Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.5169,-.2975,.2611;.574,2.6535,.1631;-.0339,2.9391,-.5611;.35,-2.5418,2.2279;.2165,-3.1803,1.5215;.0683,2.7637,.9741;-.363,-1.9052,2.0979;.852,.1655,-.3542;.7961,1.1543,-.1306;-1.2292,3.0138,-1.7759;-.8985,3.2145,-2.6534;-1.4845,2.082,-1.8039;2.3876,-1.0523,1.2876;2.7969,-.5303,1.9825;1.7537,-1.6667,1.7271;-.5119,-.5289,-.4975;-.2604,-1.8461,-.7809;-1.2091,-.3962,.6988;-1.1781,.1286,-1.5206; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 558.2846750429 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.069e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.014 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.5169,-.2975,.2611;.574,2.6535,.1631;-.0339,2.9391,-.5611;.35,-2.5418,2.2279;.2165,-3.1803,1.5215;.0683,2.7637,.9741;-.363,-1.9052,2.0979;.852,.1655,-.3542;.7961,1.1543,-.1306;-1.2292,3.0138,-1.7759;-.8985,3.2145,-2.6534;-1.4845,2.082,-1.8039;2.3876,-1.0523,1.2876;2.7969,-.5303,1.9825;1.7537,-1.6667,1.7271;-.5119,-.5289,-.4975;-.2604,-1.8461,-.7809;-1.2091,-.3962,.6988;-1.1781,.1286,-1.5206; -705.40177939 558.28467504 -1263.68645443 -2090.67796753 826.99151310 -1406.59109272 701.18931334 2.00600760 40.999942440373 40.999942440373 81.999884880746 -44.218133170094 -3.736632456808 -47.954765626902 0 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6835 -681.6041 -681.4026 -531.4799 -531.0508 -531.0367 -531.0034 -530.9797 -192.2576 -35.6459 -34.3964 -34.2684 -31.8131 -31.2465 -31.1099 -30.7845 -30.6312 -17.8675 -17.6986 -17.0234 -16.8867 -16.7521 -16.6687 -15.9327 -15.2771 -15.0169 -13.7744 -13.4674 -13.1474 -12.7956 -12.6273 -12.5845 -12.4676 -12.0049 -11.8320 -11.4502 -11.4047 -10.8855 -10.8298 -10.6847 -10.6024 2.5826 2.9730 3.8236 3.9533 5.4607 5.7048 6.4489 7.5044 7.7282 8.0992 8.2129 8.8752 9.5963 10.2548 10.8738 13.2347 14.1010 15.2203 21.6024 22.0346 22.6603 23.2058 23.6291 24.3550 24.6169 24.7610 25.3845 26.0709 26.3784 26.5852 27.1210 27.6685 28.2758 29.5801 29.8660 30.2260 30.6189 30.8632 31.0414 31.6854 31.9565 32.1901 32.8920 33.0382 33.4036 33.5815 33.6986 34.3434 34.6019 34.9707 35.6522 36.1404 36.6819 36.9418 37.3665 37.6516 39.8122 40.1914 40.5572 42.0148 45.2758 45.8085 45.9956 46.8622 47.1772 47.3527 47.6003 47.6364 47.7879 47.8744 48.0043 48.2206 48.4395 48.4567 48.5793 48.8170 49.0324 49.1206 49.4753 51.9999 52.0941 52.6471 52.7890 53.6208 55.5062 57.3092 58.9853 64.9393 65.7087 67.1570 67.5078 67.6865 68.2967 69.2412 69.8408 72.2684 72.6973 73.7159 73.9767 75.1800 78.8023 81.8606 88.6407 88.9361 89.5406 270.2465 687.2350 688.3298 692.4257 693.8783 697.5531 890.7899 891.7613 900.0228 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.511739 -0.862056 0.467461 -0.833012 0.447120 0.435600 0.456634 -0.809076 0.505828 -0.844833 0.435343 0.463587 -0.862417 0.432140 0.465455 0.729151 -0.366112 -0.392547 -0.380003 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4883 8.8621 0.5325 8.8330 0.5529 0.5644 0.5434 8.8091 0.4942 8.8448 0.5647 0.5364 8.8624 0.5679 0.5345 4.2708 9.3661 9.3925 9.3800 