Gaussian 09 GINC-KIMIK2132 CBGUSER 000078504 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 146.9622 0 1 AuxInfo=1/0/N:7,8,5,6,1,2,4,3/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,7.2,8.2/rA:10ClClN2N2C3C3C3C3HH/rB:;;;s1s3;s2s3;s4s5;s4s6;s7;s8;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24104.inp" -scrdir="/scratch/" chk=000078504.chk nprocshared=8 mem=31GB #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 000078504 1 2 3 4 5 6 7 8 9 10 35 35 14 14 12 12 12 12 1 1 34.9688527 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 2 2 0 0 0 0 1 1 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 1 2 3 3 4 4 5 6 7 8 5 6 5 6 7 8 7 8 9 10 1.7101 1.7101 1.3477 1.3478 1.3479 1.3478 1.3776 1.3776 1.0838 1.0838 estimate D2E/DX2|estimate D2E/DX2|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 5 7 1 1 3 2 2 3 4 4 5 4 4 6 3 4 5 5 5 6 6 6 7 7 7 8 8 8 6 8 3 7 7 3 8 8 5 9 9 6 10 10 116.0703 116.0654 115.8084 122.2245 121.9671 115.8008 122.2324 121.9667 121.9662 115.5168 122.517 121.9643 115.519 122.5167 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 5 5 8 8 7 7 1 1 3 3 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 5 5 6 6 7 7 8 8 7 7 7 7 8 8 8 8 1 7 2 8 5 9 6 10 4 9 4 9 4 10 4 10 -179.9858 0.024 -179.9815 -0.0191 0.0003 179.9917 0.0046 179.9954 179.995 0.0043 -0.0154 179.9938 179.9651 -0.0251 0.0052 -179.985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 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= 1830 NPrTT= 8950 LenC2= 1686 LenP2D= 5998. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 1.54D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02382 0.02383 0.02384 0.02384 0.02384 0.02385 0.02385 0.16000 0.16156 0.17025 0.23512 0.23705 0.25000 0.25991 0.27435 0.34700 0.35541 0.35671 0.45380 0.49655 0.50902 0.54222 0.55491 0.60036 RFO step: Lambda=-4.23430923D-06 EMin= 2.38201895D-02 1 2 0.00070225 0.00000036 0.00000033 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 3.42581 3.42579 2.54051 2.54052 2.57698 2.57699 2.68079 2.68079 2.06417 2.06417 2.04204 2.06515 2.05928 2.08599 2.13792 2.05928 2.08599 2.13792 2.09167 2.06033 2.13118 2.09167 2.06032 2.13119 3.14159 0.00003 -3.14154 -0.00001 0.00002 -3.14157 0.00001 3.14157 -3.14159 -0.00001 -0.00004 3.14155 3.14152 -0.00004 -0.00001 -3.14157 0.00013 0.00013 -0.00058 -0.00058 -0.00030 -0.00031 -0.00066 -0.00065 -0.00008 -0.00008 0.00027 -0.00017 0.00006 0.00009 -0.00015 0.00006 0.00009 -0.00015 0.00010 -0.00024 0.00014 0.00010 -0.00023 0.00013 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 0.00142 0.00143 -0.00063 -0.00063 -0.00011 -0.00011 -0.00032 -0.00032 -0.00020 -0.00020 0.00016 0.00034 0.00035 -0.00048 0.00013 0.00035 -0.00048 0.00013 -0.00038 0.00041 -0.00003 -0.00038 0.00041 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00034 -0.00033 -0.00064 -0.00063 -0.00041 -0.00042 -0.00102 -0.00102 -0.00004 -0.00004 0.00095 -0.00075 0.00011 0.00071 -0.00082 0.00011 0.00071 -0.00082 0.00072 -0.00170 0.00098 0.00073 -0.00170 0.00097 0.00002 -0.00005 -0.00008 0.00004 -0.00001 -0.00002 0.00000 0.00007 -0.00004 -0.00003 0.00004 0.00004 0.00010 0.00004 -0.00002 -0.00008 0.00108 0.00109 -0.00126 -0.00126 -0.00052 -0.00053 -0.00134 -0.00134 -0.00024 -0.00024 0.00111 -0.00042 0.00047 0.00023 -0.00069 0.00047 0.00023 -0.00069 0.00035 -0.00129 0.00094 0.00035 -0.00128 0.00094 0.00002 -0.00004 -0.00007 0.00003 -0.00001 -0.00002 