Gaussian 09 GINC-KIMIK2022 CBGUSER 000148896 EM64L-G09RevD.01 22-Jul-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 66.0415 0 1 AuxInfo=1/0/N:5,4,1,3,2/CRV:2.3,5.2/rA:12NN2NC3CHHHHHHH/rB:;s2;s1s2;s4;s5;s5;s5;s1;s1;s3;s3;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27832.inp" -scrdir="/scratch/" chk=000148896.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000148896 1 2 3 4 5 6 7 8 9 10 11 12 14 14 14 12 12 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 1 2 2 3 3 4 5 5 5 4 9 10 3 4 11 12 5 6 7 8 1.3768 1.0144 1.0144 1.3469 1.3006 1.0195 1.0203 1.5138 1.0955 1.0946 1.0948 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 4 9 3 2 2 11 1 1 2 4 4 4 6 6 7 1 1 1 2 3 3 3 4 4 4 5 5 5 5 5 5 9 10 10 4 11 12 12 2 5 5 6 7 8 7 8 8 122.3048 120.7389 116.9562 114.4637 108.5541 109.6947 105.2845 128.5756 115.1647 116.2594 110.2136 110.9246 111.3009 106.8796 106.7532 110.5904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 9 9 10 10 4 4 3 3 2 1 1 1 2 2 2 1 1 1 1 2 2 2 2 3 4 4 4 4 4 4 4 4 4 4 3 3 4 4 11 5 5 5 5 5 5 2 5 2 5 11 12 1 5 12 6 7 8 6 7 8 179.7893 0.0041 -0.1137 -179.899 -173.0085 72.4416 -179.7837 -0.0005 -117.4029 -3.4974 114.6699 -121.743 176.6898 -65.1429 58.4442 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 52 100 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= 990 NPrTT= 4977 LenC2= 983 LenP2D= 3903. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T EigKep= 5.83D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00185 0.00301 0.01426 0.01874 0.01998 0.03278 0.05223 0.06996 0.07162 0.13202 0.15444 0.15722 0.16063 0.16095 0.16167 0.16713 0.23613 0.24218 0.28832 0.32809 0.34221 0.34313 0.34506 0.43758 0.44401 0.45447 0.48006 0.49192 0.54483 0.72626 RFO step: Lambda=-4.29602296D-08. 1 2 3 0.00111290 0.00000346 0.00000000 0.00000643 0.00000547 0.00000547 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 D14 D15 2.65261 1.92095 1.92632 2.69941 2.49480 1.93021 1.94690 2.86749 2.08558 2.09426 2.08916 2.09021 2.04176 2.06555 2.03333 1.90504 2.04284 1.97244 2.05276 2.04032 2.18951 1.94915 1.94928 1.90999 1.87209 1.90034 1.88100 -2.77336 0.40345 -0.07137 3.10543 3.01678 0.74895 -3.08701 0.01603 -2.30563 -0.35845 1.73795 -2.46389 2.82144 -1.36533 0.71601 0.00004 0.00005 0.00004 -0.00006 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00004 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00021 -0.00008 -0.00007 0.00011 0.00000 0.00007 0.00008 0.00003 0.00001 0.00000 0.00001 0.00090 0.00097 0.00091 -0.00008 -0.00016 -0.00026 -0.00034 0.00011 0.00005 -0.00014 0.00002 0.00012 -0.00015 0.00009 -0.00004 -0.00004 -0.00589 -0.00637 0.00128 0.00080 0.00047 0.00135 -0.00123 -0.00070 0.00080 0.00073 0.00094 0.00087 0.00020 0.00041 0.00034 0.00000 -0.00002 0.00001 -0.00009 0.00002 -0.00003 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00008 -0.00006 0.00003 0.00009 0.00003 0.00016 0.00008 -0.00005 0.00000 0.00006 0.00004 -0.00010 0.00004 0.00002 -0.00002 0.00001 0.00019 -0.00002 0.00031 0.00011 -0.00041 -0.00069 -0.00002 0.00020 -0.00031 0.00080 0.00078 0.00076 0.00057 0.00056 0.00054 -0.00021 -0.00009 -0.00007 0.00002 0.00003 0.00004 0.00009 0.00005 0.00000 0.00001 0.00001 0.00100 0.00092 0.00096 0.00001 -0.00014 -0.00010 -0.00026 0.00006 0.00004 -0.00009 0.00006 0.00002 -0.00010 