305 0.00282 0.00587 0.00223 -0.00062 -0.00007 0.00038 -0.00165 -0.00053 0.00914 -0.00193 -0.00716 0.00704 0.00869 0.04942 -0.03382 0.06160 -0.00017 -0.10476 0.05185 0.00019 0.00022 -0.17291 0.09864 0.00015 -0.03554 0.04029 0.00000 -0.21583 -0.00328 -0.26892 -0.00014 1.17094 0.00080 -0.18418 -0.42505 -0.00168 -0.37412 1.61112 0.32492 -0.85279 -0.20714 -0.83063 0.28445 -0.00023 0.03432 0.26893 -0.00062 -0.48456 -0.03082 -0.30390 0.03560 -0.37889 -0.00120 0.07484 -0.00062 0.31386 -0.09603 -0.22601 0.00030 0.52591 -0.00017 -1.41033 -0.12433 1.77722 -3.01451 -0.13339 -0.51728 0.51811 -0.13785 -0.74214 -0.55528 -0.14733 0.07706 0.00783 -0.00340 -0.04274 -0.02696 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S 1.21711 0.79283 0.93673 1.35385 1.37314 0.15891 0.48926 0.53006 0.01645 0.01516 0.00983 1.21529 0.79020 0.95978 1.34233 1.36733 0.17536 0.48121 0.53650 0.01870 0.02270 0.01279 1.15919 0.83105 0.84756 0.67605 0.94569 1.01806 1.14999 0.08908 0.18492 0.41261 1.15976 0.83030 0.89265 0.72865 0.89874 1.15053 0.89197 -0.16255 0.26508 0.27354 1.15998 0.83006 0.90828 0.79983 0.84401 1.08925 0.92693 -0.02258 0.14278 0.27225 1.17430 0.81431 0.76822 0.48280 0.86513 0.83023 0.88632 -0.07903 0.15546 0.22382 1.17431 0.81430 0.77342 0.50469 0.84825 0.85247 0.88326 -0.04432 0.17765 0.24966 0.48675 0.14880 -2.6808 2.3498 0.0003 3.5648 -53.4934 -58.4793 -58.5663 -5.1084 -0.0061 -0.0018 3.3530 -1.6330 -1.7200 -5.1084 -0.0061 -0.0018 -5.6648 47.1741 -0.0186 -10.4040 3.0159 0.0077 0.7340 11.6132 -0.0060 0.0036 -1448.9396 -274.5065 -71.8384 4.2048 -0.0522 -13.8315 0.0053 0.0461 0.0088 -301.8093 -287.1541 -61.4284 -0.0139 0.0050 3.4997 0 0 0 0 0 0 0 0 225.84949999999998 AuxInfo=1/0/N:6,7,1,2,4,3,5/CRV:1.3,2.3,5.2,7.2/rA:8BrBrNN2N2C3C3H/rB:;;;s3;s1s3s4;s2s4s5;s3;/rC:;;;;;;;; 0.000000 5.790087 0.000000 2.902711 3.984572 0.000000 2.919807 2.903792 2.240663 0.000000 4.113970 2.864710 1.398045 2.335845 0.000000 1.908452 3.985194 1.381859 1.347358 2.281135 0.000000 4.013592 1.906669 2.130789 1.389103 1.366038 2.134978 0.000000 3.182472 4.894247 1.019160 3.233287 2.100057 2.180561 3.103119 0.000000 5.2977993 0.3701402 0.3459685 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= 74 74 74 74 74 MxSgAt= 8 MxSgA2= 8. 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 8 8 8 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 8 8 8 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 8 8 8 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= 903 NPrTT= 4398 LenC2= 902 LenP2D= 3626. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 74 RedAO= T EigKep= 3.75D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 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= 74 74 74 74 74 MxSgAt= 8 MxSgA2= 8. 