0.00000 0.00006 -0.00003 -0.00002 0.00003 0.00004 0.00009 0.00004 -0.00001 -0.00007 3.42689 3.42688 2.53925 2.53925 2.57646 2.57647 2.67945 2.67945 2.06393 2.06393 2.04316 2.06473 2.05974 2.08621 2.13723 2.05975 2.08621 2.13723 2.09202 2.05904 2.13213 2.09202 2.05904 2.13213 -3.14158 -0.00001 3.14157 0.00002 0.00000 -3.14159 0.00001 -3.14156 3.14157 -0.00002 0.00000 3.14159 -3.14157 0.00000 -0.00002 3.14155 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000655 0.000229 0.002134 0.000702 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.731081e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 3 3 4 4 5 6 7 8 5 6 5 6 7 8 7 8 9 10 1.8129 1.8129 1.3444 1.3444 1.3637 1.3637 1.4186 1.4186 1.0923 1.0923 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = -0.0006|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0007|-DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 5 7 1 1 3 2 2 3 4 4 5 4 4 6 3 4 5 5 5 6 6 6 7 7 7 8 8 8 6 8 3 7 7 3 8 8 5 9 9 6 10 10 117.0004 118.3242 117.9879 119.5183 122.4938 117.988 119.5182 122.4938 119.8439 118.0483 122.1078 119.8439 118.0479 122.1082 -DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 6 6 5 5 8 8 7 7 1 1 3 3 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 5 5 6 6 7 7 8 8 7 7 7 7 8 8 8 1 7 2 8 5 9 6 10 4 9 4 9 4 10 4 -180.0003 0.0018 180.0029 -0.0005 0.001 -179.9986 0.0003 -180.0015 180.0001 -0.0004 -0.0021 179.9974 -180.004 -0.0021 -0.0006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 146.9622 AuxInfo=1/0/N:7,8,5,6,1,2,4,3/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,7.2,8.2/rA:10ClClN2N2C3C3C3C3HH/rB:;;;s1s3;s2s3;s4s5;s4s6;s7;s8;/rC:;;;;;;;;;; 0.000000 5.180000 0.000000 2.597588 2.597611 0.000000 3.965822 3.965788 2.804700 0.000000 1.710118 3.843129 1.347671 2.383424 0.000000 3.843252 1.710109 1.347841 2.383328 2.286800 0.000000 2.708275 4.379579 2.383240 1.347894 1.377600 2.669688 0.000000 4.379678 2.708368 2.383384 1.347809 2.669774 1.377600 2.286900 0.000000 2.921102 5.463254 3.373536 2.061566 2.162775 3.753247 1.083806 3.253390 0.000000 5.463299 2.921244 3.373639 2.061473 3.753280 2.162727 3.253372 1.083752 4.114700 0.000000 2.8161809 0.9351304 0.7020202 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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 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 -100.73550 -100.73549 -14.05426 -14.05220 -10.02483 -10.02482 -9.97574 -9.97573 -9.21664 -9.21661 -7.04213 -7.04212 -7.02879 -7.02878 -7.02741 -7.02739 -0.96944 -0.89184 -0.85822 -0.81038 -0.72329 -0.63977 -0.61960 -0.52880 -0.50203 -0.46340 -0.44425 -0.43760 -0.39046 -0.36418 -0.34923 -0.31324 -0.29732 -0.29195 -0.27786 -0.25947 -0.24247 -0.11831 -0.08585 -0.00519 0.01598 0.04326 0.11158 0.12305 0.12602 0.17828 0.17950 0.22869 0.25755 0.29473 0.30081 0.30526 0.30791 0.33389 0.35122 0.36653 0.38196 0.39119 0.40212 0.42609 0.44360 0.48684 0.52990 0.56488 0.58188 0.60116 0.63041 0.64250 0.65324 0.68388 0.68941 0.69156 0.70909 0.72131 0.80122 0.84176 0.88815 0.95933 0.97671 1.13915 1.14330 1.27299 1.28052 1.49459 5.83770 5.85161 5.86432 5.86942 5.87173 5.88027 8.76298 8.90447 22.26917 22.33283 22.58428 22.59694 31.41825 31.50502 217.66851 217.83316 -0.00726 0.39712 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.06851 -0.09464 -0.00006 -0.00158 0.00000 0.00000 0.00000 0.00007 0.00472 -0.00635 -0.01914 0.02163 -0.01258 -0.00703 -0.01071 