Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.4556,-1.7461,1.4115;-1.1071,-2.1823,.8577;-.8363,-.8508,1.6004;1.7666,.6942,.023;.4048,-1.0753,-1.6034;2.2765,-1.7858,-.0712;-1.3446,.7309,1.6214;-1.3205,1.0697,.6856;-1.0086,1.5344,-.8586;-.08,1.7911,-.7124;-2.1919,.9852,1.9886;-.9453,.7259,-1.3979;-.3668,-.8893,-2.1678;-.0163,-.7286,-3.0472;1.6299,1.6516,.1161;1.3548,1.7677,1.0284;1.5486,-1.1691,-.1642;.8505,-1.4383,.4961; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 301.0195001309 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 3.089e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 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 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.4556,-1.7461,1.4115;-1.1071,-2.1823,.8577;-.8363,-.8508,1.6004;1.7666,.6942,.023;.4048,-1.0753,-1.6034;2.2765,-1.7858,-.0712;-1.3446,.7309,1.6214;-1.3205,1.0697,.6856;-1.0086,1.5344,-.8586;-.08,1.7911,-.7124;-2.1919,.9852,1.9886;-.9453,.7259,-1.3979;-.3668,-.8893,-2.1678;-.0163,-.7286,-3.0472;1.6299,1.6516,.1161;1.3548,1.7677,1.0284;1.5486,-1.1691,-.1642;.8505,-1.4383,.4961; -457.67914012 301.01950013 -758.69864026 -1230.44336136 471.74472110 -912.64170585 454.96256573 2.00597098 29.999948115738 29.999948115738 59.999896231476 -30.068553862721 -2.677352310833 -32.745906173554 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 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.6192 -530.2491 -530.1930 -530.0100 -529.8797 -529.5849 -30.7723 -30.2792 -30.1924 -29.9976 -29.7634 -29.3570 -16.7567 -16.2930 -16.0630 -15.9919 -15.7671 -15.3852 -13.3267 -12.8204 -12.2009 -12.0449 -11.9063 -11.2944 -10.4516 -10.1060 -9.9515 -9.8865 -9.7720 -9.3603 2.5747 3.8604 4.1303 4.3267 4.9273 6.3645 7.4545 8.0769 8.1170 9.0180 9.4858 9.9784 22.1139 22.5936 23.2963 23.5488 23.8598 24.4398 24.9309 25.3653 26.0842 26.2604 26.6873 26.9410 27.2937 27.3879 28.3775 28.8592 29.6538 29.8654 30.6345 30.9992 31.7217 32.0592 32.8207 33.0149 33.7893 34.0483 34.5209 36.5500 37.1753 37.9536 47.1777 47.7663 47.9451 48.0989 48.4099 48.4527 48.5735 48.6398 48.6689 48.8284 48.8725 48.9673 49.0875 49.2374 49.3794 49.5960 49.8875 50.9368 51.8717 52.0192 53.4102 53.9791 54.2783 55.5626 67.0807 68.0312 68.5597 68.9323 69.9230 70.5323 73.3775 73.7708 74.4741 74.7090 75.6641 76.6802 687.5145 688.6636 691.6232 693.8606 695.0484 696.3658 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.872491 0.422594 0.465692 0.442357 0.442898 0.430280 -0.892491 0.454745 -0.893345 0.439181 0.421967 0.440898 -0.862917 0.419016 -0.857844 0.419429 -0.886877 0.466908 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8725 0.5774 0.5343 0.5576 0.5571 0.5697 8.8925 0.5453 8.8933 0.5608 0.5780 0.5591 8.8629 0.5810 8.8578 0.5806 8.8869 0.5331 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.8725 0.4226 0.4657 0.4424 0.4429 0.4303 -0.8925 0.4547 -0.8933 0.4392 0.4220 0.4409 -0.8629 0.4190 -0.8578 0.4194 -0.8869 0.4669 1.6678 0.8027 0.8085 0.8216 0.8226 0.7973 1.6327 0.8222 1.6589 0.8260 0.8038 0.8268 1.6525 0.8053 1.6636 0.8083 1.6709 0.8058 1.6678 0.8027 0.8085 0.8216 0.8226 0.7973 