Gaussian 09 GINC-KIMIK2075 CBGUSER 000229990 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 159.94559999999996 0 1 AuxInfo=1/0/N:7,5,6,4,1,3,2/CRV:1.3,3.3,4.3,6.1/rA:12BrOO1C3CC3C3HHHHH/rB:;;s2s3;s2;s1s4;s6;s5;s5;s5;s7;s7;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9578.inp" -scrdir="/scratch/" chk=000229990.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000229990 1 2 3 4 5 6 7 8 9 10 11 12 79 16 16 12 12 12 12 1 1 1 1 1 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 2 3 4 5 5 5 6 7 7 6 4 5 4 6 8 9 10 7 11 12 1.9004 1.3834 1.4536 1.2042 1.4898 1.0951 1.0948 1.0948 1.3303 1.0856 1.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 2 2 3 2 2 2 8 8 9 1 1 4 6 6 11 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 5 3 6 6 8 9 10 9 10 10 4 7 7 11 12 12 116.1196 121.7557 108.8892 129.3551 102.4232 109.5862 109.5873 112.0737 112.0745 110.7623 113.5395 122.1589 124.3016 123.9088 122.2103 113.8809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 4 4 4 2 2 3 3 1 1 4 4 2 2 2 2 2 4 4 4 4 6 6 6 6 4 4 5 5 5 6 6 6 6 7 7 7 7 3 6 8 9 10 1 7 1 7 11 12 11 12 -0.0079 179.9988 -179.9873 60.8806 -60.8539 -179.9657 0.0665 0.0416 -179.9262 -0.0146 -179.9499 179.9505 0.0152 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 50 100 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 12 12 12 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= 1326 NPrTT= 6588 LenC2= 1309 LenP2D= 5001. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 81 RedAO= T EigKep= 2.38D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00900 0.00982 0.01911 0.02019 0.03000 0.03010 0.05990 0.10056 0.10659 0.11576 0.14427 0.16002 0.16029 0.16098 0.18648 0.22999 0.24202 0.25005 0.25602 0.28499 0.31332 0.34046 0.34261 0.34301 0.34690 0.35476 0.37867 0.48944 0.60206 0.84977 RFO step: Lambda=-2.91476439D-07. 1 2 0.00063357 0.00000018 0.00000042 0.00000039 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 3.69199 2.64475 2.80319 2.36167 2.83498 2.07618 2.08398 2.08398 2.56129 2.06609 2.06928 2.00718 2.15148 1.92856 2.20314 1.82645 1.92283 1.92285 1.94219 1.94219 1.90638 1.99668 2.11192 2.17458 2.13200 2.07703 2.07415 0.00050 3.14115 -3.14146 1.05237 -1.05210 -3.14087 0.00074 -0.00026 3.14135 -0.00002 3.14157 3.14155 -0.00004 -0.00004 -0.00005 0.00004 -0.00013 0.00028 0.00001 0.00003 0.00003 -0.00003 0.00008 0.00000 -0.00005 0.00000 0.00006 -0.00006 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00004 -0.00001 0.00005 0.00004 0.00007 -0.00011 -0.00003 0.00003 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00017 0.00034 -0.00045 -0.00015 0.00047 0.00007 0.00013 0.00013 -0.00014 0.00013 0.00005 -0.00024 0.00016 -0.00021 0.00004 0.00032 0.00025 0.00024 -0.00030 -0.00030 -0.00019 -0.00023 0.00007 0.00017 0.00028 0.00029 -0.00056 -0.00041 0.00044 0.00001 0.00005 -0.00003 -0.00043 -0.00041 0.00045 0.00046 0.00002 0.00001 0.00001 -0.00001 -0.00034 -0.00033 0.00035 -0.00014 0.00041 -0.00002 -0.00004 -0.00004 0.00002 0.00010 -0.00006 0.00013 -0.00013 0.00031 -0.00018 0.00000 -0.00015 -0.00015 0.00007 0.00007 0.00014 0.00002 -0.00002 0.00000 0.00010 0.00032 -0.00042 -0.00004 0.00002 -0.00002 -0.00004 -0.00001 -0.00012 -0.00011 -0.00005 -0.00005 0.00000 0.00002 -0.00001 0.00002 -0.00018 0.00002 -0.00010 -0.00029 0.00088 0.00005 0.00009 0.00009 -0.00013 0.00023 -0.00001 -0.00012 0.00003 0.00011 -0.00014 0.00032 0.00010 0.00009 -0.00022 -0.00022 -0.00005 -0.00022 0.00005 0.00017 0.00037 0.00061 -0.00098 -0.00045 0.00046 -0.00001 0.00002 -0.00005 -0.00054 -0.00052 0.00040 0.00042 0.00002 0.00003 0.00000 0.00001 3.69181 2.64476 2.80310 2.36138 2.83585 2.07623 2.08406 2.08406 2.56117 2.06632 2.06928 2.00707 2.15151 1.92867 2.20300 1.82678 1.92293 1.92293 1.94197 1.94197 1.90633 1.99647 2.11197 2.17475 2.13238 2.07764 2.07317 0.00005 -3.14158 -3.14148 1.05239 -1.05215 -3.14141 0.00021 0.00014 -3.14142 0.00000 -3.14159 3.14156 -0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000277 0.000061 0.001940 0.000634 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.160821e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 2 3 4 5 5 5 6 7 7 6 4 5 4 6 8 9 10 7 11 12 1.9537 1.3995 1.4834 1.2497 1.5002 1.0987 1.1028 1.1028 1.3554 1.0933 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 4 2 2 3 2 2 2 8 8 9 1 1 4 6 6 11 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 5 3 6 6 8 9 10 9 10 10 4 7 7 11 12 12 115.0032 123.2707 110.4986 126.2307 104.6479 110.1701 110.1709 111.2794 111.2794 109.2275 114.4016 121.0041 124.5943 122.1548 119.0051 118.8401 -DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 5 5 4 4 4 2 2 3 3 1 1 4 2 2 2 2 2 4 4 4 4 6 6 6 4 4 5 5 5 6 6 6 6 7 7 7 3 6 8 9 10 1 7 1 7 11 12 11 0.0288 -180.0255 -179.9926 60.2964 -60.281 -179.9586 0.0423 -0.0149 -180.014 -0.0013 -180.0016 179.9978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 159.94559999999996 AuxInfo=1/0/N:7,5,6,4,1,3,2/CRV:1.3,3.3,4.3,6.1/rA:12BrOO1C3CC3C3HHHHH/rB:;;s2s3;s2;s1s4;s6;s5;s5;s5;s7;s7;/rC:;;;;;;;;;;;; 0.000000 4.072061 0.000000 3.119732 2.262173 0.000000 2.844763 1.383399 1.204207 0.000000 5.252508 1.453638 2.671972 2.407798 0.000000 1.900406 2.338349 2.438247 1.489835 3.694387 0.000000 2.841233 2.695584 3.624936 2.494638 4.148124 1.330320 0.000000 6.055005 1.999329 3.721183 3.259691 1.095130 4.332658 4.481280 0.000000 5.422547 2.092536 2.666659 2.695036 1.094823 4.048134 4.645122 1.816341 0.000000 5.422000 2.092551 2.666412 2.694861 1.094825 4.048031 4.645627 1.816350 1.801970 0.000000 3.031266 3.779178 4.561617 3.499631 5.230343 2.135286 1.085550 5.519317 5.713691 5.714351 0.000000 3.867209 2.387317 3.972484 2.768504 3.744343 2.122862 1.090795 3.824486 4.349734 4.350945 1.824006 0.000000 4.4478408 0.9189623 0.7653823 -9.92945 -1.04327 -0.96055 -0.79860 -0.71637 -0.66812 -0.58796 -0.50748 -0.46955 -0.44529 -0.43717 -0.40190 -0.39501 -0.38440 -0.35221 -0.31884 -0.31151 -0.27074 -0.26119 -0.24461 -0.23797 -0.09926 -0.04028 0.01704 0.04215 0.05382 0.05479 0.05614 0.09991 0.12428 0.14646 0.16833 0.17082 0.19316 0.21745 0.21888 0.22677 0.25329 0.28669 0.29054 0.30539 0.33097 0.33749 0.37034 0.40624 0.41008 0.43095 0.45679 0.46461 0.50145 0.53743 0.55882 0.62010 0.68528 0.69587 0.79585 0.80286 0.80690 0.83151 0.89736 0.95124 1.00884 1.04706 1.05340 1.11052 1.16854 1.22963 1.65456 1.71929 7.55627 22.28028 22.49481 22.53127 22.65943 41.49590 