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 0.5117 -0.8621 0.4675 -0.8330 0.4471 0.4356 0.4566 -0.8091 0.5058 -0.8448 0.4353 0.4636 -0.8624 0.4321 0.4655 0.7292 -0.3661 -0.3925 -0.3800 0.7634 1.6980 0.8052 1.7223 0.7860 0.7917 0.7917 1.8265 0.7685 1.6995 0.7920 0.7924 1.6896 0.7951 0.8058 3.6233 1.0434 1.0165 1.0348 0.7634 1.6980 0.8052 1.7223 0.7860 0.7917 0.7917 1.8265 0.7685 1.6995 0.7920 0.7924 1.6896 0.7951 0.8058 3.6233 1.0434 1.0165 1.0348 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5435 0.2137 0.6455 0.7906 0.2149 0.1598 0.7778 0.7452 0.1566 0.5463 0.6841 0.7927 0.7203 0.7927 0.6478 0.9957 0.9339 0.9285 0 7 0 12 1 2 1 5 1 8 2 9 3 4 3 6 3 14 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006757471 -705.342117097757 7.14984 -6.62614 0.52371 6.88654 -5.88527 1.00127 5.37317 -4.70539 0.66778 1.31253 3.33619 Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.5179,-.2976,.2587;.574,2.6542,.1633;-.0381,2.9387,-.5573;.3461,-2.537,2.2266;.2166,-3.1794,1.523;.0758,2.7702,.9767;-.367,-1.903,2.0881;.853,.1663,-.3557;.7941,1.1546,-.127;-1.2308,3.0085,-1.7749;-.8953,3.2083,-2.6512;-1.4828,2.0759,-1.8028;2.3874,-1.0509,1.2876;2.7976,-.5318,1.9823;1.7495,-1.6614,1.7259;-.5097,-.5295,-.4983;-.2609,-1.8464,-.7862;-1.2021,-.3997,.7029;-1.1817,.1296,-1.5181; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 558.4300525378 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.078e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.015 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.5179,-.2976,.2587;.574,2.6542,.1633;-.0381,2.9387,-.5573;.3461,-2.537,2.2266;.2166,-3.1794,1.523;.0758,2.7702,.9767;-.367,-1.903,2.0881;.853,.1663,-.3557;.7941,1.1546,-.127;-1.2308,3.0085,-1.7749;-.8953,3.2083,-2.6512;-1.4828,2.0759,-1.8028;2.3874,-1.0509,1.2876;2.7976,-.5318,1.9823;1.7495,-1.6614,1.7259;-.5097,-.5295,-.4983;-.2609,-1.8464,-.7862;-1.2021,-.3997,.7029;-1.1817,.1296,-1.5181; -705.40196174 558.43005254 -1263.83201428 -2090.95536420 827.12334992 -1406.59195434 701.18999260 2.00600689 40.999942609453 40.999942609453 81.999885218906 -44.218324822519 -3.736695334485 -47.955020157005 0 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6934 -681.6103 -681.4127 -531.4944 -531.0525 -531.0314 -530.9973 -530.9762 -192.2740 -35.6462 -34.3994 -34.2722 -31.8244 -31.2507 -31.1108 -30.7894 -30.6402 -17.8793 -17.7054 -17.0256 -16.8938 -16.7590 -16.6604 -15.9340 -15.2807 -15.0183 -13.7795 -13.4693 -13.1558 -12.8015 -12.6307 -12.5878 -12.4739 -12.0104 -11.8368 -11.4574 -11.4110 -10.8899 -10.8295 -10.6868 -10.6052 2.5893 2.9816 3.8283 3.9635 5.4715 5.7256 6.4478 7.5050 7.7356 8.1017 8.2138 8.8672 9.5873 10.2527 10.8718 13.2044 14.0709 15.1984 21.5943 22.0461 22.6629 23.2068 23.6207 24.3541 24.6191 24.7685 25.3873 26.0692 26.3849 26.5855 27.1272 27.6749 28.2815 29.5823 29.8645 30.2274 30.6277 30.8752 31.0719 31.6765 31.9634 32.2038 32.8774 33.0345 33.4023 33.5912 33.7074 34.3351 34.6004 34.9595 35.6560 36.1420 36.6611 36.9312 37.3501 37.6470 39.8414 40.2009 40.5586 41.9987 45.2616 45.7749 45.9817 46.8589 47.1687 47.3441 