1.6327 0.8222 1.6589 0.8260 0.8038 0.8268 1.6525 0.8053 1.6636 0.8083 1.6709 0.8058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8004 0.6386 0.1927 0.1693 0.7128 0.1068 0.6979 0.1209 0.7938 0.6206 0.8014 0.1977 0.7076 0.7054 0.1199 0.1220 0.8058 0.8010 0.6110 0 1 0 2 0 17 2 6 3 14 3 16 4 12 4 16 5 16 6 7 6 10 7 8 8 9 8 11 9 14 11 12 12 13 14 15 16 17 -0.006032737 -457.637621481161 0.12493 0.02537 0.15030 -1.04215 0.02761 -1.01454 -0.05756 0.03320 -0.02436 1.02590 2.60764 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.4545,-1.7456,1.4141;-1.1053,-2.1849,.8619;-.8367,-.8505,1.6001;1.7658,.6942,.0227;.4037,-1.0731,-1.6033;2.2759,-1.7872,-.0721;-1.3439,.7319,1.6202;-1.3225,1.064,.6819;-1.0086,1.5364,-.8598;-.0804,1.7918,-.7098;-2.1916,.9855,1.9866;-.9442,.7279,-1.3991;-.3673,-.8885,-2.1682;-.0165,-.7271,-3.0453;1.6322,1.6517,.1167;1.3543,1.7679,1.0282;1.548,-1.1703,-.1646;.8505,-1.4391,.4963; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 300.9776230977 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 3.090e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 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 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.4545,-1.7456,1.4141;-1.1053,-2.1849,.8619;-.8367,-.8505,1.6001;1.7658,.6942,.0227;.4037,-1.0731,-1.6033;2.2759,-1.7872,-.0721;-1.3439,.7319,1.6202;-1.3225,1.064,.6819;-1.0086,1.5364,-.8598;-.0804,1.7918,-.7098;-2.1916,.9855,1.9866;-.9442,.7279,-1.3991;-.3673,-.8885,-2.1682;-.0165,-.7271,-3.0453;1.6322,1.6517,.1167;1.3543,1.7679,1.0282;1.548,-1.1703,-.1646;.8505,-1.4391,.4963; -457.67911495 300.97762310 -758.65673805 -1230.34879038 471.69205234 -912.64576010 454.96664515 2.00596191 29.999947646368 29.999947646368 59.999895292736 -30.069058362376 -2.677363423254 -32.746421785630 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 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.6199 -530.2540 -530.1874 -530.0148 -529.8817 -529.5918 -30.7752 -30.2865 -30.2032 -30.0020 -29.7675 -29.3638 -16.7600 -16.3000 -16.0742 -15.9945 -15.7690 -15.3904 -13.3285 -12.8208 -12.2041 -12.0482 -11.9097 -11.3029 -10.4531 -10.1100 -9.9565 -9.8917 -9.7715 -9.3684 2.5733 3.8606 4.1374 4.3229 4.9264 6.3626 7.4547 8.0818 8.1153 9.0144 9.4818 9.9705 22.1179 22.5981 23.2975 23.5492 23.8585 24.4427 24.9294 25.3693 26.1009 26.2655 26.6873 26.9427 27.2969 27.3846 28.3730 28.8528 29.6485 29.8571 30.6336 30.9969 31.7105 32.0659 32.8111 33.0154 33.7984 34.0431 34.5184 36.5402 37.1753 37.9792 47.1767 47.7724 47.9418 48.0945 48.4068 48.4475 48.5683 48.6346 48.6633 48.8217 48.8766 48.9606 49.0822 49.2321 49.3703 49.5990 49.8840 50.9297 51.8590 52.0128 53.4057 53.9760 54.2694 55.5813 67.0964 68.0540 68.5641 68.9378 69.9205 70.5287 73.4211 73.7767 74.4849 74.6896 75.6559 76.6540 687.5154 688.6604 691.6341 693.8663 695.0485 696.3663 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.872398 0.422533 0.465540 0.442251 0.442854 0.430342 -0.892275 0.454437 -0.893051 0.438983 0.422053 0.440778 -0.862946 0.419178 -0.857723 0.419495 -0.886915 0.466862 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8724 