0.00155 0.00627 0.00881 0.00001 -0.00688 0.00238 0.00000 0.00000 -0.00010 -0.00032 0.00000 0.00076 0.00000 -0.00113 0.00000 0.00000 -0.00841 -0.00879 0.00000 0.00032 0.00057 0.00083 -0.00589 0.00382 0.00000 0.00402 0.00000 -0.00102 0.00620 0.00000 -0.00043 -0.00416 -0.00509 0.00001 -0.00542 -0.00931 0.00335 -0.00395 0.00109 0.00000 0.00398 -0.00525 -0.00167 -0.00423 -0.00001 0.00001 0.00000 -0.00013 0.00115 -0.00084 0.00653 -0.00471 -0.00082 0.00539 0.00252 -0.01664 0.01808 0.00909 0.00377 -0.01115 0.00579 0.00000 0.00000 0.00086 -0.00296 0.00145 -0.00299 0.07830 -0.07825 -0.00082 -0.00023 0.00031 -0.00009 -0.00028 -0.00037 -1.07187 1.07214 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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 H 1S 2S 10 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 H 1S|2S|10 H 1S|2S 0.74384 1.22401 0.97474 1.00938 1.09766 0.91145 1.78913 1.79771 1.80170 0.22759 0.22697 0.22735 0.75913 0.86808 0.91056 0.61882 0.81470 0.93690 0.74384 1.22401 0.97474 1.00938 1.09767 0.91145 1.78913 1.79771 1.80170 0.22759 0.22697 0.22735 0.75919 0.86802 0.91056 0.61890 0.81460 0.93688 1.15973 0.83031 0.89048 0.71879 0.92269 1.17292 0.84240 -0.22718 0.25993 0.26110 1.15985 0.83022 0.90455 0.73019 0.93918 1.17400 0.79349 -0.13192 0.27760 0.27263 1.17434 0.81414 0.77666 0.49172 0.85248 0.92373 0.82990 -0.06943 0.17603 0.23416 1.17434 0.81414 0.77666 0.49177 0.85242 0.92370 0.82989 -0.06935 0.17599 0.23418 1.17433 0.81423 0.77283 0.40705 0.93615 0.91227 0.78024 0.13710 0.11240 0.19437 1.17433 0.81423 0.77283 0.40699 0.93620 0.91227 0.78026 0.13707 0.11242 0.19436 0.51471 0.21043 0.51474 0.21038 -0.0006 1.2995 -0.0002 1.2995 -55.4985 -65.5800 -58.8273 0.0006 0.0003 -0.0005 4.4701 -5.6114 1.1413 0.0006 0.0003 -0.0005 -0.0102 37.2266 -0.0039 -0.0031 23.3046 0.0008 -0.0022 14.2250 -0.0022 0.0019 -1221.9035 -566.0507 -60.4567 -0.0120 -0.0016 -0.0067 -0.0005 0.0028 0.0034 -266.8363 -222.0078 -98.9958 -0.0022 0.0010 -0.0047 0 0 0 0 0 0 0 0 0 0 146.9622 AuxInfo=1/0/N:7,8,5,6,1,2,4,3/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,7.2,8.2/rA:10ClClN2N2C3C3C3C3HH/rB:;;;s1s3;s2s3;s4s5;s4s6;s7;s8;/rC:;;;;;;;;;; 0.000000 5.416178 0.000000 2.716853 2.716845 0.000000 4.069695 4.069687 2.819873 0.000000 1.812861 3.962738 1.344383 2.407799 0.000000 3.962747 1.812850 1.344383 2.407801 2.292555 0.000000 2.798776 4.529519 2.422585 1.363681 1.418615 2.716821 0.000000 4.529527 2.798763 2.422583 1.363686 2.716819 1.418613 2.341774 0.000000 2.965036 5.621829 3.412652 2.110355 2.202917 3.809116 1.092310 3.325204 0.000000 5.621838 2.965033 3.412654 2.110356 3.809115 2.202920 3.325201 1.092311 4.212118 0.000000 2.7337675 0.8620035 0.6553580 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= 98 98 98 98 98 MxSgAt= 10 MxSgA2= 10. 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 10 10 10 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 10 10 10 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 10 10 10 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= 1830 NPrTT= 8950 LenC2= 1678 LenP2D= 5932. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 1.67D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 98 98 98 98 98 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 0 1 -1182.59253546576 -1182.58221784143 0.010317624328 -1182.67863044750 -0.096412606072 -1182.68100639075 -0.002375943244 -1182.69317335927 -0.012166968528 -1182.69381881213 -0.000645452857 -1182.69396800343 -0.000149191297 -1182.69397304457 -0.000005041141 -1182.69415596659 -0.000182922021 -1182.69415610938 -0.000000142792 -1182.69415609855 0.000000010831 -1182.69415611236 -0.000000013807 -1182.69415611491 -0.000000002555 -1182.69415611500 -0.000000000090 -1182.69415611501 -0.000000000010 -1182.69415611501 0.000000000003 -1182.69415612 16 1.179680573351e+03 -3.726731224280e+03 8.999611911621e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13727127. IVT= 49970 IEndB= 49970 NGot= 4160749568 MDV= 4147945824 LenX= 4147945824 LenY= 4147935383 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.19921624e-04 5.11252896e-01 -6.15216850e-05 1 2 3 4 5 6 7 8 9 10 17 17 7 7 6 6 6 6 1 1 0.041863843 -0.020447037 0.000001098 -0.041858824 -0.020442061 -0.000005659 -0.000110789 -0.001215242 -0.000034295 0.000077144 0.006532765 -0.000002269 -0.031074119 -0.014485359 0.000009777 0.031169335 -0.014564641 0.000048133 0.017384228 0.031273328 -0.000013785 -0.017416439 0.031180890 -0.000003474 0.007625729 0.001074307 0.000007717 -0.007660106 0.001093051 -0.000007244 0.041863843 0.017719058 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1182.70680729320 -1182.70687254933 -0.000065256136 -1182.70685680375 0.000015745579 -1182.70689349239 -0.000036688640 -1182.70689512549 -0.000001633095 -1182.70689530856 -0.000000183075 -1182.70689532203 -0.000000013466 -1182.70689532365 -0.000000001620 -1182.70689532372 -0.000000000071 -1182.70689532377 -0.000000000048 -1182.70689532 10 1.179017398929e+03 -3.699646463208e+03 8.868479584567e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13727127. IVT= 49970 IEndB= 49970 NGot= 4160749568 MDV= 4147945824 LenX= 4147945824 LenY= 4147935383 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 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 -100.732534 -100.732533 -14.066892 -14.061223 -10.037928 -10.037920 -9.989632 -9.989624 -9.211402 -9.211370 -7.037349 -7.037348 -7.023698 -7.023697 -7.022619 -7.022617 -0.965639 -0.889103 -0.828908 -0.791982 -0.722515 -0.633397 -0.628687 -0.523913 -0.502111 -0.457073 -0.438865 -0.432293 -0.395556 -0.349290 -0.348958 -0.308327 -0.295062 -0.293021 -0.285378 -0.262407 -0.246173 -0.123072 -0.101070 -0.050571 -0.027948 0.027883 0.104520 0.108769 0.112562 0.174923 0.175556 0.227756 0.247762 0.277132 0.293938 0.303290 0.312121 0.327030 0.347138 0.354750 0.370118 0.374849 0.405355 0.418259 0.433850 0.462991 0.524884 0.537410 0.585077 0.593347 0.620055 0.633053 0.655919 0.680872 0.690584 0.696889 0.704543 0.713497 0.804351 0.842665 0.877057 0.954863 0.962244 1.120497 1.124137 1.255984 1.262627 1.477902 5.841376 5.853207 5.866423 5.872132 5.874012 5.883204 8.714277 8.845477 22.259006 22.329710 22.553046 22.557373 31.405733 31.491329 217.605632 217.757909 137.016805 137.016858 22.044845 22.046515 15.956370 15.957160 15.954966 15.955832 21.398322 21.398242 20.478876 20.478893 20.497424 20.497451 20.498474 20.498496 1.838706 2.126863 2.446249 2.916769 2.259887 1.927528 2.091487 1.634351 1.270977 2.153573 1.185779 1.661897 1.967601 1.553140 1.654743 2.206557 2.442831 2.338780 2.190318 1.920739 2.024397 1.942998 1.685392 3.007313 2.888766 2.156460 1.699108 1.517737 1.478664 1.239751 1.194656 1.290669 1.277885 2.493258 1.353417 1.307651 1.464319 1.883840 2.402212 2.625545 2.577585 1.490691 2.761002 1.700005 1.812274 3.587625 2.093116 3.477705 2.317752 2.346441 2.759311 2.401117 2.921935 3.197888 2.406303 3.066878 3.041767 2.795063 2.906993 2.169559 2.718106 3.450629 2.575137 3.615506 3.214284 3.015315 3.795348 4.034122 16.517812 16.515989 16.517048 16.575794 16.520671 16.576970 34.822081 34.899187 57.406095 57.409514 57.392547 57.389845 80.072201 80.066837 561.838757 562.005864 1.179017398929D+03 PT215.100S 2017-06-13T10:00:00.