0.00011 -0.00006 -0.00004 -0.00570 -0.00638 0.00159 0.00090 0.00006 0.00065 -0.00125 -0.00050 0.00048 0.00152 0.00173 0.00163 0.00077 0.00098 0.00088 2.65240 1.92086 1.92625 2.69943 2.49482 1.93025 1.94699 2.86754 2.08558 2.09427 2.08917 2.09121 2.04268 2.06651 2.03334 1.90491 2.04273 1.97218 2.05282 2.04036 2.18943 1.94921 1.94931 1.90988 1.87221 1.90028 1.88096 -2.77906 0.39706 -0.06979 3.10633 3.01684 0.74960 -3.08827 0.01553 -2.30514 -0.35693 1.73968 -2.46226 2.82222 -1.36436 0.71689 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000019 0.005084 0.001112 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.753479e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 1 2 2 3 3 4 5 5 5 4 9 10 3 4 11 12 5 6 7 8 1.4037 1.0165 1.0194 1.4285 1.3202 1.0214 1.0303 1.5174 1.1036 1.1082 1.1055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 4 4 9 3 2 2 11 1 1 2 4 4 4 6 6 7 1 1 1 2 3 3 3 4 4 4 5 5 5 5 5 5 9 10 10 4 11 12 12 2 5 5 6 7 8 7 8 8 119.7604 116.9844 118.3473 116.5013 109.151 117.0459 113.0126 117.6143 116.9015 125.4498 111.6782 111.6857 109.4343 107.263 108.8813 107.7733 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 9 9 10 10 4 4 3 3 2 1 1 1 2 2 1 1 1 1 2 2 2 2 3 4 4 4 4 4 4 4 4 4 3 3 4 4 11 5 5 5 5 5 2 5 2 5 11 12 1 5 12 6 7 8 6 7 -158.9018 23.1157 -4.0894 177.9282 172.8488 42.9117 -176.8728 0.9185 -132.1027 -20.5377 99.5775 -141.1703 161.6569 -78.2279 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 66.0415 AuxInfo=1/0/N:5,4,1,3,2/CRV:2.3,5.2/rA:12NN2NC3CHHHHHHH/rB:;s2;s1s2;s4;s5;s5;s5;s1;s1;s3;s3;/rC:;;;;;;;;;;;; 0.000000 2.412546 0.000000 3.561206 1.346878 0.000000 1.376819 1.300607 2.226325 0.000000 2.441294 2.392809 2.531575 1.513842 0.000000 2.488362 3.301763 3.616574 2.153593 1.095529 0.000000 3.140507 2.748546 2.583617 2.161790 1.094561 1.759149 0.000000 3.188340 2.709352 2.496534 2.166626 1.094752 1.757862 1.799826 0.000000 1.014431 3.311382 4.322061 2.101796 2.613466 2.212235 3.322143 3.394071 0.000000 1.014412 2.710178 4.016723 2.086241 3.387252 3.502544 4.030747 4.073145 1.729467 0.000000 4.327538 1.930623 1.019492 3.080675 3.545346 4.625479 3.568772 3.420478 5.175013 4.611318 0.000000 3.879420 1.944555 1.020286 2.570602 2.592697 3.651945 2.207358 2.774530 4.549963 4.405359 1.621343 0.000000 9.6817657 4.1641163 2.9968325 -0.91531 -0.83010 -0.70712 -0.64230 -0.52651 -0.48143 -0.45837 -0.41309 -0.38640 -0.37053 -0.33920 -0.29888 -0.25991 -0.18371 -0.13397 0.02124 0.06438 0.07752 0.11153 0.12550 0.14216 0.17026 0.18945 0.19795 0.21166 0.26374 0.27195 0.28846 0.33669 0.34888 0.38028 0.40732 0.44651 0.48731 0.50464 0.53781 0.56495 0.57054 0.61868 0.64674 0.68561 0.80821 0.82269 0.91155 0.93299 0.95452 0.98214 1.02143 1.09826 1.12100 1.19687 1.30659 1.42121 1.46848 22.44613 22.64021 31.42279 31.48427 31.55514 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 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 -14.00197 -13.99273 -13.97294 -9.94881 -9.88307 -0.91531 -0.83010 -0.70712 -0.64230 -0.52651 -0.48143 -0.45837 -0.41309 -0.38640 -0.37053 -0.33920 -0.29888 -0.25991 -0.18371 -0.13397 0.02124 0.06438 0.07752 0.11153 0.12550 0.14216 0.17026 0.18945 0.19795 0.21166 0.26374 0.27195 0.28846 0.33669 0.34888 0.38028 0.40732 0.44651 0.48731 0.50464 0.53781 0.56495 0.57054 0.61868 0.64674 0.68561 0.80821 