0.5775 0.5345 0.5577 0.5571 0.5697 8.8923 0.5456 8.8931 0.5610 0.5779 0.5592 8.8629 0.5808 8.8577 0.5805 8.8869 0.5331 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.8724 0.4225 0.4655 0.4423 0.4429 0.4303 -0.8923 0.4544 -0.8931 0.4390 0.4221 0.4408 -0.8629 0.4192 -0.8577 0.4195 -0.8869 0.4669 1.6677 0.8027 0.8086 0.8217 0.8228 0.7973 1.6329 0.8225 1.6592 0.8263 0.8038 0.8269 1.6526 0.8051 1.6637 0.8083 1.6708 0.8059 1.6677 0.8027 0.8086 0.8217 0.8228 0.7973 1.6329 0.8225 1.6592 0.8263 0.8038 0.8269 1.6526 0.8051 1.6637 0.8083 1.6708 0.8059 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.8005 0.6386 0.1927 0.1695 0.7130 0.1067 0.6980 0.1209 0.7938 0.6207 0.8014 0.1980 0.7077 0.7054 0.1200 0.1221 0.8057 0.8009 0.6111 0 1 0 2 0 17 2 6 3 14 3 16 4 12 4 16 5 16 6 7 6 10 7 8 8 9 8 11 9 14 11 12 12 13 14 15 16 17 -0.006032074 -457.637627566004 0.11751 0.02653 0.14403 -1.05051 0.02912 -1.02140 -0.05709 0.03288 -0.02421 1.03179 2.62259 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.4527,-1.7467,1.417;-1.1036,-2.1894,.8678;-.8359,-.8517,1.6009;1.7667,.6941,.0237;.4017,-1.0734,-1.6034;2.2752,-1.7884,-.074;-1.3461,.7293,1.6174;-1.3198,1.0699,.6823;-1.0088,1.5372,-.8615;-.0812,1.7939,-.7112;-2.1931,.9847,1.9836;-.9432,.7291,-1.4013;-.3679,-.8864,-2.1686;-.0161,-.7245,-3.0438;1.6316,1.6514,.117;1.354,1.7681,1.0286;1.547,-1.1718,-.1655;.851,-1.4401,.497; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 300.9584363641 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 3.086e-02 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.012 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 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.4527,-1.7467,1.417;-1.1036,-2.1894,.8678;-.8359,-.8517,1.6009;1.7667,.6941,.0237;.4017,-1.0734,-1.6034;2.2752,-1.7884,-.074;-1.3461,.7293,1.6174;-1.3198,1.0699,.6823;-1.0088,1.5372,-.8615;-.0812,1.7939,-.7112;-2.1931,.9847,1.9836;-.9432,.7291,-1.4013;-.3679,-.8864,-2.1686;-.0161,-.7245,-3.0438;1.6316,1.6514,.117;1.354,1.7681,1.0286;1.547,-1.1718,-.1655;.851,-1.4401,.497; -457.67909346 300.95843636 -758.63752982 -1230.31453367 471.67700384 -912.65100629 454.97191283 2.00595021 29.999948268344 29.999948268344 59.999896536687 -30.069773689116 -2.677406256468 -32.747179945585 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 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.6163 -530.2480 -530.1894 -530.0109 -529.8836 -529.5873 -30.7723 -30.2863 -30.2081 -30.0032 -29.7668 -29.3618 -16.7583 -16.2972 -16.0806 -15.9968 -15.7714 -15.3887 -13.3265 -12.8211 -12.2045 -12.0461 -11.9074 -11.2979 -10.4515 -10.1059 -9.9573 -9.8888 -9.7737 -9.3650 2.5781 3.8643 4.1460 4.3225 4.9252 6.3691 7.4554 8.0802 8.1230 9.0173 9.4881 9.9830 22.1171 22.6071 23.2996 23.5543 23.8605 24.4439 24.9342 25.3737 26.1157 26.2598 26.6861 26.9409 27.2935 27.3888 28.3775 28.8505 29.6387 29.8553 30.6450 30.9926 31.7085 32.0722 32.8224 33.0167 33.7992 34.0481 34.5226 36.5476 37.1725 37.9818 47.1812 47.7712 47.9455 48.0960 48.4080 48.4496 48.5733 48.6307 48.6679 48.8180 48.8740 48.9656 49.0845 49.2293 