1 Closed 1 1 1 -267.395312890471 -267.368252010490 0.027060879981 -267.457757048847 -0.089505038357 -267.456293116907 0.001463931940 -267.461096596390 -0.004803479484 -267.462727126902 -0.001630530512 -267.462819316839 -0.000092189937 -267.462822309797 -0.000002992958 -267.462823032061 -0.000000722264 -267.462823046389 -0.000000014328 -267.462823046615 -0.000000000226 -267.462823046704 -0.000000000089 -267.462823046705 -0.000000000001 -267.462823046707 -0.000000000002 -267.462823047 14 2.492096354799e+02 -1.090502128874e+03 3.354563695273e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4781816. IVT= 35882 IEndB= 35882 NGot= 402653184 MDV= 398765603 LenX= 398765603 LenY= 398759686 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= 2775 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.05470785e+00 9.24465303e-01 1.12489978e-04 1 2 3 4 5 6 7 8 35 35 7 7 7 6 6 1 -0.009253029 0.000954982 -0.000037466 0.009459944 -0.002297086 0.000018628 -0.042743000 0.026342207 0.000009143 0.013395599 -0.029085370 -0.000069945 0.033781528 0.021424750 -0.000029216 -0.028440894 -0.001528760 0.000104328 0.027878036 -0.019547678 0.000020850 -0.004078183 0.003736956 -0.000016321 0.042743000 0.017474886 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -267.468996496822 -267.469013855913 -0.000017359092 -267.469003293840 0.000010562074 -267.469021026622 -0.000017732782 -267.469021698041 -0.000000671419 -267.469021717102 -0.000000019061 -267.469021725922 -0.000000008820 -267.469021725988 -0.000000000066 -267.469021726031 -0.000000000043 -267.469021726034 -0.000000000002 -267.469021726 10 2.487659001537e+02 -1.080815318697e+03 3.309698580067e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4781816. IVT= 35882 IEndB= 35882 NGot= 402653184 MDV= 398765603 LenX= 398765603 LenY= 398759686 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= 2775 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 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 -14.120295 -14.072907 -14.042957 -10.046147 -10.021007 -1.036367 -0.872930 -0.833860 -0.784036 -0.753030 -0.616802 -0.582583 -0.534168 -0.453576 -0.444874 -0.405528 -0.332920 -0.318361 -0.316858 -0.296365 -0.275662 -0.273033 -0.261215 -0.244389 -0.086152 -0.076078 -0.056100 -0.033114 0.010897 0.036358 0.041425 0.055253 0.058245 0.060018 0.072716 0.099739 0.160574 0.200473 0.223419 0.254157 0.279407 0.316874 0.342122 0.350086 0.353805 0.403614 0.418301 0.427303 0.429325 0.432962 0.451613 0.456359 0.462713 0.473362 0.497762 0.540904 0.569058 0.589244 0.643502 0.705332 0.768283 0.808131 0.868856 0.997392 1.181414 1.320943 1.336783 6.714371 8.707500 22.372367 22.393465 31.346908 31.440773 31.461085 22.045096 22.048372 22.046513 15.957362 15.956530 1.852265 2.120666 1.374806 0.797272 1.250324 1.724775 1.727830 1.534878 1.247517 1.293339 1.210808 0.948280 1.402560 1.734317 1.029758 1.110720 0.778771 1.923229 1.266963 1.642235 