41.54548 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 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 -18.81229 -18.77556 -10.04445 -9.97872 -9.95611 -9.92945 -1.04327 -0.96055 -0.79860 -0.71637 -0.66812 -0.58796 -0.50748 -0.46955 -0.44529 -0.43717 -0.40190 -0.39501 -0.38440 -0.35221 -0.31884 -0.31151 -0.27074 -0.26119 -0.24461 -0.23797 -0.09926 -0.04028 0.01704 0.04215 0.05382 0.05479 0.05614 0.09991 0.12428 0.14646 0.16833 0.17082 0.19316 0.21745 0.21888 0.22677 0.25329 0.28669 0.29054 0.30539 0.33097 0.33749 0.37034 0.40624 0.41008 0.43095 0.45679 0.46461 0.50145 0.53743 0.55882 0.62010 0.68528 0.69587 0.79585 0.80286 0.80690 0.83151 0.89736 0.95124 1.00884 1.04706 1.05340 1.11052 1.16854 1.22963 1.65456 1.71929 7.55627 22.28028 22.49481 22.53127 22.65943 41.49590 41.54548 -0.00007 0.00007 -0.00050 0.00012 -0.00010 -0.00028 0.01014 -0.01038 0.40231 0.39170 -0.13113 0.12536 -0.11129 -0.09540 0.00015 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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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 1.21386 0.79535 1.09857 1.21534 1.35496 0.29004 0.37847 0.53943 0.02007 0.01779 0.01789 1.13234 0.85935 0.94846 0.87451 0.97866 1.19674 1.26657 0.15384 0.38982 0.47769 1.13246 0.85918 0.97600 0.83914 1.30437 1.09396 1.00915 0.41166 0.20228 0.36114 1.17452 0.81400 0.80902 0.14629 0.87719 0.85974 0.75712 -0.02600 0.10087 0.14933 1.17434 0.81432 0.75465 0.66294 0.69736 0.96327 0.98541 0.06828 0.17758 0.19996 1.17449 0.81399 0.75500 0.59833 0.81017 0.91778 0.83431 -0.01949 0.01626 0.28060 1.17442 0.81417 0.76113 0.59180 0.97629 0.93461 0.71237 0.22172 0.07691 0.21025 0.51489 0.25171 0.51302 0.24350 0.51301 0.24350 0.51191 0.24764 0.50558 0.23085 1.6043 -2.7937 0.0002 3.2215 -42.6034 -51.5696 -50.5892 1.2239 -0.0029 -0.0081 5.6507 -3.3155 -2.3351 1.2239 -0.0029 -0.0081 79.2708 -35.8422 0.0325 11.7740 -7.8107 0.0088 24.5607 -3.4803 0.0076 -0.0009 -1013.9466 -337.7713 -63.0500 34.5702 -0.0495 49.9168 -0.0490 -0.0247 -0.0231 -216.6830 -195.9270 -71.4309 -0.0111 -0.0254 18.8933 0 0 0 0 0 0 0 0 0 0 0 0 159.94559999999996 AuxInfo=1/0/N:7,5,6,4,1,3,2/CRV:1.3,3.3,4.3,6.1/rA:12BrOO1C3CC3C3HHHHH/rB:;;s2s3;s2;s1s4;s6;s5;s5;s5;s7;s7;/rC:;;;;;;;;;;;; 0.000000 4.168273 0.000000 3.142075 2.332301 0.000000 2.913653 1.399540 1.249742 0.000000 5.344968 1.483386 2.728607 2.431895 0.000000 1.953717 2.383237 2.455343 1.500206 3.751299 0.000000 2.895178 2.766728 3.682532 2.529147 4.250083 1.355379 0.000000 6.194065 2.057124 3.794266 3.312190 1.098667 4.439513 4.645934 0.000000 5.503369 2.131832 2.710884 2.721591 1.102794 4.101776 4.747083 1.817318 0.000000 5.502613 2.131842 2.710338 2.721491 1.102793 4.101448 4.746985 1.817317 1.798142 0.000000 3.037404 3.859746 4.596853 3.527992 5.342996 2.147031 1.093326 5.708981 5.821628 5.821415 0.000000 3.911078 2.404886 3.999595 2.752103 3.810948 2.115519 1.095018 3.966725 4.419246 4.419487 1.883989 0.000000 4.2944503 0.8856165 0.7376983 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= 81 81 81 81 81 MxSgAt= 12 MxSgA2= 12. 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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= 1326 NPrTT= 6588 LenC2= 1308 LenP2D= 4974. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 81 RedAO= T EigKep= 2.49D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 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= 81 81 81 81 81 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -318.678642182693 -318.648241701616 0.030400481077 -318.779711371106 -0.131469669491 -318.789651774027 -0.009940402921 -318.831126069538 -0.041474295511 -318.833928773497 -0.002802703959 -318.834109250153 -0.000180476656 -318.834135301883 -0.000026051730 -318.834138324356 -0.000003022474 -318.834138385384 -0.000000061028 -318.834138392460 -0.000000007076 -318.834138392648 -0.000000000188 -318.834138392667 -0.000000000019 -318.834138392670 -0.000000000003 -318.834138393 14 3.089840241716e+02 -1.281267079881e+03 3.835058392823e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6458168. IVT= 39229 IEndB= 39229 NGot= 402653184 MDV= 397097775 LenX= 397097775 LenY= 397090773 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= 3321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 6.31164301e-01 -1.09911866e+00 9.56981877e-05 1 2 3 4 5 6 7 8 9 10 11 12 35 8 8 6 6 6 6 1 1 1 1 1 -0.017137734 0.011974965 -0.000012172 -0.004688192 -0.018351521 -0.000022838 0.005085523 0.071236192 0.000053826 -0.004659557 -0.058273660 -0.000048763 0.003736291 -0.004915407 -0.000000333 0.007662924 0.015647823 0.000013719 -0.002832895 -0.031495120 0.000066575 0.006779180 0.001185798 -0.000000405 0.004234728 0.004016277 0.003010605 0.004231793 0.004019941 -0.003002992 -0.008337710 0.001593917 -0.000025885 0.005925651 0.003360794 -0.000031340 0.071236192 0.017406549 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -318.841171675930 -318.841190546541 -0.000018870610 -318.841190527985 0.000000018556 -318.841190607926 -0.000000079941 -318.841190667758 -0.000000059832 -318.841190673359 -0.000000005601 -318.841190673523 -0.000000000164 -318.841190673548 -0.000000000025 -318.841190673549 -0.000000000001 -318.841190674 9 3.085512155446e+02 -1.271278781294e+03 3.788078050762e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6458168. IVT= 39229 IEndB= 39229 NGot= 402653184 MDV= 397097775 LenX= 397097775 LenY= 397090773 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= 3321 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 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 -18.822102 -18.776248 -10.049266 -9.986129 -9.961853 -9.936387 -1.023675 -0.946375 -0.787099 -0.713206 -0.666440 -0.588589 -0.506543 -0.463206 -0.436940 -0.436134 -0.405301 -0.391092 -0.377002 -0.352664 -0.321870 -0.304513 -0.271778 -0.260899 -0.241835 -0.239232 -0.107077 -0.056624 0.005629 0.033445 0.047374 0.054149 0.054893 0.096541 0.120559 0.137188 0.162405 0.163213 0.181258 0.202276 0.219674 0.220375 0.252668 0.278668 0.288723 0.293282 0.332514 0.334676 0.369809 0.403863 0.406765 0.429102 0.459295 0.462658 0.494120 0.508308 0.536150 0.616860 0.679227 0.684790 0.786320 0.798344 0.802702 0.829090 0.886987 0.933623 1.001618 1.034499 1.051694 1.101955 1.169039 1.226586 1.653761 1.707509 7.278513 22.269219 22.485108 22.521566 22.639094 41.485904 41.537775 29.116237 29.116737 