49.3801 49.5938 49.8885 50.9343 51.8718 52.0128 53.4093 53.9823 54.2779 55.5747 67.0919 68.0676 68.5732 68.9553 69.9311 70.5376 73.4531 73.7865 74.4626 74.7198 75.6680 76.6958 687.5234 688.6666 691.6251 693.8675 695.0529 696.3681 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.872505 0.422530 0.465791 0.442224 0.443004 0.430227 -0.892686 0.454673 -0.893200 0.438938 0.422084 0.441014 -0.863123 0.419328 -0.857688 0.419407 -0.886877 0.466858 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8725 0.5775 0.5342 0.5578 0.5570 0.5698 8.8927 0.5453 8.8932 0.5611 0.5779 0.5590 8.8631 0.5807 8.8577 0.5806 8.8869 0.5331 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.8725 0.4225 0.4658 0.4422 0.4430 0.4302 -0.8927 0.4547 -0.8932 0.4389 0.4221 0.4410 -0.8631 0.4193 -0.8577 0.4194 -0.8869 0.4669 1.6676 0.8027 0.8083 0.8217 0.8227 0.7973 1.6324 0.8224 1.6591 0.8262 0.8037 0.8268 1.6526 0.8049 1.6635 0.8083 1.6707 0.8059 1.6676 0.8027 0.8083 0.8217 0.8227 0.7973 1.6324 0.8224 1.6591 0.8262 0.8037 0.8268 1.6526 0.8049 1.6635 0.8083 1.6707 0.8059 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8005 0.6386 0.1926 0.1691 0.7132 0.1066 0.6979 0.1209 0.7939 0.6206 0.8013 0.1979 0.7080 0.7051 0.1196 0.1223 0.8056 0.8010 0.6112 0 1 0 2 0 17 2 6 3 14 3 16 4 12 4 16 5 16 6 7 6 10 7 8 8 9 8 11 9 14 11 12 12 13 14 15 16 17 -0.006028986 -457.637627726183 0.12434 0.02535 0.14970 -1.04350 0.02758 -1.01592 -0.05105 0.03051 -0.02054 1.02709 2.61066 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.4512,-1.747,1.42;-1.1027,-2.192,.8732;-.8348,-.8519,1.6022;1.7668,.6943,.0239;.3999,-1.0737,-1.6027;2.2746,-1.7892,-.0755;-1.3464,.7291,1.6158;-1.3215,1.0671,.6798;-1.0078,1.539,-.8621;-.0797,1.7955,-.7147;-2.1937,.9842,1.9819;-.944,.7308,-1.402;-.3685,-.8836,-2.1689;-.0151,-.7224,-3.0443;1.6311,1.6514,.1181;1.3544,1.7673,1.03;1.5463,-1.1725,-.1657;.8511,-1.4415,.4972; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 300.9338417452 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 3.088e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 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 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.4512,-1.747,1.42;-1.1027,-2.192,.8732;-.8348,-.8519,1.6022;1.7668,.6943,.0239;.3999,-1.0737,-1.6027;2.2746,-1.7892,-.0755;-1.3464,.7291,1.6158;-1.3215,1.0671,.6798;-1.0078,1.539,-.8621;-.0797,1.7955,-.7147;-2.1937,.9842,1.9819;-.944,.7308,-1.402;-.3685,-.8836,-2.1689;-.0151,-.7224,-3.0443;1.6311,1.6514,.1181;1.3544,1.7673,1.03;1.5463,-1.1725,-.1657;.8511,-1.4415,.4972; -457.67909338 300.93384175 -758.61293512 -1230.27057870 471.65764358 -912.64904898 454.96995560 2.00595454 29.999948319495 29.999948319495 59.999896638990 -30.069556215579 -2.677382332739 -32.746938548318 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 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.6162 -530.2493 -530.1886 -530.0077 -529.8782 -529.5824 -30.7712 -30.2838 -30.2037 -29.9989 -29.7644 -29.3574 -16.7568 -16.2959 -16.0775 -15.9922 -15.7673 -15.3868 -13.3252 -12.8199 -12.2015 -12.0429 -11.9055 -11.2939 -10.4506 -10.1066 -9.9543 -9.8865 -9.7707 -9.3590 2.5790 3.8654 4.1450 4.3201 4.9265 6.3707 7.4556 8.0764 8.1227 9.0188 9.4886 9.9839 22.1145 22.6131 23.3013 23.5586 23.8613 24.4453 24.9343 25.3699 26.1089 26.2563 26.6878 26.9439 27.2946 27.3888 28.3839 28.8582 29.6348 29.8546 30.6467 30.9947 31.7025 32.0733 32.8185 33.0173 33.8041 34.0477 34.5259 36.5404 37.1791 37.9605 47.1841 47.7713 47.9461 48.0997 48.4102 48.4503 48.5750 48.6313 48.6678 48.8200 48.8775 48.9670 49.0868 49.2338 49.3788 49.5951 49.8907 50.9388 51.8740 52.0241 53.4093 53.9858 54.2784 55.5659 67.0764 68.0582 68.5737 68.9523 69.9302 70.5393 73.4360 73.7769 74.4863 74.7047 75.6646 76.6886 687.5232 688.6666 691.6178 693.8645 695.0500 696.3638 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.872495 0.422459 0.465771 0.442157 0.442992 0.430172 -0.892590 0.454725 -0.893236 0.439065 0.421989 0.441079 -0.863064 0.419261 -0.857749 0.419474 -0.886848 0.466838 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8725 0.5775 0.5342 0.5578 0.5570 0.5698 8.8926 0.5453 8.8932 0.5609 0.5780 0.5589 8.8631 0.5807 8.8577 0.5805 8.8868 0.5332 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.8725 0.4225 0.4658 0.4422 0.4430 0.4302 -0.8926 0.4547 -0.8932 0.4391 0.4220 0.4411 -0.8631 0.4193 -0.8577 0.4195 -0.8868 0.4668 1.6675 0.8027 0.8084 0.8217 0.8227 0.7974 1.6325 0.8223 1.6591 0.8261 0.8038 0.8267 1.6526 0.8050 1.6634 0.8083 1.6707 0.8059 1.6675 0.8027 0.8084 0.8217 0.8227 0.7974 1.6325 0.8223 1.6591 0.8261 0.8038 0.8267 1.6526 0.8050 1.6634 0.8083 1.6707 0.8059 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.8006 0.6386 0.1925 0.1692 0.7134 0.1063 0.6979 0.1210 0.7939 0.6206 0.8014 0.1979 0.7082 0.7050 0.1192 0.1223 0.8056 0.8009 0.6113 0 1 0 2 0 17 2 6 3 14 3 16 4 12 4 16 5 16 6 7 6 10 7 8 8 9 8 11 9 14 11 12 12 13 14 15 16 17 -0.006026979 -457.637631824869 0.12340 0.02546 0.14886 -1.05246 0.02944 -1.02302 -0.05434 0.03125 -0.02308 1.03405 2.62835 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.4512,-1.747,1.42;-1.1027,-2.192,.8732;-.8348,-.8519,1.6022;1.7668,.6943,.0239;.3999,-1.0737,-1.6027;2.2746,-1.7892,-.0755;-1.3464,.7291,1.6158;-1.3215,1.0671,.6798;-1.0078,1.539,-.8621;-.0797,1.7955,-.7147;-2.1937,.9842,1.9819;-.944,.7308,-1.402;-.3685,-.8836,-2.1689;-.0151,-.7224,-3.0443;1.6311,1.6514,.1181;1.3544,1.7673,1.03;1.5463,-1.1725,-.1657;.8511,-1.4415,.4972; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 300.9338417452 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 3.088e-02 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.009 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 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.4512,-1.747,1.42;-1.1027,-2.192,.8732;-.8348,-.8519,1.6022;1.7668,.6943,.0239;.3999,-1.0737,-1.6027;2.2746,-1.7892,-.0755;-1.3464,.7291,1.6158;-1.3215,1.0671,.6798;-1.0078,1.539,-.8621;-.0797,1.7955,-.7147;-2.1937,.9842,1.9819;-.944,.7308,-1.402;-.3685,-.8836,-2.1689;-.0151,-.7224,-3.0443;1.6311,1.6514,.1181;1.3544,1.7673,1.03;1.5463,-1.1725,-.1657;.8511,-1.4415,.4972; 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