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 Cl Cl N N C C C C H H 0.060294 0.060326 0.168825 0.050211 -0.203725 -0.203731 -0.240968 -0.240967 0.274857 0.274878 0.00000 -10.03792 -9.98963 -9.98962 -9.21140 -9.21137 -7.03735 -7.03735 -7.02370 -7.02370 -7.02262 -7.02262 -0.96564 -0.88910 -0.82891 -0.79198 -0.72252 -0.63340 -0.62869 -0.52391 -0.50211 -0.45707 -0.43887 -0.43229 -0.39556 -0.34929 -0.34896 -0.30833 -0.29506 -0.29302 -0.28538 -0.26241 -0.24617 -0.12307 -0.10107 -0.05057 -0.02795 0.02788 0.10452 0.10877 0.11256 0.17492 0.17556 0.22776 0.24776 0.27713 0.29394 0.30329 0.31212 0.32703 0.34714 0.35475 0.37012 0.37485 0.40535 0.41826 0.43385 0.46299 0.52488 0.53741 0.58508 0.59335 0.62005 0.63305 0.65592 0.68087 0.69058 0.69689 0.70454 0.71350 0.80435 0.84266 0.87706 0.95486 0.96224 1.12050 1.12414 1.25598 1.26263 1.47790 5.84138 5.85321 5.86642 5.87213 5.87401 5.88320 8.71428 8.84548 22.25901 22.32971 22.55305 22.55737 31.40573 31.49133 217.60563 217.75791 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 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 -100.73253 -100.73253 -14.06689 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10PZ 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 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 H 1S 2S 10 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 H 1S|2S|10 H 1S|2S 0.74386 1.22398 0.97505 1.00982 1.09743 0.91973 1.78714 1.79799 1.80184 0.22830 0.22738 0.22768 0.72668 0.86608 0.90822 0.64277 0.85354 0.95653 0.74386 1.22398 0.97505 1.00982 1.09743 0.91973 1.78714 1.79799 1.80184 0.22830 0.22738 0.22768 0.72671 0.86606 0.90822 0.64280 0.85350 0.95653 1.15968 0.83040 0.88642 0.71154 0.92346 1.17730 0.84972 -0.24978 0.24946 0.26565 1.15986 0.83025 0.90248 0.73968 0.92958 1.16992 0.79474 -0.12133 0.29131 0.28092 1.17449 0.81416 0.77042 0.55348 0.82655 0.88962 0.81125 -0.06042 0.16765 0.23181 1.17449 0.81416 0.77042 0.55347 0.82656 0.88962 0.81125 -0.06042 0.16765 0.23181 1.17442 0.81425 0.77552 0.43698 0.92712 0.89237 0.76765 0.12769 0.09661 0.19951 1.17442 0.81425 0.77552 0.43698 0.92713 0.89236 0.76765 0.12770 0.09660 0.19951 0.50898 0.21525 0.50898 0.21525 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 Cl Cl N N C C C C H H 0.005990 0.005995 0.196133 0.022578 -0.178996 -0.178997 -0.212125 -0.212126 0.275773 0.275773 0.00000 -4.25816363e-05 6.47160430e-01 1.30041486e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0001 1.6449 0.0000 1.6449 -56.7361 -65.5152 -59.3553 0.0004 0.0002 0.0000 3.7995 -4.9797 1.1803 0.0004 0.0002 0.0000 -0.0064 39.6516 -0.0011 -0.0005 26.6840 0.0002 -0.0016 14.9000 -0.0003 0.0008 -1326.8200 -582.0269 -61.4279 -0.0181 -0.0236 -0.0106 -0.0008 -0.0261 -0.0003 -286.6110 -241.1595 -101.9516 0.0000 -0.0069 -0.0055 0 -1182.7068953 4.557E-9 3.074E-4 2.8248067,-3.7022954,0.8774887,0.0003339,0.0001668,-0.0000349 C01 [X(C4H2Cl2N2)] -0.0000426 0.6471604 0.000013 @ 0.000103481 -0.000072493 -0.000000539 -0.000106516 -0.000074404 -0.000001432 0.000001245 0.000934686 -0.000002147 -0.000002511 0.000022713 0.000000474 -0.000408039 0.000258795 0.000002386 0.000409089 0.000260054 0.000003613 -0.000291181 -0.000780629 -0.000001308 0.000294122 -0.000776563 0.000000721 -0.000158418 0.000114346 -0.000000616 0.000158727 0.000113495 -0.000001152 146.9622 AuxInfo=1/0/N:7,8,5,6,1,2,4,3/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,7.2,8.2/rA:10ClClN2N2C3C3C3C3HH/rB:;;;s1s3;s2s3;s4s5;s4s6;s7;s8;/rC:;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000078504 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 24 C1[X(C4H2Cl2N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 146.9622 0 1 AuxInfo=1/0/N:7,8,5,6,1,2,4,3/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,7.2,8.2/rA:10ClClN2N2C3C3C3C3HH/rB:;;;s1s3;s2s3;s4s5;s4s6;s7;s8;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2508.inp" -scrdir="/scratch/" chk=000078504-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 000078504 1 2 3 4 5 6 7 8 9 10 35 35 14 14 12 12 12 12 1 1 34.9688527 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 2 2 0 0 0 0 1 1 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| 0.000934 0.000307 0.003095 0.001064 0.000450 0.000300 0.001800 0.001200 NO NO NO YES -3.356293e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 451.0742128151 100 224 100 37 37 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 10 10 10 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 146.9622 AuxInfo=1/0/N:7,8,5,6,1,2,4,3/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,7.2,8.2/rA:10ClClN2N2C3C3C3C3HH/rB:;;;s1s3;s2s3;s4s5;s4s6;s7;s8;/rC:;;;;;;;;;; 0.000000 5.416179 0.000000 2.716854 2.716845 0.000000 4.069695 4.069687 2.819872 0.000000 1.812860 3.962739 1.344383 2.407799 0.000000 3.962748 1.812850 1.344382 2.407801 2.292555 0.000000 2.798775 4.529519 2.422585 1.363681 1.418615 2.716821 0.000000 4.529528 2.798763 2.422583 1.363686 2.716820 1.418613 2.341775 0.000000 2.965036 5.621830 3.412652 2.110356 2.202918 3.809117 1.092311 3.325205 0.000000 5.621839 2.965033 3.412653 2.110356 3.809116 2.202920 3.325202 1.092311 4.212119 0.000000 C4H2Cl2N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 146.9622 AuxInfo=1/0/N:7,8,5,6,1,2,4,3/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,7.2,8.2/rA:10ClClN2N2C3C3C3C3HH/rB:;;;s1s3;s2s3;s4s5;s4s6;s7;s8;/rC:;;;;;;;;;; 2.7337686 0.8620034 0.6553579 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= 1830 NPrTT= 8950 LenC2= 1678 LenP2D= 5932. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 1.67D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 98 98 98 98 98 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 0 1 -1182.61458230071 -1182.57409930578 0.040482994930 -1182.68673989771 -0.112640591930 -1182.68254703201 0.004192865704 -1182.69276541537 -0.010218383357 -1182.70658677371 -0.013821358347 -1182.70675262041 -0.000165846696 -1182.70675669694 -0.000004076529 -1182.70675817709 -0.000001480149 -1182.70689518354 -0.000137006454 -1182.70689531413 -0.000000130593 -1182.70689525864 0.000000055493 -1182.70689532326 -0.000000064620 -1182.70689532421 -0.000000000954 -1182.70689532440 -0.000000000187 -1182.70689532438 0.000000000020 -1182.70689532439 -0.000000000012 -1182.70689532 17 1.179017398497e+03 -3.699646470481e+03 8.868479638451e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=13727087. IVT= 49930 IEndB= 49930 NGot= 402653184 MDV= 389849480 LenX= 389849480 LenY= 389839039 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= 5050 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= 10. Will process 11 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111 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= 402652980 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=13688268. 