15.957434 15.957346 15.958617 15.955409 2.489091 2.821139 1.063476 1.182134 1.652506 1.600282 1.746024 1.253193 1.316455 1.644291 1.553704 1.675742 1.270629 1.162110 2.153085 1.122005 2.272036 0.962599 2.267022 1.006307 1.761593 1.507333 2.000917 1.786392 0.640317 0.406598 0.235940 0.993029 1.228209 2.031743 1.192525 1.095590 1.081558 2.318140 1.172594 1.539153 1.458801 1.427129 1.311197 2.016950 1.381155 1.425154 2.017691 1.470571 1.411335 1.886788 1.010294 1.473523 2.187067 2.878682 2.733257 1.658337 2.721627 2.453778 2.580925 2.554127 2.701621 3.013781 3.138011 2.853028 2.765755 2.506118 2.608273 2.664369 2.700135 2.826106 5.094267 5.373958 3.331541 57.400983 57.391966 57.384046 57.391111 105.849019 105.840871 3.085512155446D+02 PT212.300S Thu Jan 4 23:02:36 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br O O C C C C H H H H H 0.058239 -0.277987 -0.189339 0.337900 -0.498105 -0.181430 -0.473672 0.233404 0.243479 0.243484 0.240456 0.263571 0.00000 -9.93639 -1.02367 -0.94638 -0.78710 -0.71321 -0.66644 -0.58859 -0.50654 -0.46321 -0.43694 -0.43613 -0.40530 -0.39109 -0.37700 -0.35266 -0.32187 -0.30451 -0.27178 -0.26090 -0.24184 -0.23923 -0.10708 -0.05662 0.00563 0.03345 0.04737 0.05415 0.05489 0.09654 0.12056 0.13719 0.16240 0.16321 0.18126 0.20228 0.21967 0.22037 0.25267 0.27867 0.28872 0.29328 0.33251 0.33468 0.36981 0.40386 0.40677 0.42910 0.45930 0.46266 0.49412 0.50831 0.53615 0.61686 0.67923 0.68479 0.78632 0.79834 0.80270 0.82909 0.88699 0.93362 1.00162 1.03450 1.05169 1.10196 1.16904 1.22659 1.65376 1.70751 7.27851 22.26922 22.48511 22.52157 22.63909 41.48590 41.53778 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 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 -18.82210 -18.77625 -10.04927 -9.98613 -9.96185 -9.93639 -1.02367 -0.94638 -0.78710 -0.71321 -0.66644 -0.58859 -0.50654 -0.46321 -0.43694 -0.43613 -0.40530 -0.39109 -0.37700 -0.35266 -0.32187 -0.30451 -0.27178 -0.26090 -0.24184 -0.23923 -0.10708 -0.05662 0.00563 0.03345 0.04737 0.05415 0.05489 0.09654 0.12056 0.13719 0.16240 0.16321 0.18126 0.20228 0.21967 0.22037 0.25267 0.27867 0.28872 0.29328 0.33251 0.33468 0.36981 0.40386 0.40677 0.42910 0.45930 0.46266 0.49412 0.50831 0.53615 0.61686 0.67923 0.68479 0.78632 0.79834 0.80270 0.82909 0.88699 0.93362 1.00162 1.03450 1.05169 1.10196 1.16904 1.22659 1.65376 1.70751 7.27851 22.26922 22.48511 22.52157 22.63909 41.48590 41.53778 -0.00006 0.00005 -0.00047 0.00014 -0.00010 -0.00027 0.00922 0.01290 0.40037 0.40776 -0.11924 0.10836 -0.11221 -0.09529 -0.00007 0.07270 0.05010 -0.04678 0.00002 -0.07450 0.00135 0.00000 0.00000 0.00247 0.01004 0.00000 -0.00005 -0.19209 0.00017 0.04732 0.02481 0.00619 0.00000 0.00753 -0.02272 -0.04329 -0.03424 0.00019 -0.05974 -0.01865 0.00012 -0.00925 -0.03451 0.06955 -0.00015 0.05885 0.00035 0.15491 0.13628 0.00112 -0.07931 -0.00322 0.00000 -0.00718 0.02689 0.03808 0.00272 0.12540 0.00009 0.00041 0.09553 0.02315 -0.00026 0.00125 0.02550 0.04551 0.06548 0.00002 0.00880 -0.03085 0.00088 0.04002 0.02011 -0.00122 -2.28290 0.03891 -0.00475 0.03305 -0.04624 0.00479 -0.00491 -0.00039 -0.00017 0.00173 0.00003 -0.00061 0.00115 0.00682 0.01619 0.22102 0.30628 -0.09339 