2.021824 1.640803 1.994851 0.866414 0.203114 0.322116 0.475729 0.193448 0.294445 0.733632 2.320501 1.813678 1.595015 1.527998 1.428254 1.273296 2.099724 1.469073 1.335111 2.131987 1.430564 2.069290 1.161684 2.314027 2.587110 1.761400 1.974070 1.092947 1.744682 2.252698 1.964786 1.589328 2.072764 2.023842 2.491740 2.338784 2.618897 2.330384 2.436981 3.869430 3.944795 3.954657 3.160206 3.605755 57.377519 57.392704 80.086748 80.049328 80.069227 2.487659001537D+02 PT123.300S 2017-06-13T03:55:20.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 Br Br N N N C C H 0.106673 0.077807 -0.314216 0.071340 0.049210 -0.121567 -0.233700 0.364453 0.00000 -1.03637 -0.87293 -0.83386 -0.78404 -0.75303 -0.61680 -0.58258 -0.53417 -0.45358 -0.44487 -0.40553 -0.33292 -0.31836 -0.31686 -0.29637 -0.27566 -0.27303 -0.26121 -0.24439 -0.08615 -0.07608 -0.05610 -0.03311 0.01090 0.03636 0.04143 0.05525 0.05824 0.06002 0.07272 0.09974 0.16057 0.20047 0.22342 0.25416 0.27941 0.31687 0.34212 0.35009 0.35380 0.40361 0.41830 0.42730 0.42932 0.43296 0.45161 0.45636 0.46271 0.47336 0.49776 0.54090 0.56906 0.58924 0.64350 0.70533 0.76828 0.80813 0.86886 0.99739 1.18141 1.32094 1.33678 6.71437 8.70750 22.37237 22.39346 31.34691 31.44077 31.46108 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 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 -14.12030 -14.07291 -14.04296 -10.04615 -10.02101 -1.03637 -0.87293 -0.83386 -0.78404 -0.75303 -0.61680 -0.58258 -0.53417 -0.45358 -0.44487 -0.40553 -0.33292 -0.31836 -0.31686 -0.29637 -0.27566 -0.27303 -0.26121 -0.24439 -0.08615 -0.07608 -0.05610 -0.03311 0.01090 0.03636 0.04143 0.05525 0.05824 0.06002 0.07272 0.09974 0.16057 0.20047 0.22342 0.25416 0.27941 0.31687 0.34212 0.35009 0.35380 0.40361 0.41830 0.42730 0.42932 0.43296 0.45161 0.45636 0.46271 0.47336 0.49776 0.54090 0.56906 0.58924 0.64350 0.70533 0.76828 0.80813 0.86886 0.99739 1.18141 1.32094 1.33678 6.71437 8.70750 22.37237 22.39346 31.34691 31.44077 31.46108 -0.00029 -0.00006 -0.00015 -0.00024 -0.00046 0.02723 0.06823 0.30849 0.41170 -0.23821 0.13301 -0.01196 -0.15188 -0.00004 -0.14568 -0.05534 0.00001 -0.00001 -0.00253 -0.00494 -0.00001 0.00593 0.00695 0.00000 -0.18808 -0.00001 0.08163 -0.00003 -0.01461 0.00001 0.00233 0.00857 -0.00001 0.01709 -0.01673 0.00599 0.03221 0.02157 0.17238 0.11332 0.00000 0.13292 -0.05589 -0.00040 -0.09034 -0.02021 -0.01864 0.00025 0.06583 -0.00467 -0.00001 0.02427 0.00005 0.02373 0.01813 0.00004 0.01481 0.00011 -0.09430 0.00538 0.14056 -0.05058 -0.07007 0.03023 -0.03637 -0.01079 0.05157 -1.51558 -1.75885 0.03887 0.04866 0.03053 -0.01341 0.01925 0.00182 0.00008 0.00093 0.00145 0.00322 -0.01385 0.03118 0.17937 0.27003 -0.18411 0.13109 -0.01702 -0.15326 -0.00006 -0.16028 -0.03574 -0.00001 0.00002 0.00588 -0.01590 -0.00003 0.01931 0.00830 -0.00001 -0.45628 -0.00012 