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 7.06D-15 3.03D-09 XBig12= 2.84D+02 1.15D+01. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 7.06D-15 3.03D-09 XBig12= 6.58D+01 2.07D+00. 30 vectors produced by pass 2 Test12= 7.06D-15 3.03D-09 XBig12= 8.82D-01 2.13D-01. 30 vectors produced by pass 3 Test12= 7.06D-15 3.03D-09 XBig12= 1.99D-03 1.01D-02. 27 vectors produced by pass 4 Test12= 7.06D-15 3.03D-09 XBig12= 4.13D-07 1.55D-04. 11 vectors produced by pass 5 Test12= 7.06D-15 3.03D-09 XBig12= 1.34D-10 2.20D-06. 2 vectors produced by pass 6 Test12= 7.06D-15 3.03D-09 XBig12= 3.06D-14 3.61D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 160 with 33 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 73.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 118.704 0.000 74.839 0.004 0.000 27.086 246.698 -0.001 164.291 0.009 0.001 37.790 (Enter /mnt/data/applications/G09/g09/l716.exe) PT143.900S 2017-06-13T10:01:01.000+02:00 -100.73253 -100.73253 -14.06689 -14.06122 -10.03793 -10.03792 -9.98963 -9.98962 -9.21140 -9.21137 -7.03735 -7.03735 -7.02370 -7.02370 -7.02262 -7.02262 -0.96564 -0.88910 -0.82891 -0.79198 -0.72252 -0.63340 -0.62869 -0.52391 -0.50211 -0.45707 -0.43887 -0.43229 -0.39556 -0.34929 -0.34896 -0.30833 -0.29506 -0.29302 -0.28538 -0.26241 -0.24617 -0.12307 -0.10107 -0.05057 -0.02795 0.02788 0.10452 0.10877 0.11256 0.17492 0.17556 0.22776 0.24776 0.27713 0.29394 0.30329 0.31212 0.32703 0.34714 0.35475 0.37012 0.37485 0.40535 0.41826 0.43385 0.46299 0.52488 0.53741 0.58508 0.59335 0.62005 0.63305 0.65592 0.68087 0.69058 0.69689 0.70454 0.71350 0.80435 0.84266 0.87706 0.95486 0.96224 1.12050 1.12414 1.25598 1.26263 1.47790 5.84138 5.85321 5.86642 5.87213 5.87401 5.88320 8.71428 8.84548 22.25901 22.32971 22.55305 22.55737 31.40573 31.49133 217.60563 217.75791 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 Cl Cl N N C C C C H H 0.005991 0.005995 0.196134 0.022578 -0.178996 -0.178997 -0.212125 -0.212125 0.275773 0.275773 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 Cl Cl N N C C C C 0.005991 0.005995 0.196134 0.022578 -0.178996 -0.178997 0.063648 0.063648 0.00000 -1.42978162e-05 6.47159926e-01 1.30777125e-05 1.18703659e+02 -1.40628661e-04 7.48394681e+01 3.87998341e-03 1.92353608e-04 2.70864522e+01 -0.0038 -0.0019 -0.0009 9.0547 9.9689 16.1304 140.7109 164.9239 187.1348 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 140.6999 164.9215 187.1348 347.0273 356.4416 435.0431 470.0812 558.0298 621.8676 729.3751 776.6265 861.5372 895.3758 936.1776 1090.7824 1147.3857 1163.1304 1250.1379 1363.7394 1366.7032 1472.0770 1498.1965 3178.9068 3183.8863 3.6832 13.2193 20.0224 7.6392 19.2114 12.9783 10.4963 6.1842 12.9974 3.3472 9.9750 1.4503 1.4185 6.2608 8.8609 2.1783 2.6704 12.2310 1.6108 2.3930 4.7527 11.5041 1.0920 1.0973 0.0430 0.2118 0.4131 0.5420 1.4381 1.4472 1.3666 1.1346 2.9614 1.0492 3.5448 0.6342 0.6700 3.2329 6.2116 1.6896 2.1286 11.2623 1.7650 2.6336 6.0681 15.2139 6.5017 6.5535 0.0000 0.2569 0.2462 1.3481 5.6261 