47.5908 47.6339 47.7748 47.8678 47.9934 48.2231 48.4432 48.4587 48.5793 48.8109 49.0011 49.1130 49.4893 51.9845 52.1026 52.6632 52.7776 53.6092 55.4860 57.3026 58.9871 64.9869 65.7535 67.1224 67.5130 67.7236 68.3476 69.2040 69.8141 72.2886 72.7208 73.7383 73.9932 75.1608 78.7742 81.8608 88.6100 88.9114 89.4922 270.2120 687.2608 688.3580 692.4535 693.8989 697.5489 890.7442 891.7424 899.9925 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.511931 -0.862165 0.467466 -0.833389 0.446742 0.435713 0.456967 -0.808700 0.506034 -0.845070 0.435185 0.463770 -0.862734 0.432328 0.465367 0.730714 -0.365845 -0.393703 -0.380613 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4881 8.8622 0.5325 8.8334 0.5533 0.5643 0.5430 8.8087 0.4940 8.8451 0.5648 0.5362 8.8627 0.5677 0.5346 4.2693 9.3658 9.3937 9.3806 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 0.5119 -0.8622 0.4675 -0.8334 0.4467 0.4357 0.4570 -0.8087 0.5060 -0.8451 0.4352 0.4638 -0.8627 0.4323 0.4654 0.7307 -0.3658 -0.3937 -0.3806 0.7632 1.6979 0.8052 1.7220 0.7862 0.7915 0.7919 1.8273 0.7682 1.6992 0.7921 0.7925 1.6892 0.7949 0.8059 3.6212 1.0440 1.0152 1.0344 0.7632 1.6979 0.8052 1.7220 0.7862 0.7915 0.7919 1.8273 0.7682 1.6992 0.7921 0.7925 1.6892 0.7949 0.8059 3.6212 1.0440 1.0152 1.0344 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.5434 0.2137 0.6453 0.7905 0.2152 0.1601 0.7783 0.7439 0.1569 0.5457 0.6854 0.7928 0.7195 0.7925 0.6476 0.9964 0.9309 0.9270 0 7 0 12 1 2 1 5 1 8 2 9 3 4 3 6 3 14 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006762313 -705.342170905648 7.14539 -6.61259 0.53279 6.89110 -5.88931 1.00179 5.37405 -4.70635 0.66770 1.31654 3.34637 Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.5202,-.2931,.2553;.5738,2.6545,.1652;-.044,2.9354,-.5518;.337,-2.5268,2.2235;.2155,-3.1794,1.5273;.0875,2.7824,.9829;-.3754,-1.8963,2.0661;.8552,.1693,-.36;.7922,1.1578,-.1277;-1.2344,2.9973,-1.7717;-.8898,3.1939,-2.6455;-1.4805,2.063,-1.7976;2.3847,-1.0491,1.2867;2.7991,-.5354,1.9815;1.7424,-1.6553,1.724;-.5047,-.5297,-.4984;-.259,-1.8452,-.7942;-1.1899,-.4052,.7106;-1.1864,.1316,-1.5126; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 558.8840690329 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.089e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.013 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.5202,-.2931,.2553;.5738,2.6545,.1652;-.044,2.9354,-.5518;.337,-2.5268,2.2235;.2155,-3.1794,1.5273;.0875,2.7824,.9829;-.3754,-1.8963,2.0661;.8552,.1693,-.36;.7922,1.1578,-.1277;-1.2344,2.9973,-1.7717;-.8898,3.1939,-2.6455;-1.4805,2.063,-1.7976;2.3847,-1.0491,1.2867;2.7991,-.5354,1.9815;1.7424,-1.6553,1.724;-.5047,-.5297,-.4984;-.259,-1.8452,-.7942;-1.1899,-.4052,.7106;-1.1864,.1316,-1.5126; -705.40234659 558.88406903 -1264.28641562 -2091.84816687 827.56175125 -1406.58926310 701.18691651 2.00601185 40.999945307668 40.999945307668 81.999890615335 -44.218015843992 -3.736846262276 -47.954862106269 0 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7113 -681.6254 -681.4278 -531.5108 -531.0666 -531.0212 -530.9782 -530.9756 -192.2985 -35.6502 -34.4078 -34.2808 -31.8399 -31.2520 -31.1037 -30.7888 -30.6442 -17.8958 -17.7206 -17.0291 -16.8973 -16.7691 -16.6377 -15.9385 -15.2883 -15.0226 -13.7878 -13.4686 -13.1681 -12.8102 -12.6362 -12.5899 -12.4822 -12.0172 -11.8439 -11.4718 -11.4248 -10.8954 -10.8252 -10.6897 -10.6011 2.5988 2.9954 3.8322 3.9756 5.4905 5.7699 6.4511 7.5042 7.7435 8.1059 8.2218 8.8555 9.5824 10.2436 10.8744 13.1590 14.0275 15.1671 21.5780 22.0710 22.6713 23.2041 23.6144 24.3510 24.6058 24.7640 25.3962 26.0550 26.3942 26.5788 27.1370 27.6842 28.2833 29.5928 29.8596 30.2305 30.6439 30.8967 31.1362 31.6644 31.9875 32.2292 32.8558 33.0262 33.4005 33.5996 33.7217 34.3260 34.6001 34.9389 35.6522 36.1443 36.6188 36.9108 37.3201 37.6457 39.8864 40.2274 40.5762 41.9964 45.2321 45.7206 45.9726 46.8599 47.1589 47.3346 47.5818 47.6338 47.7611 47.8609 47.9841 48.2386 48.4467 48.4755 48.5862 48.8102 48.9498 49.1190 49.5113 51.9667 52.1222 52.6934 52.7752 53.5974 55.4537 57.2762 59.0086 65.0751 65.8376 67.0730 67.5076 67.7722 68.3935 69.1377 69.7713 72.3181 72.7667 73.7630 74.0079 75.1427 78.7512 81.8824 88.5570 88.8845 89.4268 270.1710 687.3104 688.4160 692.4963 693.9259 697.5509 890.6683 891.7195 899.9429 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.512131 -0.862758 0.467460 -0.834264 0.445917 0.436183 0.457749 -0.807789 0.506532 -0.845386 0.434860 0.464113 -0.863360 0.432550 0.465394 0.732859 -0.365066 -0.395603 -0.381522 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4879 8.8628 0.5325 8.8343 0.5541 0.5638 0.5423 8.8078 0.4935 8.8454 0.5651 0.5359 8.8634 0.5675 0.5346 4.2671 9.3651 9.3956 9.3815 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 0.5121 -0.8628 0.4675 -0.8343 0.4459 0.4362 0.4577 -0.8078 0.5065 -0.8454 0.4349 0.4641 -0.8634 0.4325 0.4654 0.7329 -0.3651 -0.3956 -0.3815 0.7630 1.6972 0.8053 1.7214 0.7867 0.7912 0.7923 1.8289 0.7676 1.6992 0.7924 0.7927 1.6884 0.7948 0.8061 3.6181 1.0453 1.0134 1.0337 0.7630 1.6972 0.8053 1.7214 0.7867 0.7912 0.7923 1.8289 0.7676 1.6992 0.7924 0.7927 1.6884 0.7948 0.8061 3.6181 1.0453 1.0134 1.0337 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.5434 0.2136 0.6445 0.7902 0.2157 0.1610 0.7793 0.7408 0.1576 0.5444 0.6881 0.7931 0.7178 0.7924 0.6471 0.9982 0.9253 0.9242 0 7 0 12 1 2 1 5 1 8 2 9 3 4 3 6 3 14 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006774788 -705.342228154642 7.13100 -6.57877 0.55223 6.89160 -5.89028 1.00132 5.36575 -4.70108 0.66467 1.32264 3.36188 Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.5217,-.2903,.2536;.5744,2.655,.1639;-.0487,2.9343,-.5495;.331,-2.5222,2.2215;.2132,-3.1814,1.5309;.0967,2.7889,.9861;-.3786,-1.8909,2.0517;.8571,.172,-.3621;.7916,1.16,-.1263;-1.2364,2.9903,-1.7695;-.8882,3.1827,-2.6428;-1.4812,2.0553,-1.7919;2.382,-1.0487,1.2861;2.7993,-.5371,1.9812;1.7371,-1.6525,1.7233;-.5009,-.5287,-.4984;-.2556,-1.8427,-.7995;-1.1836,-.4089,.7137;-1.1873,.1347,-1.5084; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 559.2679932858 