0.10792 -0.11797 -0.10545 -0.00008 0.07397 0.02753 -0.03416 -0.00001 -0.09619 0.01284 -0.00002 -0.00005 -0.01085 0.01558 -0.00001 -0.00011 -0.54268 0.00061 0.15094 -0.04855 0.08500 -0.00005 0.01458 -0.21745 -0.29556 -0.10373 0.00073 -0.18313 0.04750 -0.00249 0.29628 -0.08939 0.04308 -0.00071 0.52489 0.00326 1.34168 0.54766 0.00834 -0.65096 0.05582 0.00008 -0.02878 0.58238 -0.20799 -0.48432 1.58534 -0.00008 -0.07731 1.14935 0.23383 -0.00417 0.21919 -0.04547 0.14931 0.56230 0.00111 -0.30112 -0.03158 -0.47492 0.40205 0.18278 0.35959 4.66892 -0.11411 0.04171 -0.05529 0.11681 0.02560 -0.01850 -0.00012 -0.00007 -0.00015 0.00035 -0.00025 0.00014 0.00575 0.00650 0.07405 0.01950 0.00188 -0.05988 0.10051 0.08017 0.00010 -0.11808 -0.09153 0.16024 -0.00005 0.34028 0.03498 -0.00011 0.00009 0.41378 0.14479 -0.00021 -0.00019 -0.41013 0.00031 0.07757 -0.15950 0.13302 -0.00007 -0.09707 -0.06754 0.08384 0.00838 -0.00007 -0.02452 -0.00142 -0.00004 -0.00061 0.01571 -0.01918 0.00026 -0.12150 -0.00052 -0.31240 -0.14849 -0.00844 0.69741 0.19160 0.00019 -0.51324 0.51145 0.15899 -0.02673 0.47374 0.00057 0.04669 0.33266 0.33089 -0.00137 0.16418 0.06408 0.23055 0.16329 0.00044 -0.15612 0.06414 -0.08089 -0.03529 0.08571 0.06122 -0.00660 -0.00734 0.00379 0.01929 -0.00909 0.00976 -0.00225 0.00004 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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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 1.21534 0.78897 1.08857 1.20979 1.35619 0.29916 0.38700 0.54721 0.01966 0.01796 0.01891 1.13240 0.85930 0.95204 0.88888 0.96901 1.17908 1.26584 0.16826 0.39035 0.47753 1.13256 0.85910 0.97951 0.86159 1.30858 1.05619 1.00329 0.43103 0.21442 0.37313 1.17461 0.81403 0.80838 0.19015 0.86117 0.84577 0.74468 -0.02827 0.08514 0.16184 1.17438 0.81433 0.75269 0.67333 0.69221 0.95200 0.98223 0.07376 0.17780 0.20333 1.17457 0.81401 0.75570 0.61048 0.79537 0.89807 0.82294 -0.00384 0.01938 0.27822 1.17446 0.81419 0.76321 0.60159 0.97400 0.92222 0.70455 0.22097 0.07410 0.21733 0.51273 0.25177 0.50924 0.24348 0.50923 0.24347 0.50747 0.24942 0.50324 0.23406 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br O O C C C C H H H H H 0.051256 -0.282684 -0.219402 0.342509 -0.496056 -0.164895 -0.466625 0.235498 0.247285 0.247299 0.243112 0.262703 0.00000 6.98458658e-01 -1.14287711e+00 -2.02527359e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7753 -2.9049 -0.0005 3.4044 -41.6081 -51.9446 -50.9953 1.5346 -0.0006 -0.0016 6.5746 -3.7619 -2.8127 1.5346 -0.0006 -0.0016 84.3805 -34.8611 0.0021 12.2747 -7.7717 -0.0075 25.5322 -3.3828 -0.0057 -0.0003 -1035.6459 -350.6252 -63.9769 38.1499 -0.0012 53.3629 -0.0168 0.0036 -0.0121 -223.9676 -203.9469 -73.6921 0.0006 -0.0018 20.0496 0 -318.8411907 6.773E-9 9.935E-5 4.8880356,-2.79688,-2.0911556,1.1409255,-0.0004623,-0.001218 C01 [X(C4H5Br1O2)] 0.6984587 -1.1428771 -0.0002025 @ 0.000036927 -0.000010084 0.000002434 -0.000067175 0.000017055 0.000032957 -0.000039689 -0.000123162 0.000043677 0.000330318 0.000198510 -0.000114620 -0.000020437 -0.000012330 0.000003311 -0.000281929 -0.000125180 0.000032333 0.000086893 0.000205942 0.000002541 0.000032588 0.000000209 0.000000837 