0.82269 0.91155 0.93299 0.95452 0.98214 1.02143 1.09826 1.12100 1.19687 1.30659 1.42121 1.46848 22.44613 22.64021 31.42279 31.48427 31.55514 0.59305 0.00017 0.00010 -0.00002 0.00000 -0.02322 -0.11560 -0.05355 0.01422 0.01800 -0.00302 -0.00160 0.00977 -0.00012 -0.00392 -0.01534 -0.00007 0.00353 0.00863 -0.00601 -0.00054 -0.07055 0.01698 0.02878 0.00713 0.00727 -0.00444 0.03214 0.00928 0.00135 0.00389 -0.01250 0.01607 -0.02089 0.00656 -0.00244 0.00789 -0.02146 -0.00615 -0.00591 -0.01052 -0.01761 0.01824 -0.00827 0.00140 0.00430 0.00328 0.01921 0.05288 -0.07176 -0.01844 0.02025 0.02527 0.01179 -0.01610 -0.04432 -0.07478 -0.07804 -0.03970 -0.01212 0.00315 -0.85577 -1.49689 0.35936 0.44315 0.00014 0.00011 0.00004 0.00001 -0.02971 -0.14846 -0.06917 0.01850 0.02334 -0.00389 -0.00224 0.01279 -0.00011 -0.00513 -0.02034 0.00002 0.00450 0.01119 -0.00784 -0.00065 -0.09179 0.02238 0.03718 0.00907 0.00944 -0.00552 0.04166 0.01162 0.00118 0.00506 -0.01467 0.01992 -0.02816 0.00912 -0.00369 0.01122 -0.03087 -0.00841 -0.00810 -0.01437 -0.02371 0.02581 -0.01228 0.00294 0.00624 0.00427 0.02606 0.08178 -0.10831 -0.02727 0.03052 0.04036 0.01909 -0.02749 -0.07477 -0.12780 -0.13359 -0.06840 0.00788 -0.00215 0.93501 1.63959 -0.39474 0.01433 -0.00021 -0.00029 -0.00011 -0.00010 0.08291 0.42492 0.20282 -0.05633 -0.06937 0.01158 0.01023 -0.03709 -0.00179 0.01574 0.06665 -0.00304 -0.00955 -0.02868 0.02079 -0.00009 0.23259 -0.06601 -0.08472 -0.01839 -0.02730 0.00515 -0.09949 -0.01731 0.01173 -0.01228 -0.00647 -0.02311 0.10407 -0.04182 0.02965 -0.06350 0.15730 0.03577 0.01959 0.06009 0.08748 -0.11815 0.06551 -0.03404 -0.01997 0.00404 -0.09918 -0.59859 0.71101 0.15457 -0.20558 -0.32907 -0.17062 0.26685 0.74581 1.30510 1.39941 0.75233 0.00544 0.00348 -0.22707 -0.43344 0.11089 -0.01376 0.00068 0.00082 0.00057 -0.00076 0.08413 0.33130 0.16078 -0.04091 -0.08327 0.01809 -0.02066 -0.07176 0.03180 0.00529 0.06748 0.01768 -0.05283 -0.13243 0.10502 0.01874 1.50401 -0.24477 -0.73933 -0.23636 -0.10827 0.22003 -0.76522 -0.37454 -0.21320 -0.11979 0.96394 -0.84665 0.11516 0.11592 -0.70191 0.51753 -0.33607 -0.12056 0.37666 -0.04581 0.12452 -0.33605 0.26590 0.07254 -0.48879 -0.58791 -0.35044 1.19241 -0.95075 0.06889 0.24012 0.69594 0.48834 -0.56133 -2.18462 -2.87093 -3.53618 -2.08595 -0.01541 0.04010 0.30784 0.64046 -0.17005 0.00012 -0.00001 -0.00008 -0.00049 -0.00010 0.02994 0.04470 -0.08476 0.01109 0.39702 0.01985 0.21248 -0.26411 -0.01206 0.07042 0.10225 0.01799 -0.04383 -0.05448 0.02601 0.00375 -0.21409 0.01035 -0.11316 0.11524 -0.06254 -0.13925 -0.14375 0.19998 0.14489 -0.03985 0.12870 -0.11055 0.09721 -0.04319 -0.09455 -0.20995 0.59137 0.13800 0.25112 0.18515 0.27677 -0.27839 0.06968 0.01765 0.03600 -0.42697 -0.17104 0.17278 -0.42453 -0.11136 0.03212 0.06029 0.01624 -0.05500 -0.09968 0.17415 0.10909 0.04270 0.02287 -0.00426 0.00070 -0.00338 0.00264 -0.00008 0.00001 0.00009 0.00028 0.00008 -0.00681 -0.02176 0.01616 -0.08770 -0.09494 0.44129 0.19842 -0.09293 0.10825 -0.12021 -0.19013 0.00199 0.01637 0.01849 -0.00658 -0.00717 -0.05117 0.00552 -0.37007 -0.23619 -0.09951 -0.00760 0.19507 0.12288 0.04429 0.02122 0.00180 0.04038 0.01104 -0.01227 0.04418 -0.18340 -0.24229 -0.02348 -0.00258 -0.06663 -0.39393 0.01523 -0.20804 0.12223 0.40106 -0.73214 -0.04360 -0.31125 -0.00928 -0.06785 