0.27240 -0.00012 -0.13067 0.00006 0.02119 0.02348 -0.00007 0.10850 -0.14510 0.10487 0.23909 0.28147 1.32421 0.86290 0.00000 1.16032 -0.29890 -0.00194 -0.43819 0.33849 -0.07749 0.00287 0.63487 -0.10205 0.00020 0.12252 0.00034 -0.08963 -0.11801 0.00046 0.24386 0.00080 -0.33904 0.12032 1.50435 -0.59653 -0.58534 0.09026 -0.25561 -0.08046 0.56334 3.02095 4.51165 -0.14785 -0.18305 -0.11200 0.08057 -0.09160 -0.00002 -0.00001 -0.00013 0.00018 0.00027 0.01878 0.02789 0.08142 0.06176 -0.02086 -0.06356 0.01974 0.16574 0.00009 0.38411 0.21899 -0.00020 -0.00102 -0.22676 -0.08286 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0.00000 -0.00919 -0.03113 0.18029 0.38739 0.21443 0.03655 0.09757 0.00022 -0.38372 0.26197 -0.00030 -0.07435 -0.08071 -0.66170 0.00038 -0.05362 -0.73093 0.00155 -0.23281 -0.00010 -0.18250 -0.10907 -0.00039 -0.23633 -0.00019 0.02664 0.11279 -0.01662 0.01721 0.08849 -0.09613 -0.03487 -0.03155 -0.42439 -0.05759 -0.04180 0.00886 0.00183 0.00407 -0.01651 0.01120 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00005 0.00007 -0.00002 0.00002 -0.00005 0.00009 0.00000 0.25842 -0.00007 -0.00016 -0.33872 -0.21390 0.00125 -0.00014 -0.00102 -0.00003 -0.00020 -0.27979 -0.00007 -0.29959 0.00012 0.57751 -0.00041 -0.01348 -0.00032 0.00022 -0.00359 0.00011 -0.00007 0.00024 -0.00007 -0.00016 -0.00008 -0.00014 -0.50521 -0.00011 0.00055 -0.68479 0.00228 0.00008 0.00028 -0.18555 0.00089 -0.00035 -0.01844 0.00010 0.01865 -0.00005 0.00008 0.07182 -0.00004 0.05566 0.00026 -0.00003 0.00006 -0.00009 0.00008 0.00004 0.00012 0.00022 0.00006 -0.00003 0.00007 0.00001 0.00000 0.00001 0.00001 0.00001 0.00025 -0.00331 -0.00304 -0.00663 0.00236 0.02356 0.02375 0.00568 0.00970 -0.06785 -0.00886 -0.02876 0.08960 -0.00006 0.01500 -0.01033 -0.00003 0.00021 0.05222 -0.04418 0.00005 0.04038 0.01838 -0.00001 -0.01723 -0.00045 0.51268 -0.00057 0.02046 0.00006 0.10366 0.08596 -0.00010 0.03433 -0.20644 0.51335 0.07408 -0.90021 0.59801 3.67602 0.00010 0.85340 1.79655 -0.00077 -0.39254 -0.23537 -0.19505 -0.00266 -0.18839 0.57273 0.00085 -0.68761 -0.00026 -1.01198 0.91309 0.00140 1.47709 -0.00071 1.78396 -0.08771 1.81588 -2.95049 0.56836 -1.81802 0.37407 1.79304 0.30350 -1.80592 4.63924 0.29442 -0.21520 0.06947 0.25756 0.11187 0.00115 0.00315 -0.00112 0.00012 0.00050 -0.02556 0.04792 0.01175 -0.00442 -0.00506 -0.05298 0.06287 0.11970 -0.00001 -0.10854 -0.02193 0.00000 0.00011 0.02132 0.01370 -0.00022 0.07810 0.10120 -0.00011 -0.07253 0.00035 -0.05357 0.00011 -0.16334 0.00006 0.02927 0.00681 0.00015 -0.18545 -0.36752 0.31822 0.74350 1.63190 -1.35420 1.63770 -0.00040 -0.48701 -1.92004 0.00199 1.09688 0.47964 0.72876 -0.00244 -0.47908 0.96536 -0.00235 0.47243 -0.00046 -0.37807 0.01436 0.00100 1.07138 0.00142 -0.42719 0.96397 0.62000 -0.47135 3.53119 0.48510 -1.08957 -0.11764 -1.70796 0.64880 -1.04421 -0.02717 -0.01846 -0.13381 -0.15272 0.13287 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00005 0.00002 0.07359 -0.00004 -0.00003 -0.13020 -0.07903 0.00047 -0.00006 0.01210 0.00002 -0.00005 -0.10017 -0.00003 -0.23288 0.00006 0.47486 -0.00045 0.02485 -0.00033 0.00032 -0.03953 0.00015 -0.00026 0.00053 -0.00028 -0.00086 -0.00006 0.00106 0.88374 -0.00043 -0.00165 1.45345 -0.00451 -0.00021 -0.00047 0.25729 -0.00097 0.00068 0.09744 -0.00014 -0.41522 0.00027 -0.00013 -0.57810 0.00136 -1.13872 -0.00150 -0.00118 0.00016 0.00040 0.00167 0.00102 0.00062 0.00064 -0.00003 0.00018 -0.00045 -0.00003 -0.00010 0.00006 0.00007 0.00006 0.00004 -0.00010 -0.00001 -0.00030 -0.00005 0.05278 -0.07204 0.05848 -0.01629 0.08887 0.18316 -0.04631 0.15693 0.00000 -0.10195 0.04497 -0.00004 -0.00035 -0.06447 0.03169 0.00000 -0.01762 0.01941 0.00001 -0.02668 0.00009 -0.04298 0.00014 0.10819 -0.00001 0.00058 0.04868 0.00008 -0.03519 0.14446 0.07115 -0.08314 -0.01016 0.09411 0.08626 0.00002 -0.06885 -0.06952 -0.00030 -0.05350 0.01825 0.06175 0.00003 0.07468 0.15480 -0.00017 -0.03539 0.00000 -0.08564 0.09771 -0.00030 -0.23798 -0.00004 -0.14529 -0.03069 0.10889 0.68893 0.16788 -1.17493 -0.32376 0.22812 0.10746 -0.01476 0.01680 0.01558 -0.00301 0.00335 0.00545 0.00292 -0.00042 0.00005 0.00025 -0.00135 -0.00042 0.01410 -0.00439 -0.00729 0.00537 0.00778 0.06296 -0.01770 0.06385 0.00002 -0.09914 0.04560 -0.00011 -0.00083 -0.16168 0.08818 0.00005 -0.03884 0.03745 0.00004 -0.17436 0.00044 -0.23952 0.00095 1.19416 -0.00031 -0.17479 0.33241 0.00077 -0.45589 1.44581 0.51707 -0.84773 -0.01881 -0.88683 0.37355 0.00001 0.07300 0.38567 -0.00098 -0.32266 -0.10343 -0.27384 -0.00191 -0.40919 -0.06321 -0.00013 -0.09931 -0.00008 0.15104 -0.35742 -0.00061 -0.70239 -0.00020 -1.23033 -0.13671 -1.95420 -2.81121 -0.18844 -0.42379 0.49235 -0.22951 -0.70078 -0.55718 -0.15980 0.06701 0.00290 -0.00319 -0.04627 0.00676 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S 1.21795 0.79244 0.92102 1.36298 1.37318 0.15507 0.49676 0.53181 0.01599 0.01527 0.00960 1.21645 0.79014 0.94693 1.34525 1.36872 0.17291 0.48362 0.53682 0.01848 0.02244 0.01220 1.15928 0.83104 0.84630 0.70260 0.92815 1.00249 1.14142 0.12565 0.18372 0.42427 1.15986 0.83023 0.89637 0.76437 0.87798 1.13256 0.88894 -0.14029 0.27383 0.28332 1.16015 0.82993 0.91759 0.82954 0.80741 1.06639 0.92291 -0.00434 0.15653 0.28698 1.17441 0.81434 0.76991 0.48565 0.84971 0.81532 0.87051 -0.08003 0.14338 0.22901 1.17441 0.81431 0.77479 0.51482 0.83473 0.84012 0.86540 -0.03582 0.16238 0.25490 0.48261 0.15390 Mulliken charges: 1 1 2 3 4 5 6 7 8 Br Br N N N C C H 0.107915 0.086044 -0.344934 0.032835 0.026903 -0.072216 -0.200046 0.363498 0.00000 -1.03766345e+00 8.90636983e-01 -3.89363773e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6375 2.2638 -0.0001 3.4758 -52.4254 -58.7710 -58.9377 -5.4206 -0.0002 -0.0007 4.2860 -2.0596 -2.2263 -5.4206 -0.0002 -0.0007 -6.0876 47.1657 0.0008 -10.8512 2.7757 -0.0051 0.5127 11.2934 -0.0001 0.0012 -1483.8899 -278.0603 -72.4523 5.0799 -0.0069 -11.0734 -0.0090 0.0027 -0.0064 -311.7039 -296.6941 -62.3266 0.0040 0.0015 4.9636 0 -267.4690217 4.931E-9 9.396E-4 3.1865036,-1.5312782,-1.6552254,-4.0300724,-0.0001781,-0.0005122 C01 [X(C2H1Br2N3)] -1.0376635 0.890637 -0.0000389 @ -0.000340712 -0.000029466 0.000001033 0.000224805 -0.000016020 0.000009210 -0.002724459 -0.002014960 -0.000005729 0.000282981 0.000824166 0.000105484 0.002055229 -0.000440265 0.000068125 0.001060009 0.001578793 -0.000058720 -0.000800699 0.000098711 -0.000125321 0.000242846 -0.000000959 0.000005917 225.84949999999998 AuxInfo=1/0/N:6,7,1,2,4,3,5/CRV:1.3,2.3,5.2,7.2/rA:8BrBrNN2N2C3C3H/rB:;;;s3;s1s3s4;s2s4s5;s3;/rC:;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000081904 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 18 C1[X(C2HBr2N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 225.84949999999998 0 1 AuxInfo=1/0/N:6,7,1,2,4,3,5/CRV:1.3,2.3,5.2,7.2/rA:8BrBrNN2N2C3C3H/rB:;;;s3;s1s3s4;s2s4s5;s3;/rC:;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20898.inp" -scrdir="/scratch/" chk=000081904-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000081904 1 2 3 4 5 6 7 8 79 79 14 14 14 12 12 1 78.9183361 78.9183361 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 1.0078250 3 3 2 2 2 0 0 1 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| 0.002701 0.000936 0.003781 0.001387 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.488457e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 233.6105174838 74 162 74 24 24 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 8 8 8 1.00e+00 60 F 0 0 0 0 0 0 0 0 225.84949999999998 AuxInfo=1/0/N:6,7,1,2,4,3,5/CRV:1.3,2.3,5.2,7.2/rA:8BrBrNN2N2C3C3H/rB:;;;s3;s1s3s4;s2s4s5;s3;/rC:;;;;;;;; 0.000000 5.790088 0.000000 2.902711 3.984572 0.000000 2.919808 2.903792 2.240663 0.000000 4.113970 2.864710 1.398045 2.335845 0.000000 1.908452 3.985195 1.381859 1.347358 2.281135 0.000000 4.013592 1.906670 2.130789 1.389102 1.366039 2.134978 0.000000 3.182472 4.894248 1.019160 3.233287 2.100057 2.180561 3.103120 0.000000 C2HBr2N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 225.84949999999998 AuxInfo=1/0/N:6,7,1,2,4,3,5/CRV:1.3,2.3,5.2,7.2/rA:8BrBrNN2N2C3C3H/rB:;;;s3;s1s3s4;s2s4s5;s3;/rC:;;;;;;;; 5.2977994 0.3701401 0.3459684 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= 903 NPrTT= 4398 LenC2= 902 LenP2D= 3626. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 74 RedAO= T EigKep= 3.75D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 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= 74 74 74 74 74 MxSgAt= 8 MxSgA2= 8. 