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.090e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.016 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.5217,-.2903,.2536;.5744,2.655,.1639;-.0487,2.9343,-.5495;.331,-2.5222,2.2215;.2132,-3.1814,1.5309;.0967,2.7889,.9861;-.3786,-1.8909,2.0517;.8571,.172,-.3621;.7916,1.16,-.1263;-1.2364,2.9903,-1.7695;-.8882,3.1827,-2.6428;-1.4812,2.0553,-1.7919;2.382,-1.0487,1.2861;2.7993,-.5371,1.9812;1.7371,-1.6525,1.7233;-.5009,-.5287,-.4984;-.2556,-1.8427,-.7995;-1.1836,-.4089,.7137;-1.1873,.1347,-1.5084; -705.40262057 559.26799329 -1264.67061386 -2092.60711732 827.93650346 -1406.58708697 701.18446639 2.00601576 40.999946659868 40.999946659868 81.999893319735 -44.217781272981 -3.737017251906 -47.954798524887 0 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7211 -681.6389 -681.4336 -531.5182 -531.0629 -531.0185 -530.9714 -530.9681 -192.3069 -35.6589 -34.4167 -34.2893 -31.8470 -31.2484 -31.0982 -30.7828 -30.6389 -17.9017 -17.7309 -17.0303 -16.8928 -16.7706 -16.6311 -15.9453 -15.2957 -15.0286 -13.7896 -13.4672 -13.1762 -12.8145 -12.6392 -12.5906 -12.4854 -12.0202 -11.8465 -11.4812 -11.4342 -10.8955 -10.8205 -10.6877 -10.5980 2.6035 3.0022 3.8323 3.9782 5.5020 5.7997 6.4578 7.5043 7.7492 8.1121 8.2304 8.8552 9.5865 10.2422 10.8810 13.1439 14.0124 15.1616 21.5725 22.0814 22.6799 23.2023 23.6091 24.3494 24.5856 24.7515 25.4033 26.0429 26.3975 26.5713 27.1375 27.6851 28.2814 29.5964 29.8532 30.2325 30.6614 30.9098 31.1689 31.6617 31.9907 32.2470 32.8488 33.0176 33.3968 33.6131 33.7267 34.3277 34.5999 34.9304 35.6569 36.1430 36.5937 36.9020 37.3125 37.6452 39.9066 40.2464 40.5959 42.0059 45.2165 45.7117 45.9716 46.8679 47.1587 47.3327 47.5817 47.6409 47.7572 47.8650 47.9806 48.2524 48.4513 48.4896 48.6027 48.8171 48.9427 49.1347 49.5194 51.9584 52.1315 52.7045 52.7817 53.6029 55.4459 57.2571 59.0385 65.1276 65.8853 67.0689 67.5214 67.8080 68.4031 69.1117 69.7581 72.3350 72.7976 73.7665 74.0106 75.1568 78.7536 81.9135 88.5393 88.8842 89.4165 270.1736 687.3408 688.4547 692.5283 693.9538 697.5633 890.6422 891.7161 899.9281 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.512156 -0.862786 0.467583 -0.834951 0.445558 0.436117 0.458276 -0.807143 0.506714 -0.845838 0.434840 0.464479 -0.863364 0.432475 0.465315 0.732891 -0.364392 -0.396291 -0.381640 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4878 8.8628 0.5324 8.8350 0.5544 0.5639 0.5417 8.8071 0.4933 8.8458 0.5652 0.5355 8.8634 0.5675 0.5347 4.2671 9.3644 9.3963 9.3816 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 0.5122 -0.8628 0.4676 -0.8350 0.4456 0.4361 0.4583 -0.8071 0.5067 -0.8458 0.4348 0.4645 -0.8634 0.4325 0.4653 0.7329 -0.3644 -0.3963 -0.3816 0.7629 1.6971 0.8052 1.7208 0.7868 0.7913 0.7925 1.8298 0.7673 1.6990 0.7924 0.7926 1.6883 0.7949 0.8062 3.6179 1.0462 1.0129 1.0337 0.7629 1.6971 0.8052 1.7208 0.7868 0.7913 0.7925 1.8298 0.7673 1.6990 0.7924 0.7926 1.6883 0.7949 0.8062 3.6179 1.0462 1.0129 1.0337 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.5433 0.2137 0.6437 0.7902 0.2164 0.1616 0.7799 0.7388 0.1582 0.5435 