0.04678 -0.21776 -0.00657 -0.01371 0.03288 -0.08854 -0.06547 0.02901 -0.01364 0.00097 -0.00265 0.00118 -0.00618 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00048 -0.00072 -0.00014 -0.00046 -0.00188 -0.00691 0.02024 0.02597 0.10709 0.08993 0.01704 0.28510 0.41402 -0.32670 -0.28425 -0.28105 0.00885 0.04105 0.00371 0.00574 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0.02482 1.64804 0.63285 -0.51361 -0.29082 -0.15917 0.12453 0.40860 -0.61472 -0.40505 -0.38821 0.04786 0.01331 -0.02928 -0.00450 0.00983 0.00020 -0.00005 0.00005 0.00015 0.00002 0.01690 0.10498 0.07269 -0.04852 -0.10053 0.20372 0.07902 -0.03941 0.06207 -0.07179 -0.10401 -0.00313 0.01668 0.02320 -0.01477 -0.00070 -0.06879 -0.00874 0.12341 0.05335 -0.01556 -0.01758 -0.08070 0.03412 0.03637 -0.03531 0.03265 -0.09058 -0.03530 0.02343 -0.10261 -0.07892 -0.21763 -0.01459 -0.09799 -0.00865 -0.11878 -0.00674 -0.05638 0.04613 0.09492 0.30076 0.11255 0.45510 -0.53302 -0.14288 -0.12769 0.89494 0.08069 0.47873 0.14542 0.61743 0.23156 0.27617 -0.00570 0.00150 -0.00483 -0.01095 -0.00411 0.00025 0.00031 0.00032 0.00038 0.00117 0.00808 0.01073 0.01220 -0.02261 -0.04356 0.10037 0.03957 -0.02771 0.03411 -0.03867 -0.11595 0.00422 0.01876 0.06213 -0.07198 0.02089 -0.56476 0.00922 1.57101 0.97251 0.17508 -0.21725 -0.93033 -0.24280 -0.10727 -0.12295 0.42734 -0.66849 0.39588 -0.00745 -0.59392 0.29915 -0.51285 -0.07939 -0.43756 -0.02309 -0.30405 0.10172 -0.42347 0.33915 0.98305 -1.83462 -0.56026 -1.43221 0.85218 0.01141 -0.23889 -0.57076 -0.09805 0.02959 0.18096 -0.58692 -0.65048 -0.08797 -0.03144 -0.04183 -0.03191 -0.00184 -0.01903 0.00001 0.00007 -0.00010 0.00012 0.00002 0.06261 -0.04061 0.11109 0.04210 0.08206 -0.00347 0.11919 0.20624 -0.01114 -0.09521 0.00112 -0.04844 0.01772 -0.08583 0.05864 0.00623 -0.00962 -0.06929 -0.03147 0.10128 -0.02988 0.05206 0.00405 -0.04004 0.01772 -0.05142 -0.06113 -0.01367 0.01470 -0.03141 -0.01958 -0.07974 0.02023 -0.08491 0.17171 -0.11090 0.02682 0.10864 -0.02125 0.22016 -0.11212 -0.06166 -0.19299 0.22696 0.36652 -0.50911 0.95499 0.23899 -0.11861 0.10937 0.66773 -0.07426 0.09945 -0.45023 -0.00466 0.00181 -0.00458 0.00426 0.01011 0.00055 0.00193 -0.00020 0.00090 0.00174 -0.00887 -0.00213 0.02650 0.02023 0.02765 -0.00572 0.07240 0.13975 -0.00312 -0.08239 0.01075 -0.04274 0.00798 -0.10857 0.04725 0.01715 -0.10206 -0.82966 -0.40043 1.31972 -0.70462 0.85878 0.70680 -0.29045 0.32778 -0.28942 -0.14122 -0.18165 -0.32232 -0.00180 0.47945 -0.24648 0.22174 -0.01857 -0.08318 -0.06229 0.02722 0.20299 0.19438 0.60281 -1.19749 -0.39345 1.69161 -1.12581 -0.98850 0.90706 -0.86082 0.31547 0.07917 -0.11566 0.48984 -0.32958 0.28584 0.50678 -0.06527 -0.05459 -0.07638 0.01718 0.03756 -0.00009 0.00001 -0.00009 -0.00018 -0.00029 0.07006 -0.04008 0.09941 0.05737 0.08776 0.11230 -0.18940 -0.04213 -0.00885 0.09853 -0.02964 0.03731 0.03857 0.11156 0.04950 -0.10077 0.00484 -0.06201 -0.00275 -0.01188 0.06605 -0.04401 0.02550 0.01910 -0.05000 0.01185 0.02944 -0.07868 -0.06010 0.06019 0.01841 -0.06221 0.02964 0.14928 -0.02094 0.06562 -0.05439 0.17821 0.08412 -0.16365 -0.20678 -0.17065 0.29425 0.01607 0.17004 -0.90133 -0.72450 -0.03037 -0.30644 0.07579 0.07653 0.11474 0.04205 -0.73494 0.01379 0.00900 -0.00097 0.01002 0.01247 0.00060 0.00197 0.00033 0.00032 -0.00036 -0.00916 -0.00640 0.01901 0.02921 0.03805 0.07265 -0.12366 -0.02926 -0.02294 0.07274 -0.00182 0.04292 0.05482 0.20688 0.02943 -0.37821 -0.18481 -1.15174 0.00697 -0.43119 0.97207 -0.58414 0.15857 0.28592 -0.59948 -0.02389 -0.14690 -0.74688 -0.44007 0.32680 0.37855 -0.27913 0.09661 0.61360 0.17564 0.31344 -0.35197 0.76408 -0.21785 -0.46323 -0.52264 0.07727 -1.08145 0.21273 -0.44065 1.53716 0.96615 0.02393 0.49565 -0.33275 0.71928 0.04736 0.28976 0.25517 -0.00661 0.02266 -0.08881 0.02162 0.04235 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 1.15904 0.83143 0.81843 0.70809 0.95209 0.98697 1.22119 0.17359 0.20310 0.57068 1.15959 0.83057 0.87677 0.68884 0.86151 1.13491 0.96246 -0.03318 0.28130 0.31390 1.15937 0.83095 0.85483 0.78280 0.90445 1.07525 1.08920 0.13428 0.31795 0.37609 1.17438 0.81443 0.77335 0.21410 0.85473 0.88373 0.81386 -0.03355 0.18022 0.18540 1.17417 0.81429 0.72998 0.67969 0.93686 0.87440 0.93425 0.22134 0.16378 0.24503 0.51722 0.28703 0.51451 0.26534 0.50514 0.21627 0.49440 0.19270 0.49341 0.19720 0.50987 0.19763 0.51136 0.23699 -1.5194 -1.1116 -1.2906 2.2825 -21.3582 -31.7148 -32.2995 -0.3728 -2.6199 0.7887 7.0993 -3.2573 -3.8420 -0.3728 -2.6199 0.7887 -4.0293 7.8908 0.3441 -6.4181 9.9898 -4.1401 3.8366 0.0204 0.7967 2.0133 -240.5889 -181.8910 -40.9884 13.1323 -6.4049 -12.2326 -1.3679 0.0434 -0.1156 -73.1405 -66.0707 -36.1760 3.7462 0.5480 -0.5849 0 0 0 0 0 0 0 0 0 0 0 0 66.0415 AuxInfo=1/0/N:5,4,1,3,2/CRV:2.3,5.2/rA:12NN2NC3CHHHHHHH/rB:;s2;s1s2;s4;s5;s5;s5;s1;s1;s3;s3;/rC:;;;;;;;;;;;; 0.000000 2.330498 0.000000 3.627608 1.428468 0.000000 1.403702 1.320190 2.338038 0.000000 2.490055 2.523724 2.838065 1.517409 0.000000 2.601733 3.397442 3.892044 2.181235 1.103642 0.000000 3.101690 3.002560 3.095117 2.184834 1.108234 1.781049 0.000000 3.322569 2.753046 2.610688 2.154313 1.105534 1.797195 1.788400 0.000000 1.016525 3.228750 4.426373 2.102440 2.673305 2.343555 3.338335 3.534909 0.000000 1.019362 2.493003 3.914169 2.075572 3.410273 3.605874 3.993971 4.144694 1.748266 0.000000 4.335220 2.010260 1.021423 3.181838 3.847474 4.897397 4.042453 3.613989 5.217337 4.423089 0.000000 3.964098 2.107205 1.030256 2.613455 2.640988 3.741747 2.553286 2.422858 4.679966 4.422457 1.710997 0.000000 8.6261415 4.0306402 2.8115342 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= 64 64 64 64 64 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 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 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= 990 NPrTT= 4977 LenC2= 982 LenP2D= 3876. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T EigKep= 6.24D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 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= 64 64 64 64 64 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -244.162019820183 -244.190219710974 -0.028199890792 -244.268755741156 -0.078536030182 -244.267261278423 0.001494462733 -244.290872275207 -0.023610996784 -244.291472364940 -0.000600089733 -244.291479749299 -0.000007384359 -244.291480263840 -0.000000514541 -244.291516231826 -0.000035967986 -244.291516258267 -0.000000026441 -244.291516257789 0.000000000478 -244.291516271622 -0.000000013833 -244.291516274362 -0.000000002739 -244.291516274385 -0.000000000023 -244.291516274388 -0.000000000003 -244.291516274 15 2.435530542877e+02 -9.362890291120e+02 2.654995021563e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3081944. IVT= 31630 IEndB= 31630 NGot= 939524096 MDV= 937328227 LenX= 937328227 LenY= 937323690 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= 2080 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.97779137e-01 -4.37325088e-01 -5.07751144e-01 1 2 3 4 5 6 7 8 9 10 11 12 7 7 7 6 6 1 1 1 1 1 1 1 -0.006554785 0.019278609 -0.001151867 -0.065356688 0.072582817 0.010053907 0.065490872 -0.023321293 -0.004564804 0.004764753 -0.039387196 0.002222641 -0.024355169 -0.008393934 -0.000305654 -0.006982379 -0.004579620 -0.001109472 0.005423096 -0.005851060 -0.003131112 0.008894285 0.001240212 0.000325627 0.004141393 -0.003004177 0.000109912 0.001785263 0.004430772 0.000578853 0.006769171 0.004930575 0.006108397 0.005980187 -0.017925706 -0.009136428 0.072582817 0.022345648 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -244.311835059847 -244.311919520936 -0.000084461088 -244.311919105235 0.000000415700 -244.311919989461 -0.000000884225 -244.311920737736 -0.000000748275 -244.311952027752 -0.000031290016 -244.311952055131 -0.000000027379 -244.311952042199 0.000000012931 -244.311952062660 -0.000000020461 -244.311952063790 -0.000000001131 -244.311952063791 -0.000000000001 -244.311952063793 -0.000000000002 -244.311952064 12 2.431555717345e+02 -9.266509571414e+02 2.609471667943e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3081944. IVT= 31630 IEndB= 31630 NGot= 939524096 MDV= 937328227 LenX= 937328227 LenY= 937323690 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= 2080 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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0.77230 0.87295 0.99126 1.18580 0.16598 0.23563 0.51438 1.17441 0.81446 0.77291 0.23962 0.83487 0.87640 0.82273 -0.05591 0.13243 0.19761 1.17419 0.81440 0.72575 0.69390 0.93799 0.87025 0.92787 0.25383 0.14779 0.22765 0.50974 0.27314 0.50555 0.25644 0.50426 0.23860 0.49749 0.21034 0.49109 0.19750 0.50294 0.20056 0.50148 0.23128 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N N C C H H H H H H H -0.624874 -0.100817 -0.570751 0.190465 -0.773605 0.217115 0.238010 0.257140 0.292168 0.311410 0.296500 0.267240 0.00000 -4.00698895e-01 -6.27642418e-01 -3.29484742e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0185 -1.5953 -0.8375 2.0697 -22.4841 -29.6894 -33.8091 -0.3523 -4.5945 0.6938 6.1767 -1.0285 -5.1482 -0.3523 -4.5945 0.6938 -0.1130 7.0517 1.8362 -2.6241 8.5156 -1.1503 1.8101 -0.3295 0.5243 1.1037 -262.4488 -197.1232 -42.4565 6.4689 -27.0778 -17.1541 -3.2264 -7.5309 -1.0013 -70.9692 -72.8529 -39.3894 1.7627 -2.0267 -3.1395 0 -244.3119521 3.564E-9 2.796E-5 4.5922538,-0.7646798,-3.827574,-0.2619371,-3.4159204,0.5158374 C01 [X(C2H7N3)] -0.4006989 -0.6276424 -0.3294847 @ 0.000012288 0.000001422 0.000067599 0.000071349 -0.000038468 0.000004425 -0.000068939 0.000064629 -0.000009473 0.000018574 -0.000007676 -0.000032249 0.000001037 -0.000010024 0.000005581 -0.000004547 0.000002318 0.000005327 0.000001955 -0.000001182 -0.000001337 -0.000003186 -0.000002228 0.000006580 -0.000046578 -0.000020254 -0.000013327 -0.000000494 0.000041898 -0.000024742 0.000009459 -0.000003024 -0.000007223 0.000009081 -0.000027410 -0.000001161 66.0415 