1 Closed 1 1 1 -267.402585686793 -267.369772401594 0.032813285199 -267.464048429526 -0.094276027933 -267.462024950059 0.002023479468 -267.468201247917 -0.006176297859 -267.468854048723 -0.000652800806 -267.469010033886 -0.000155985163 -267.469014282876 -0.000004248991 -267.469014965164 -0.000000682288 -267.469014974525 -0.000000009361 -267.469014977128 -0.000000002603 -267.469014977181 -0.000000000054 -267.469014977189 -0.000000000007 -267.469014977190 -0.000000000002 -267.469014977 14 2.487658703755e+02 -1.080815204313e+03 3.309698014767e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=4781932. IVT= 35998 IEndB= 35998 NGot= 402653184 MDV= 398765487 LenX= 398765487 LenY= 398759570 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= 2775 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 8. Will process 9 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111 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= 402653026 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=4746972. 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= 2775 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 4.44D-15 3.70D-09 XBig12= 1.86D+02 7.15D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.44D-15 3.70D-09 XBig12= 7.16D+01 1.74D+00. 24 vectors produced by pass 2 Test12= 4.44D-15 3.70D-09 XBig12= 8.40D-01 2.13D-01. 24 vectors produced by pass 3 Test12= 4.44D-15 3.70D-09 XBig12= 2.82D-03 1.07D-02. 23 vectors produced by pass 4 Test12= 4.44D-15 3.70D-09 XBig12= 5.13D-07 1.31D-04. 10 vectors produced by pass 5 Test12= 4.44D-15 3.70D-09 XBig12= 8.46D-11 1.71D-06. 2 vectors produced by pass 6 Test12= 4.44D-15 3.70D-09 XBig12= 8.93D-15 1.64D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 131 with 27 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 66.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 122.873 -1.190 52.994 -0.003 0.003 23.361 206.287 -0.884 116.023 -0.006 0.002 32.527 (Enter /mnt/data/applications/G09/g09/l716.exe) PT103.700S 2017-06-13T03:56:08.000+02:00 -14.12029 -14.07291 -14.04296 -10.04615 -10.02101 -1.03637 -0.87293 -0.83386 -0.78404 -0.75303 -0.61680 -0.58258 -0.53417 -0.45358 -0.44488 -0.40553 -0.33292 -0.31836 -0.31686 -0.29636 -0.27566 -0.27303 -0.26122 -0.24439 -0.08615 -0.07608 -0.05610 -0.03311 0.01090 0.03635 0.04142 0.05525 0.05825 0.06002 0.07272 0.09974 0.16057 0.20047 0.22342 0.25415 0.27941 0.31687 0.34212 0.35008 0.35380 0.40360 0.41829 0.42730 0.42931 0.43296 0.45161 0.45635 0.46271 0.47336 0.49776 0.54091 0.56906 0.58924 0.64350 0.70534 0.76827 0.80814 0.86886 0.99740 1.18142 1.32094 1.33678 6.71437 8.70749 22.37237 22.39346 31.34691 31.44077 31.46108 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 Br Br N N N C C H 0.107911 0.086051 -0.344938 0.032829 0.026913 -0.072205 -0.200056 0.363496 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 Br Br N