0.6900 0.7932 0.7166 0.7924 0.6467 0.9994 0.9224 0.9230 0 7 0 12 1 2 1 5 1 8 2 9 3 4 3 6 3 14 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006783723 -705.342248266988 7.11305 -6.55282 0.56023 6.88278 -5.88403 0.99875 5.36644 -4.69941 0.66703 1.32525 3.36852 Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.5248,-.2846,.2523;.5757,2.6564,.1612;-.0531,2.9314,-.5498;.3217,-2.5154,2.2178;.2082,-3.1874,1.5391;.1072,2.7968,.9879;-.3836,-1.8836,2.0301;.861,.1773,-.3654;.7944,1.1657,-.1286;-1.2407,2.9808,-1.7649;-.8883,3.1647,-2.6381;-1.4835,2.0445,-1.7792;2.3768,-1.048,1.2857;2.7959,-.5401,1.9833;1.7301,-1.6527,1.7201;-.4941,-.5258,-.4981;-.2479,-1.837,-.8065;-1.173,-.4133,.7176;-1.1879,.1403,-1.5009; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 559.9698899389 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.084e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.016 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.5248,-.2846,.2523;.5757,2.6564,.1612;-.0531,2.9314,-.5498;.3217,-2.5154,2.2178;.2082,-3.1874,1.5391;.1072,2.7968,.9879;-.3836,-1.8836,2.0301;.861,.1773,-.3654;.7944,1.1657,-.1286;-1.2407,2.9808,-1.7649;-.8883,3.1647,-2.6381;-1.4835,2.0445,-1.7792;2.3768,-1.048,1.2857;2.7959,-.5401,1.9833;1.7301,-1.6527,1.7201;-.4941,-.5258,-.4981;-.2479,-1.837,-.8065;-1.173,-.4133,.7176;-1.1879,.1403,-1.5009; -705.40304621 559.96988994 -1265.37293615 -2094.00382360 828.63088745 -1406.59000736 701.18696115 2.00601278 40.999950740349 40.999950740349 81.999901480699 -44.218095754822 -3.737389588735 -47.955485343557 0 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7400 -681.6547 -681.4365 -531.5144 -531.0697 -531.0117 -530.9686 -530.9560 -192.3095 -35.6759 -34.4339 -34.3000 -31.8499 -31.2449 -31.0882 -30.7745 -30.6283 -17.9053 -17.7445 -17.0351 -16.8864 -16.7749 -16.6274 -15.9556 -15.3074 -15.0401 -13.7950 -13.4654 -13.1844 -12.8211 -12.6445 -12.5919 -12.4875 -12.0216 -11.8490 -11.4926 -11.4442 -10.8937 -10.8141 -10.6858 -10.5894 2.6112 3.0120 3.8353 3.9823 5.5213 5.8474 6.4713 7.5059 7.7577 8.1228 8.2505 8.8594 9.6028 10.2458 10.8992 13.1297 14.0069 15.1685 21.5561 22.0874 22.6946 23.1982 23.6105 24.3483 24.5516 24.7303 25.4170 26.0166 26.3942 26.5563 27.1409 27.6841 28.2782 29.6050 29.8422 30.2404 30.6904 30.9346 31.2249 31.6624 32.0038 32.2756 32.8399 33.0040 33.3878 33.6363 33.7350 34.3343 34.6001 34.9219 35.6530 36.1471 36.5474 36.8929 37.3121 37.6464 39.9264 40.2828 40.6322 42.0319 45.2008 45.7323 45.9836 46.8891 47.1572 47.3334 47.5833 47.6494 47.7558 47.8691 47.9793 48.2730 48.4633 48.5100 48.6362 48.8357 48.9598 49.1631 49.5243 51.9537 52.1432 52.7195 52.8030 53.6067 55.4414 57.2468 59.0986 65.2192 65.9569 67.0831 67.5618 67.8453 68.3916 69.0864 69.7497 72.3804 72.8537 73.7892 74.0239 75.1976 78.7822 81.9784 88.5322 88.8979 89.4349 270.2073 687.3873 688.5150 692.5783 693.9889 697.5877 890.6297 891.7197 899.9232 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.512310 -0.863397 0.467733 -0.836053 0.444956 0.436344 0.459200 -0.806323 0.506969 -0.846200 0.434777 0.464985 -0.863727 0.432492 0.465523 0.731989 -0.363337 -0.396762 -0.381476 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4877 8.8634 0.5323 8.8361 0.5550 0.5637 0.5408 8.8063 0.4930 8.8462 0.5652 0.5350 8.8637 0.5675 0.5345 4.2680 9.3633 9.3968 9.3815 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 0.5123 -0.8634 0.4677 -0.8361 0.4450 0.4363 0.4592 -0.8063 0.5070 -0.8462 0.4348 0.4650 -0.8637 0.4325 0.4655 0.7320 -0.3633 -0.3968 -0.3815 0.7625 1.6963 0.8052 1.7199 0.7871 0.7912 0.7927 1.8308 0.7668 1.6992 0.7924 0.7926 1.6878 0.7949 0.8062 3.6186 1.0474 1.0128 1.0341 0.7625 1.6963 0.8052 1.7199 0.7871 0.7912 0.7927 1.8308 0.7668 1.6992 0.7924 0.7926 1.6878 0.7949 0.8062 3.6186 1.0474 1.0128 1.0341 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.5429 0.2138 0.6421 0.7900 0.2172 0.1631 0.7807 0.7356 0.1589 0.5421 0.6928 0.7932 0.7147 0.7924 0.6458 1.0014 0.9190 0.9216 0 7 0 12 1 2 1 5 1 8 2 9 3 4 3 6 3 14 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006798858 -705.342266100916 7.07435 -6.50715 0.56720 6.85252 -5.86752 0.98500 5.36281 -4.69402 0.66879 1.31880 3.35212 Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.5253,-.2853,.2536;.5765,2.6576,.1586;-.0516,2.9331,-.5529;.3233,-2.5193,2.2182;.2071,-3.1901,1.5394;.1053,2.7941,.9842;-.3813,-1.8865,2.034;.862,.1775,-.3642;.7968,1.1663,-.1291;-1.2407,2.983,-1.7649;-.8914,3.166,-2.6394;-1.4857,2.0474,-1.7781;2.3765,-1.0489,1.2865;2.7926,-.5393,1.9847;1.7294,-1.654,1.7202;-.4937,-.5248,-.4977;-.2467,-1.8358,-.8064;-1.1732,-.4128,.7169;-1.1869,.1417,-1.5; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 559.9248330135 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.081e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.016 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.5253,-.2853,.2536;.5765,2.6576,.1586;-.0516,2.9331,-.5529;.3233,-2.5193,2.2182;.2071,-3.1901,1.5394;.1053,2.7941,.9842;-.3813,-1.8865,2.034;.862,.1775,-.3642;.7968,1.1663,-.1291;-1.2407,2.983,-1.7649;-.8914,3.166,-2.6394;-1.4857,2.0474,-1.7781;2.3765,-1.0489,1.2865;2.7926,-.5393,1.9847;1.7294,-1.654,1.7202;-.4937,-.5248,-.4977;-.2467,-1.8358,-.8064;-1.1732,-.4128,.7169;-1.1869,.1417,-1.5; -705.40299587 559.92483301 -1265.32782889 -2093.91421830 828.58638941 -1406.59398256 701.19098669 2.00600694 40.999951000588 40.999951000588 81.999902001176 -44.218631678938 -3.737429415994 -47.956061094932 0 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7338 -681.6487 -681.4317 -531.5115 -531.0660 -531.0140 -530.9717 -530.9587 -192.3017 -35.6751 -34.4317 -34.2970 -31.8458 -31.2477 -31.0941 -30.7773 -30.6307 -17.9012 -17.7404 -17.0352 -16.8875 -16.7742 -16.6405 -15.9544 -15.3053 -15.0392 -13.7949 -13.4677 -13.1814 -12.8204 -12.6433 -12.5922 -12.4865 -12.0201 -11.8466 -11.4885 -11.4408 -10.8923 -10.8155 -10.6846 -10.5936 2.6112 3.0108 3.8370 3.9823 5.5215 5.8419 6.4704 7.5092 7.7596 8.1236 8.2528 8.8611 9.6066 10.2472 10.9017 13.1403 14.0168 15.1770 21.5563 22.0750 22.6933 23.1981 23.6136 24.3503 24.5530 24.7318 25.4187 26.0190 26.3939 26.5599 27.1409 27.6844 