AuxInfo=1/0/N:5,4,1,3,2/CRV:2.3,5.2/rA:12NN2NC3CHHHHHHH/rB:;s2;s1s2;s4;s5;s5;s5;s1;s1;s3;s3;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000148896 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C2H7N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 66.0415 0 1 AuxInfo=1/0/N:5,4,1,3,2/CRV:2.3,5.2/rA:12NN2NC3CHHHHHHH/rB:;s2;s1s2;s4;s5;s5;s5;s1;s1;s3;s3;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11951.inp" -scrdir="/scratch/" chk=000148896-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 000148896 1 2 3 4 5 6 7 8 9 10 11 12 14 14 14 12 12 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000117 0.000040 0.021436 0.007225 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.571713e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 178.2362588238 64 148 64 20 20 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 66.0415 AuxInfo=1/0/N:5,4,1,3,2/CRV:2.3,5.2/rA:12NN2NC3CHHHHHHH/rB:;s2;s1s2;s4;s5;s5;s5;s1;s1;s3;s3;/rC:;;;;;;;;;;;; 0.000000 2.330498 0.000000 3.627608 1.428468 0.000000 1.403702 1.320191 2.338039 0.000000 2.490055 2.523724 2.838065 1.517410 0.000000 2.601733 3.397443 3.892045 2.181235 1.103642 0.000000 3.101689 3.002560 3.095118 2.184834 1.108234 1.781048 0.000000 3.322568 2.753046 2.610688 2.154313 1.105534 1.797196 1.788400 0.000000 1.016525 3.228750 4.426373 2.102440 2.673305 2.343554 3.338334 3.534909 0.000000 1.019363 2.493004 3.914170 2.075572 3.410274 3.605875 3.993971 4.144694 1.748267 0.000000 4.335220 2.010260 1.021422 3.181838 3.847474 4.897397 4.042453 3.613988 5.217337 4.423089 0.000000 3.964098 2.107205 1.030256 2.613455 2.640988 3.741748 2.553286 2.422858 4.679966 4.422457 1.710997 0.000000 C2H7N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 66.0415 AuxInfo=1/0/N:5,4,1,3,2/CRV:2.3,5.2/rA:12NN2NC3CHHHHHHH/rB:;s2;s1s2;s4;s5;s5;s5;s1;s1;s3;s3;/rC:;;;;;;;;;;;; 8.6261410 4.0306397 2.8115339 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= 990 NPrTT= 4977 LenC2= 982 LenP2D= 3876. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T EigKep= 6.24D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 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= 64 64 64 64 64 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -244.194596498389 -244.223814439352 -0.029217940962 -244.295379945047 -0.071565505696 -244.287164553315 0.008215391732 -244.310884774988 -0.023720221673 -244.311931686746 -0.001046911758 -244.311939255834 -0.000007569088 -244.311942982433 -0.000003726600 -244.311946005517 -0.000003023084 -244.311946050837 -0.000000045320 -244.311946039649 0.000000011188 -244.311946054154 -0.000000014505 -244.311946055723 -0.000000001570 -244.311946055738 -0.000000000015 -244.311946055739 -0.000000000001 -244.311946056 15 2.431556207097e+02 -9.266510227758e+02 2.609471971866e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=3082052. IVT= 31738 IEndB= 31738 NGot= 939524096 MDV= 937328119 LenX= 937328119 LenY= 937323582 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= 2080 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= 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= 939523908 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=3053253. 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= 2080 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. 