N N C C 0.107911 0.086051 0.018558 0.032829 0.026913 -0.072205 -0.200056 0.00000 -1.05911394e+00 8.64966977e-01 -3.90859316e-05 1.22873153e+02 -1.18996776e+00 5.29939335e+01 -2.58517890e-03 2.63726834e-03 2.33608457e+01 -6.1850 -0.0003 -0.0002 0.0004 3.2665 21.9736 125.1354 139.8364 261.3478 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 125.0748 139.8363 261.3477 279.2271 341.6945 436.9631 622.2657 674.1299 687.5470 902.8416 965.4224 1068.6964 1178.2509 1209.8730 1287.6545 1327.9877 1425.2576 3603.7080 14.1392 20.6829 27.6357 9.3383 8.4212 15.7917 7.3417 1.4693 4.3033 10.9809 8.8955 6.2701 3.8818 8.9721 7.0212 8.5817 1.9123 1.0837 0.1303 0.2383 1.1121 0.4290 0.5793 1.7765 1.6749 0.3934 1.1986 5.2737 4.8849 4.2192 3.1751 7.7379 6.8590 8.9168 2.2887 8.2921 4.1373 0.1022 0.2755 4.7881 4.3500 6.7961 14.9313 98.5317 19.0015 1.8193 42.6745 16.0746 0.4353 282.1109 1.2851 111.9984 133.2599 94.0564 35 35 7 7 7 6 6 1 0.00 0.00 0.12 0.00 0.00 0.12 0.00 0.00 0.00 0.00 0.00 -0.74 0.00 0.00 0.05 0.00 0.00 -0.43 0.00 0.00 -0.38 0.00 0.00 0.29 -0.21 0.16 0.00 0.22 0.16 0.00 0.00 -0.38 0.00 0.00 -0.39 0.00 -0.03 -0.37 0.00 -0.01 -0.37 0.00 0.01 -0.35 0.00 -0.02 -0.40 0.00 0.34 0.15 0.00 -0.33 0.12 0.00 -0.04 -0.35 0.00 0.05 -0.37 0.00 -0.10 -0.26 0.00 0.11 -0.34 0.00 -0.09 -0.23 0.00 -0.16 -0.43 0.00 0.00 0.00 -0.04 0.00 0.00 0.05 0.00 0.00 0.35 0.00 0.00 -0.03 0.00 0.00 -0.39 0.00 0.00 0.45 0.00 0.00 -0.45 0.00 0.00 0.56 -0.01 -0.05 0.00 -0.04 0.08 0.00 0.30 0.17 0.00 -0.27 -0.03 0.00 0.31 -0.25 0.00 -0.07 0.26 0.00 -0.06 -0.31 0.00 0.58 0.35 0.00 0.16 0.03 0.00 0.17 -0.04 0.00 -0.36 0.10 0.00 -0.50 0.01 0.00 -0.36 -0.11 0.00 -0.36 0.16 0.00 -0.35 -0.15 0.00 -0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.45 0.00 0.00 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0.889 2.981 42.133 0.889 2.981 30.539 25.831 15.021 12.601 1 0.610 1.928 3.020 2 0.615 1.913 2.806 3 0.669 1.744 1.653 4 0.680 1.712 1.538 5 0.721 1.592 1.204 6 0.797 1.390 0.836 0.922355e-02 -2.035102 -4.685995 0.197034e+16 15.294541 35.216981 0.660500e-16 -16.180127 -37.256119 1 0.163192e+01 0.212700 0.489759 2 0.145416e+01 0.162613 0.374430 3 0.742699e+00 -0.129187 -0.297464 4 0.688830e+00 -0.161888 -0.372760 5 0.542841e+00 -0.265327 -0.610939 6 0.396574e+00 -0.401676 -0.924892 0.141096e+02 1.149515 2.646857 1 0.220680e+01 0.343763 0.791544 2 0.203772e+01 0.309145 0.711832 3 0.139532e+01 0.144675 0.333125 4 0.135117e+01 0.130709 0.300970 5 0.123802e+01 0.092728 0.213515 6 0.113818e+01 0.056210 0.129429 0.100000e+01 0.000000 0.000000 0.132527e+09 8.122305 18.702299 0.105371e+07 6.022720 13.867825 000081904 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6920 2.1985 -0.0001 3.4757 -52.2514 -57.5924 -58.9378 -6.1048 -0.0003 -0.0007 4.0091 -1.3318 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