0.000015940 0.000002413 0.000023883 0.000012718 0.000002568 -0.000025123 -0.000046487 -0.000091183 -0.000003362 -0.000059666 -0.000064757 0.000001131 159.94559999999996 AuxInfo=1/0/N:7,5,6,4,1,3,2/CRV:1.3,3.3,4.3,6.1/rA:12BrOO1C3CC3C3HHHHH/rB:;;s2s3;s2;s1s4;s6;s5;s5;s5;s7;s7;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000229990 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C4H5BrO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 159.94559999999996 0 1 AuxInfo=1/0/N:7,5,6,4,1,3,2/CRV:1.3,3.3,4.3,6.1/rA:12BrOO1C3CC3C3HHHHH/rB:;;s2s3;s2;s1s4;s6;s5;s5;s5;s7;s7;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32028.inp" -scrdir="/scratch/" chk=000229990-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 000229990 1 2 3 4 5 6 7 8 9 10 11 12 79 16 16 12 12 12 12 1 1 1 1 1 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 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 (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| 0.000324 0.000105 0.002504 0.001066 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.659574e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 265.0785682460 81 183 81 26 26 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 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 159.94559999999996 AuxInfo=1/0/N:7,5,6,4,1,3,2/CRV:1.3,3.3,4.3,6.1/rA:12BrOO1C3CC3C3HHHHH/rB:;;s2s3;s2;s1s4;s6;s5;s5;s5;s7;s7;/rC:;;;;;;;;;;;; 0.000000 4.168273 0.000000 3.142076 2.332300 0.000000 2.913653 1.399539 1.249742 0.000000 5.344967 1.483386 2.728607 2.431894 0.000000 1.953717 2.383237 2.455344 1.500206 3.751298 0.000000 2.895178 2.766728 3.682533 2.529147 4.250083 1.355379 0.000000 6.194064 2.057124 3.794266 3.312190 1.098667 4.439513 4.645934 0.000000 5.503369 2.131832 2.710884 2.721591 1.102794 4.101777 4.747084 1.817317 0.000000 5.502613 2.131842 2.710338 2.721491 1.102793 4.101448 4.746986 1.817317 1.798142 0.000000 3.037404 3.859746 4.596853 3.527993 5.342996 2.147031 1.093326 5.708981 5.821629 5.821415 0.000000 3.911078 2.404886 3.999595 2.752103 3.810948 2.115519 1.095018 3.966725 4.419246 4.419487 1.883989 0.000000 C4H5BrO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 159.94559999999996 AuxInfo=1/0/N:7,5,6,4,1,3,2/CRV:1.3,3.3,4.3,6.1/rA:12BrOO1C3CC3C3HHHHH/rB:;;s2s3;s2;s1s4;s6;s5;s5;s5;s7;s7;/rC:;;;;;;;;;;;; 4.2944492 0.8856166 0.7376984 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= 1326 NPrTT= 6588 LenC2= 1308 LenP2D= 4974. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 81 RedAO= T EigKep= 2.49D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 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= 81 81 81 81 81 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -318.687012000712 -318.613125298730 0.073886701982 -318.770935906879 -0.157810608149 -318.785093874132 -0.014157967252 -318.836247227217 -0.051153353086 -318.840835186597 -0.004587959380 -318.841143920740 -0.000308734143 -318.841187273658 -0.000043352918 -318.841192593911 -0.000005320253 -318.841192699267 -0.000000105356 -318.841192711985 -0.000000012718 -318.841192712356 -0.000000000371 -318.841192712387 -0.000000000031 -318.841192712390 -0.000000000003 -318.841192712 14 3.085512361803e+02 -1.271278782077e+03 3.788077849385e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=6458300. IVT= 39361 IEndB= 39361 NGot= 939524096 MDV= 933968555 LenX= 933968555 LenY= 933961553 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= 3321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 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= 939523891 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=6428217. 