22.8010 8.9461 0.0000 0.1805 10.7201 137.9944 29.3278 0.0000 30.3345 40.9463 8.3539 195.7029 0.0681 130.5527 8.2381 24.3685 167.9637 3.7045 0.5258 17 17 7 7 6 6 6 6 1 1 0.00 0.00 -0.08 0.00 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 0.00 -0.12 0.00 0.00 0.30 0.00 0.00 -0.30 0.00 0.00 0.62 0.00 0.00 -0.62 0.00 0.00 0.21 0.00 0.00 0.21 0.00 0.00 -0.68 0.00 0.00 0.17 0.00 0.00 -0.36 0.00 0.00 -0.36 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.29 0.00 0.00 0.29 0.35 0.29 0.00 -0.35 0.29 0.00 0.00 -0.33 0.00 0.00 -0.23 0.00 -0.01 -0.25 0.00 0.01 -0.25 0.00 -0.03 -0.26 0.00 0.03 -0.26 0.00 -0.01 -0.29 0.00 0.01 -0.29 0.00 0.04 -0.17 0.00 0.04 0.17 0.00 0.21 0.00 0.00 -0.33 0.00 0.00 0.14 0.16 0.00 0.14 -0.16 0.00 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0.00 0.05 -0.03 0.00 -0.60 -0.37 0.00 -0.60 0.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.03 0.00 0.05 -0.03 0.00 0.60 0.37 0.00 -0.60 0.37 0.00 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 17 17 7 7 6 6 6 6 1 1 34.96885 34.96885 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 147.95950 660.16604 2093.65912 2753.82516 1.0 0.0 -4.0E-5 0.0 1.0 0.0 4.0E-5 0.0 1.0 asymmetric 1 0.13120 0.04137 0.03145 2.73377 0.86200 0.65536 144719.9 202.44 237.28 269.24 499.29 512.84 625.93 676.34 802.88 894.73 1049.41 1117.39 1239.56 1288.24 1346.95 1569.39 1650.83 1673.48 1798.67 1962.11 1966.38 2117.99 2155.57 4573.73 4580.90 0.055121 0.061846 0.062790 0.022794 -1182.651774 -1182.645049 -1182.644105 -1182.684101 38.809 23.887 84.179 0.000 0.000 0.000 0.889 2.981 40.886 0.889 2.981 29.722 37.032 17.925 13.572 1 0.615 1.913 2.794 2 0.623 1.886 2.493 3 0.632 1.857 2.256 4 0.725 1.581 1.180 5 0.732 1.562 1.138 6 0.796 1.394 0.842 7 0.827 1.316 0.737 8 0.914 1.122 0.528 0.327671e-10 -10.484562 -24.141595 0.740022e+15 14.869245 34.237701 0.663246e-24 -24.178325 -55.672651 1 0.144490e+01 0.159838 0.368040 2 0.122395e+01 0.087763 0.202082 3 0.107061e+01 0.029629 0.068224 4 0.532680e+00 -0.273534 -0.629835 5 0.515438e+00 -0.287824 -0.662738 6 0.398929e+00 -0.399105 -0.918973 7 0.358795e+00 -0.445154 -1.025004 8 0.279054e+00 -0.554312 -1.276349 0.149789e+02 1.175481 2.706645 1 0.202897e+01 0.307275 0.707526 2 0.182214e+01 0.260581 0.600011 3 0.168161e+01 0.225725 0.519750 4 0.123058e+01 0.090110 0.207486 5 0.121811e+01 0.085685 0.197297 6 0.113964e+01 0.056769 0.130716 7 0.111541e+01 0.047436 0.109225 8 0.107260e+01 0.030438 0.070086 0.100000e+01 0.000000 0.000000 0.707407e+08 7.849670 18.074532 0.698384e+06 5.844094 13.456524 000078504 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 1.6449 0.0000 1.6449 -56.7360 -64.4993 -59.3553 0.0000 0.0002 0.0000 3.4608 -4.3024 0.8416 0.0000 0.0002 0.0000 -0.0003 -20.5712 0.0003 0.0000 9.1639 0.0007 0.0000 -3.4289 0.0002 0.0008 -1326.8202 -570.3396 -61.4279 0.0000 -0.0236 0.0003 -0.0009 -0.0261 -0.0005 -275.5412 -241.1596 -98.4093 0.0000 -0.0064 0.0000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1182.7068953 2.789E-9 3.074E-4 0.0551209 0.0618463 C01 [X(C4H2Cl2N2)] -0.0000413 0.6471599 0.0000131 -0.7996906 0.3309712 -0.0000322 0.4444616 -0.2907243 0.0000188 -0.0000447 0.0000206 -0.0562174 -0.79962 -0.3310146 -0.00002 -0.4445053 -0.2907883 -0.0000135 0.0000034 0.0000032 -0.0562142 -1.1450101 -0.0000388 -0.000029 -0.0000454 -0.2656536 -0.000012 -0.0000334 0.0000114 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