28.2811 29.6014 29.8437 30.2432 30.6964 30.9367 31.2077 31.6672 31.9990 32.2678 32.8441 33.0069 33.3870 33.6431 33.7357 34.3359 34.5997 34.9271 35.6533 36.1460 36.5504 36.8967 37.3204 37.6467 39.9238 40.2814 40.6278 42.0360 45.2060 45.7529 45.9930 46.8913 47.1572 47.3346 47.5826 47.6475 47.7577 47.8675 47.9754 48.2705 48.4615 48.5095 48.6354 48.8382 48.9749 49.1599 49.5156 51.9577 52.1366 52.7113 52.8022 53.6065 55.4466 57.2594 59.1007 65.2131 65.9412 67.0997 67.5682 67.8404 68.3962 69.1008 69.7594 72.3923 72.8483 73.7986 74.0378 75.2092 78.7857 81.9794 88.5454 88.9092 89.4510 270.2233 687.3808 688.5073 692.5813 693.9902 697.5857 890.6512 891.7266 899.9360 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.512294 -0.863308 0.467776 -0.835852 0.445162 0.436217 0.459042 -0.806632 0.506854 -0.846153 0.434869 0.464977 -0.863578 0.432446 0.465575 0.731287 -0.363514 -0.396296 -0.381167 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4877 8.8633 0.5322 8.8359 0.5548 0.5638 0.5410 8.8066 0.4931 8.8462 0.5651 0.5350 8.8636 0.5676 0.5344 4.2687 9.3635 9.3963 9.3812 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 0.5123 -0.8633 0.4678 -0.8359 0.4452 0.4362 0.4590 -0.8066 0.5069 -0.8462 0.4349 0.4650 -0.8636 0.4324 0.4656 0.7313 -0.3635 -0.3963 -0.3812 0.7625 1.6965 0.8051 1.7201 0.7870 0.7913 0.7927 1.8303 0.7670 1.6994 0.7923 0.7926 1.6881 0.7949 0.8061 3.6196 1.0471 1.0133 1.0344 0.7625 1.6965 0.8051 1.7201 0.7870 0.7913 0.7927 1.8303 0.7670 1.6994 0.7923 0.7926 1.6881 0.7949 0.8061 3.6196 1.0471 1.0133 1.0344 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.5427 0.2140 0.6421 0.7901 0.2172 0.1631 0.7806 0.7362 0.1589 0.5423 0.6923 0.7931 0.7150 0.7924 0.6458 1.0011 0.9202 0.9222 0 7 0 12 1 2 1 5 1 8 2 9 3 4 3 6 3 14 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006797156 -705.342269419939 7.06374 -6.50604 0.55770 6.84438 -5.86199 0.98239 5.36148 -4.69198 0.66950 1.31315 3.33776 Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.5253,-.2853,.2536;.5765,2.6576,.1586;-.0516,2.9331,-.5529;.3233,-2.5193,2.2182;.2071,-3.1901,1.5394;.1053,2.7941,.9842;-.3813,-1.8865,2.034;.862,.1775,-.3642;.7968,1.1663,-.1291;-1.2407,2.983,-1.7649;-.8914,3.166,-2.6394;-1.4857,2.0474,-1.7781;2.3765,-1.0489,1.2865;2.7926,-.5393,1.9847;1.7294,-1.654,1.7202;-.4937,-.5248,-.4977;-.2467,-1.8358,-.8064;-1.1732,-.4128,.7169;-1.1869,.1417,-1.5; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 559.9248330135 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.081e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.015 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.5253,-.2853,.2536;.5765,2.6576,.1586;-.0516,2.9331,-.5529;.3233,-2.5193,2.2182;.2071,-3.1901,1.5394;.1053,2.7941,.9842;-.3813,-1.8865,2.034;.862,.1775,-.3642;.7968,1.1663,-.1291;-1.2407,2.983,-1.7649;-.8914,3.166,-2.6394;-1.4857,2.0474,-1.7781;2.3765,-1.0489,1.2865;2.7926,-.5393,1.9847;1.7294,-1.654,1.7202;-.4937,-.5248,-.4977;-.2467,-1.8358,-.8064;-1.1732,-.4128,.7169;-1.1869,.1417,-1.5; 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