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= 3321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 38 vectors produced by pass 0 Test12= 3.67D-15 2.56D-09 XBig12= 1.91D+02 8.98D+00. AX will form 38 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 3.67D-15 2.56D-09 XBig12= 7.82D+01 2.35D+00. 36 vectors produced by pass 2 Test12= 3.67D-15 2.56D-09 XBig12= 6.31D-01 2.40D-01. 36 vectors produced by pass 3 Test12= 3.67D-15 2.56D-09 XBig12= 2.65D-04 2.60D-03. 27 vectors produced by pass 4 Test12= 3.67D-15 2.56D-09 XBig12= 6.76D-08 6.01D-05. 4 vectors produced by pass 5 Test12= 3.67D-15 2.56D-09 XBig12= 5.17D-12 3.49D-07. 1 vectors produced by pass 6 Test12= 3.67D-15 2.56D-09 XBig12= 5.37D-16 4.59D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 178 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 63.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 84.683 7.664 75.101 -0.002 0.002 29.784 125.203 28.850 175.757 -0.002 0.008 41.243 (Enter /mnt/data/applications/G09/g09/l716.exe) PT169.900S Thu Jan 4 23:03:20 2018 -18.82210 -18.77624 -10.04926 -9.98612 -9.96185 -9.93639 -1.02367 -0.94637 -0.78710 -0.71321 -0.66644 -0.58859 -0.50654 -0.46320 -0.43694 -0.43613 -0.40530 -0.39109 -0.37700 -0.35267 -0.32187 -0.30451 -0.27178 -0.26091 -0.24183 -0.23923 -0.10708 -0.05662 0.00563 0.03345 0.04738 0.05414 0.05484 0.09654 0.12056 0.13718 0.16241 0.16320 0.18126 0.20229 0.21967 0.22039 0.25267 0.27868 0.28876 0.29330 0.33254 0.33474 0.36984 0.40388 0.40686 0.42913 0.45925 0.46281 0.49415 0.50831 0.53616 0.61687 0.67922 0.68481 0.78630 0.79835 0.80273 0.82909 0.88698 0.93361 1.00160 1.03449 1.05170 1.10196 1.16905 1.22658 1.65377 1.70751 7.27841 22.26923 22.48511 22.52157 22.63910 41.48590 41.53778 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br O O C C C C H H H H H 0.051192 -0.282717 -0.219467 0.342697 -0.496066 -0.164951 -0.466507 0.235513 0.247276 0.247290 0.243112 0.262629 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 Br O O C C C C 0.051192 -0.282717 -0.219467 0.342697 0.234012 -0.164951 0.039234 0.00000 8.98783573e-01 9.93330769e-01 2.02258991e-04 8.46833074e+01 7.66433873e+00 7.51007068e+01 -2.41705436e-03 1.75217450e-03 2.97840913e+01 -9.0351 0.0005 0.0005 0.0010 4.1634 5.7324 41.9581 89.8414 138.3414 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 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 41.9352 89.8398 138.3385 156.4096 256.3301 329.9823 341.5517 369.7394 543.3334 628.4374 665.9412 756.9879 803.2679 943.9284 958.9579 1066.6331 1112.8656 1146.3930 1204.3039 1387.0889 1423.6667 1450.5347 1463.2854 1600.3547 1641.8270 3006.9160 3110.2334 3117.8249 3152.6748 3233.9480 4.5600 1.1675 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