36 vectors produced by pass 0 Test12= 2.26D-15 2.56D-09 XBig12= 1.48D+02 1.04D+01. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 2.26D-15 2.56D-09 XBig12= 5.43D+01 1.89D+00. 36 vectors produced by pass 2 Test12= 2.26D-15 2.56D-09 XBig12= 1.27D-01 5.46D-02. 36 vectors produced by pass 3 Test12= 2.26D-15 2.56D-09 XBig12= 2.51D-05 6.88D-04. 17 vectors produced by pass 4 Test12= 2.26D-15 2.56D-09 XBig12= 1.38D-09 5.53D-06. 2 vectors produced by pass 5 Test12= 2.26D-15 2.56D-09 XBig12= 4.96D-14 3.36D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 163 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 45.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 66.219 -1.214 43.901 0.168 1.345 26.381 130.809 -9.060 67.062 -2.910 3.043 38.363 (Enter /mnt/data/applications/G09/g09/l716.exe) PT107S 2017-07-22T15:58:06.000+02:00 -13.99691 -13.99305 -13.98700 -9.95130 -9.89862 -0.88092 -0.81468 -0.70042 -0.65185 -0.51435 -0.47494 -0.45587 -0.39926 -0.38494 -0.37955 -0.34753 -0.30044 -0.24423 -0.19871 -0.13761 0.01048 0.06654 0.06927 0.11565 0.12415 0.14527 0.15872 0.16225 0.17542 0.18728 0.24431 0.25774 0.28125 0.32253 0.35271 0.39417 0.40448 0.44652 0.47372 0.50522 0.50976 0.54547 0.57807 0.60205 0.64106 0.64957 0.78257 0.80891 0.89762 0.93308 0.94217 0.98588 1.02636 1.08172 1.11234 1.15057 1.25889 1.38215 1.40254 22.42707 22.61893 31.41357 31.47763 31.52208 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N N C C H H H H H H H -0.624803 -0.100788 -0.570746 0.190381 -0.773585 0.217108 0.238010 0.257134 0.292152 0.311403 0.296497 0.267239 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 N N N C C -0.021248 -0.100788 -0.007011 0.190381 -0.061334 0.00000 -4.59662241e-01 6.00551997e-01 3.01808262e-01 6.62191850e+01 -1.21390917e+00 4.39009797e+01 1.67640985e-01 1.34496165e+00 2.63808073e+01 -13.4352 -0.0008 -0.0007 -0.0006 12.5517 13.1084 128.7729 193.2245 241.1269 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 128.7618 193.2127 241.1263 302.3140 347.0468 417.9062 475.8205 549.4713 587.0819 617.3161 809.9177 981.4717 985.8372 1034.0672 1154.0821 1249.9025 1374.5289 1394.1129 1459.5283 1480.7262 1599.6793 1623.0147 1667.3256 2969.2992 3051.0701 3088.5688 3388.9559 3533.9267 3586.7549 3686.8761 1.0383 1.5516 2.4517 1.6942 1.3141 2.2686 1.7584 1.7786 3.5568 1.3947 3.8696 2.0308 1.4024 1.5147 2.0594 1.4294 2.0245 1.6706 1.0493 1.1173 1.4746 1.5465 1.6714 1.0380 1.0954 1.1001 1.0494 1.0446 1.0929 1.1028 0.0101 0.0341 0.0840 0.0912 0.0933 0.2334 0.2346 0.3164 0.7223 0.3131 1.4955 1.1526 0.8030 0.9543 1.6161 1.3157 2.2536 1.9130 1.3170 1.4434 2.2233 2.4002 2.7377 5.3919 6.0077 6.1827 7.1012 7.6865 8.2836 8.8319 10.0159 51.0362 21.6475 12.7245 186.1146 2.7471 90.1817 106.6195 11.1248 239.5287 4.6426 23.3221 0.2730 5.9375 43.3450 17.2619 35.0161 63.9256 19.9626 9.2862 44.1603 85.9128 82.6834 23.8957 23.2902 16.7703 9.1295 21.0163 9.9800 16.2873 7 7 7 6 6 1 1 1 1 1 1 1 -0.01 -0.01 -0.03 0.00 0.01 0.02 0.00 -0.02 0.01 0.00 0.00 0.00 0.01 0.00 0.01 -0.12 0.03 0.52 0.52 -0.01 -0.10 -0.33 0.00 -0.35 0.01 -0.02 -0.10 0.00 -0.01 -0.05 0.00 0.03 0.26 -0.07 0.21 -0.27 0.02 -0.01 0.07 0.00 0.05 -0.06 0.05 -0.13 0.02 0.01 0.05 -0.04 -0.08 0.05 0.03 -0.06 -0.02 -0.12 -0.32 0.00 0.11 -0.02 0.20 0.18 0.09 -0.20 -0.48 0.16 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